diff --git a/.conda/meta.yaml b/.conda/meta.yaml index 75a0ebad4de..4a522e1acf4 100644 --- a/.conda/meta.yaml +++ b/.conda/meta.yaml @@ -34,10 +34,10 @@ requirements: - cairo - cairocffi - cantera >=2.3.0 + - chemprop - coolprop - coverage - cython >=0.25.2 - - dde - ffmpeg - gprof2dot - graphviz diff --git a/.travis.yml b/.travis.yml index e390ccb5cbd..d3863fd5e2c 100644 --- a/.travis.yml +++ b/.travis.yml @@ -7,13 +7,6 @@ env: - secure: "cfosGf5hvUhIlPoGJu0d/HFddrMwIFU7FfLwd8yRrMGkYv0ePOwAW9kmhFSxUYvuXkxzgD75cIICMFY2fSm6VXBXXzfPQD7vwzoApXf7a8vi0C64XhinXhdEyUYb5/v8fswa0zheUENYhUS1tOqDXT/h8EPNZT5wKizaA3O2Wa8=" - secure: "QXuqKYuwCocqsTMePBc5OugBbQC4/t+335TYLdkletiateP/rF/eDsVRG792/BVq5gKRZgz3NH9ipTNm5pZoCbAEPt9+eDpfts8WeAbxmjdcEjfBxxwZ69wUTPAVrezTGn2k7W2UBdFrWeUNKPAVCKIkoviXqOHFitqJEC+c6JY=" - secure: "jIyBEzR10l5SWvY5ouEYzA8YzPHIZNMXMBdcXwuwte8NCU8GBYUqhHA1L67nTaBdLhWbrZ2NireVKPQWJp3ctcI0IB6xZzaYlVpgN/udGPO+1MZd9Xhp9TWuJWrGZ9EoWGB9L5H+O7RYwcDMVH5CUrCIBdsSJuyE8aDpky1/IVE=" - matrix: - - ENV_FILE='environment_linux.yml' - - ENV_FILE='environment_py3.yml' - -matrix: - allow_failures: - - env: ENV_FILE='environment_py3.yml' stages: - test @@ -39,38 +32,36 @@ before_install: - git config --global user.name "Travis Deploy" - git config --global user.email "rmg_dev@mit.edu" -install: - # Clone RMG-database - - git clone https://github.com/ReactionMechanismGenerator/RMG-database.git - - cd RMG-Py - # Create and activate environment - - conda env create -q -f $ENV_FILE - - source activate rmg_env - # Install codecov for coverage report - - conda install -y -c conda-forge codecov - - conda list - # Setup MOPAC license key - - yes 'Yes' | $HOME/miniconda/envs/rmg_env/bin/mopac $MOPACKEY > /dev/null - # Install Q2DTor - - git clone -b arkane https://github.com/mjohnson541/Q2DTor.git external/Q2DTor - # Compile RMG - - make - -script: - - make test-unittests - - make test-functional - - make test-database - -after_success: - - codecov - - bash ./deploy.sh - jobs: include: + - stage: test + install: + # Clone RMG-database + - git clone https://github.com/ReactionMechanismGenerator/RMG-database.git + - cd RMG-Py + # Create and activate environment + - conda env create -q -f environment.yml + - source activate rmg_env + # Install codecov for coverage report + - conda install -y -c conda-forge codecov + - conda list + # Setup MOPAC license key + - yes 'Yes' | $HOME/miniconda/envs/rmg_env/bin/mopac $MOPACKEY > /dev/null + # Install Q2DTor + - git clone -b arkanepy3 https://github.com/mjohnson541/Q2DTor.git external/Q2DTor + # Compile RMG + - make + script: + - make test-unittests + - make test-functional + - make test-database + after_success: + - codecov + - bash ./deploy.sh - stage: documentation install: - cd RMG-Py - - conda env create -q -f environment_linux.yml + - conda env create -q -f environment.yml - source activate rmg_env # Install sphinx for building documentation - conda install -y sphinx @@ -82,7 +73,6 @@ jobs: - export COMMITMESSAGE="Automatic documentation rebuild" script: - make travis_setup clean html publish - after_success: skip - stage: deploy install: # Setup conda build @@ -95,7 +85,6 @@ jobs: - conda config --set anaconda_upload yes script: - conda build --token $CONDA_TOKEN --user rmg RMG-Py/.conda - after_success: skip - os: osx install: # Setup conda build @@ -108,4 +97,3 @@ jobs: - conda config --set anaconda_upload yes script: - conda build --token $CONDA_TOKEN --user rmg RMG-Py/.conda - after_success: skip diff --git a/Makefile b/Makefile index 71e4a626f85..01439639583 100644 --- a/Makefile +++ b/Makefile @@ -4,9 +4,6 @@ # ################################################################################ -DASPK=$(shell python -c 'import pydas.daspk; print(pydas.daspk.__file__)') -DASSL=$(shell python -c 'import pydas.dassl; print(pydas.dassl.__file__)') - .PHONY : all minimal main solver check cantherm clean install decython documentation mopac_travis all: main solver check @@ -15,22 +12,10 @@ minimal: python setup.py build_ext minimal --inplace --build-temp . main: - @ echo "Checking you have PyDQED..." - @ python -c 'import pydqed; print(pydqed.__file__)' python setup.py build_ext main --inplace --build-temp . solver: - -ifneq ($(DASPK),) - @ echo "DASPK solver found. Compiling with DASPK and sensitivity analysis capability..." - @ (echo DEF DASPK = 1) > rmgpy/solver/settings.pxi -else ifneq ($(DASSL),) - @ echo "DASSL solver found. Compiling with DASSL. Sensitivity analysis capabilities are off..." - @ (echo DEF DASPK = 0) > rmgpy/solver/settings.pxi -else - @ echo 'No PyDAS solvers found. Please check if you have the latest version of PyDAS.' - @ python -c 'import pydas.dassl' -endif + @ python utilities.py check-pydas python setup.py build_ext solver --inplace --build-temp . arkane: @@ -73,7 +58,7 @@ q2dtor: and HinderedRotor2D within Arkane please cite: \n\nD. Ferro-Costas, M. N. D. S.Cordeiro, D. G. Truhlar, A.\ Fernández-Ramos, Comput. Phys. Commun. 232, 190-205, 2018.\n" @ read -p "Press ENTER to continue" dummy - @ git clone https://github.com/mjohnson541/Q2DTor.git external/Q2DTor --branch arkane + @ git clone https://github.com/mjohnson541/Q2DTor.git external/Q2DTor --branch arkanepy3 decython: # de-cythonize all but the 'minimal'. Helpful for debugging in "pure python" mode. @@ -99,7 +84,7 @@ ifneq ($(OS),Windows_NT) mkdir -p testing/coverage rm -rf testing/coverage/* endif - nosetests --nocapture --nologcapture --all-modules -A 'functional' --verbose --exe rmgpy arkane + nosetests --nologcapture --all-modules -A 'functional' --verbose --exe rmgpy arkane test-database: nosetests --nocapture --nologcapture --verbose --detailed-errors testing/databaseTest.py diff --git a/arkane/inputTest.py b/arkane/inputTest.py index 5f9a839d72f..6a6da8c5b65 100644 --- a/arkane/inputTest.py +++ b/arkane/inputTest.py @@ -201,8 +201,8 @@ def test_reaction(self): self.assertEqual(rxn.label, 'CH2O+H=Methoxy') self.assertEqual(len(rxn.reactants), 2) self.assertEqual(len(rxn.products), 1) - self.assertAlmostEqual(rxn.reactants[0].conformer.E0.value_si, 120038.96) - self.assertAlmostEqual(rxn.reactants[1].conformer.E0.value_si, 0) + self.assertAlmostEqual(rxn.reactants[0].conformer.E0.value_si, 0) + self.assertAlmostEqual(rxn.reactants[1].conformer.E0.value_si, 120038.96) self.assertAlmostEqual(rxn.products[0].conformer.E0.value_si, 39496.96) self.assertAlmostEqual(rxn.transitionState.conformer.E0.value_si, 142674.4) self.assertAlmostEqual(rxn.transitionState.frequency.value_si, -967.0) diff --git a/arkane/main.py b/arkane/main.py index 061be582c87..832e73a0de4 100644 --- a/arkane/main.py +++ b/arkane/main.py @@ -221,7 +221,7 @@ def execute(self): if supporting_info: # write supporting_info.csv for statmech jobs supporting_info_file = os.path.join(self.outputDirectory, 'supporting_information.csv') - with open(supporting_info_file, 'wb') as csvfile: + with open(supporting_info_file, 'w') as csvfile: writer = csv.writer(csvfile, delimiter=',', quotechar='"', quoting=csv.QUOTE_MINIMAL) writer.writerow(['Label', 'Symmetry Number', 'Number of optical isomers', 'Symmetry Group', 'Rotational constant (cm-1)', @@ -251,7 +251,7 @@ def execute(self): hr_file = os.path.join(self.outputDirectory, 'hindered_rotor_scan_data.csv') # find longest length to set column number for energies max_energy_length = max([len(hr[4]) for hr in hindered_rotor_info]) - with open(hr_file, 'wb') as csvfile: + with open(hr_file, 'w') as csvfile: writer = csv.writer(csvfile, delimiter=',', quotechar='"', quoting=csv.QUOTE_MINIMAL) writer.writerow(['species', 'rotor_number', 'symmetry', 'resolution (degrees)', 'pivot_atoms', 'frozen_atoms'] + diff --git a/arkane/statmech.py b/arkane/statmech.py index cbaf19a4167..0389fa4f00a 100644 --- a/arkane/statmech.py +++ b/arkane/statmech.py @@ -720,6 +720,7 @@ def create_hindered_rotor_figure(self, angle, v_list, cosineRotor, fourierRotor, ['$0$', '$\pi/4$', '$\pi/2$', '$3\pi/4$', '$\pi$', '$5\pi/4$', '$3\pi/2$', '$7\pi/4$', '$2\pi$']) self.hindered_rotor_plots.append((fig, rotorIndex)) + fig.close() def save_hindered_rotor_figures(self, directory): """ diff --git a/documentation/source/users/rmg/input.rst b/documentation/source/users/rmg/input.rst index 1bdcd467b41..a61983a0cc9 100644 --- a/documentation/source/users/rmg/input.rst +++ b/documentation/source/users/rmg/input.rst @@ -662,8 +662,8 @@ cyclic species regardless of the ``onlyCyclics`` setting. If ``onlyCyclics`` is than zero, RMG will log a warning that ``onlyCyclics`` should also be True and the machine learning estimator will be restricted to only cyclic species with the specified minimum cycle overlap. -If the estimated uncertainty of the thermo prediction is greater than any of the ``UncertaintyCutoff`` values, then -machine learning estimation is not used for that species. +Note that the current machine learning model is not yet capable of estimating uncertainty so the ``UncertaintyCutoff`` +values do not yet have any effect. .. _pressuredependence: diff --git a/environment_py3.yml b/environment.yml similarity index 93% rename from environment_py3.yml rename to environment.yml index bf0458e2b6b..c09388bad8d 100644 --- a/environment_py3.yml +++ b/environment.yml @@ -4,12 +4,14 @@ channels: - rmg - rdkit - cantera - - anaconda + - pytorch + - conda-forge dependencies: - cairo - cairocffi - cantera >=2.3.0 - cclib + - chemprop - coolprop - coverage - cython >=0.25.2 diff --git a/environment_linux.yml b/environment_linux.yml deleted file mode 100644 index 21d63c8324e..00000000000 --- a/environment_linux.yml +++ /dev/null @@ -1,54 +0,0 @@ -name: rmg_env -channels: - - defaults - - rmg - - rdkit - - cantera - - anaconda - - omnia -dependencies: - - cairo - - cairocffi - - cantera >=2.3.0 - - cclib - - coolprop - - coverage - - cython >=0.25.2 - - dde - - ffmpeg - - future - - gprof2dot - - graphviz - - h5py - - jinja2 - - jupyter - - lpsolve55 - - markupsafe - - matplotlib >=1.5 - - mock - - mopac - - mpmath - - muq - - networkx - - nose - - numpy >=1.10.0 - - openbabel - - psutil - - pydas >=1.0.1 - - pydot ==1.2.2 - - pydot-ng - - pydqed >=1.0.0 - - pygpu - - pymongo - - pyparsing - - pyrdl - - python >=2.7 - - pyyaml - - quantities - - rdkit >=2018 - - scikit-learn - - scipy - - symmetry - - textgenrnn - - xlwt - - numdifftools diff --git a/environment_mac.yml b/environment_mac.yml deleted file mode 100644 index a58e608ffa5..00000000000 --- a/environment_mac.yml +++ /dev/null @@ -1,54 +0,0 @@ -name: rmg_env -channels: - - defaults - - rmg - - rdkit - - cantera - - anaconda - - omnia -dependencies: - - cairo - - cairocffi - - cantera >=2.3.0 - - cclib - - coolprop - - coverage - - cython >=0.25.2 - - dde - - ffmpeg - - future - - gprof2dot - - graphviz - - h5py - - jinja2 - - jupyter - - lpsolve55 - - markupsafe - - matplotlib >=1.5 - - mock - - mopac - - mpmath -# - muq - - networkx - - nose - - numpy >=1.10.0 - - openbabel - - psutil - - pydas >=1.0.1 - - pydot ==1.2.2 - - pydot-ng - - pydqed >=1.0.0 - - pygpu - - pymongo - - pyparsing - - pyrdl - - python >=2.7 - - pyyaml - - quantities - - rdkit >=2018 - - scikit-learn - - scipy - - symmetry - - textgenrnn - - xlwt - - numdifftools diff --git a/environment_windows.yml b/environment_windows.yml deleted file mode 100644 index e349da1945c..00000000000 --- a/environment_windows.yml +++ /dev/null @@ -1,55 +0,0 @@ -name: rmg_env -channels: - - defaults - - rmg - - rdkit - - cantera - - anaconda - - omnia -dependencies: - - cairo - - cairocffi - - cantera >=2.3.0 - - cclib - - coolprop - - coverage - - cython >=0.25.2 - - dde - - ffmpeg - - future - - gprof2dot - - graphviz - - h5py - - jinja2 - - jupyter - - lpsolve55 - - markupsafe - - matplotlib >=1.5 - - mingwpy - - mock - - mopac - - mpmath -# - muq - - networkx - - nose - - numpy >=1.10.0 - - openbabel - - psutil - - pydas >=1.0.1 - - pydot ==1.2.2 - - pydot-ng - - pydqed >=1.0.0 - - pygpu - - pymongo - - pyparsing - - pyrdl - - python >=2.7 - - pyyaml - - quantities - - rdkit >=2018 - - scikit-learn - - scipy - - symmetry - - textgenrnn - - xlwt - - numdifftools diff --git a/examples/arkane/species/N4H6/N4H6/N4H6.py b/examples/arkane/species/N4H6/N4H6.py similarity index 100% rename from examples/arkane/species/N4H6/N4H6/N4H6.py rename to examples/arkane/species/N4H6/N4H6.py diff --git a/examples/arkane/species/N4H6/N4H6/freq.log b/examples/arkane/species/N4H6/freq.log similarity index 100% rename from examples/arkane/species/N4H6/N4H6/freq.log rename to examples/arkane/species/N4H6/freq.log diff --git a/examples/arkane/species/N4H6/input.py b/examples/arkane/species/N4H6/input.py index faeec1b0be8..b349a254108 100644 --- a/examples/arkane/species/N4H6/input.py +++ b/examples/arkane/species/N4H6/input.py @@ -8,6 +8,6 @@ useHinderedRotors = True useBondCorrections = True -species('N4H6','N4H6/N4H6.py') +species('N4H6', 'N4H6.py') thermo('N4H6', 'NASA') diff --git a/examples/arkane/species/N4H6/N4H6/sp.out b/examples/arkane/species/N4H6/sp.out similarity index 100% rename from examples/arkane/species/N4H6/N4H6/sp.out rename to examples/arkane/species/N4H6/sp.out diff --git a/examples/rmg/minimal_ml/RMG.sh b/examples/rmg/minimal_ml/RMG.sh index d3c233ad22a..538ccf6a5ae 100644 --- a/examples/rmg/minimal_ml/RMG.sh +++ b/examples/rmg/minimal_ml/RMG.sh @@ -16,5 +16,4 @@ # command. # Run RMG on the input.py file. -export KERAS_BACKEND=theano python ../../../rmg.py input.py diff --git a/rmgpy/chemkin.pyx b/rmgpy/chemkin.pyx index b8f9162290c..191b320f44d 100644 --- a/rmgpy/chemkin.pyx +++ b/rmgpy/chemkin.pyx @@ -143,7 +143,7 @@ def readThermoEntry(entry, Tmin=0, Tint=0, Tmax=0): a6_low = Ffloat(lines[3][45:60].strip()) except (IndexError, ValueError) as e: logging.warning('Error while reading thermo entry for species {0}'.format(species)) - logging.warning(e.message) + logging.warning(str(e)) return species, None, None # Construct and return the thermodynamics model @@ -340,7 +340,7 @@ def _readKineticsReaction(line, speciesDict, Aunits, Eunits): raise ChemkinError( 'Third body colliders in reactants and products of reaction {0} are not identical!'.format(reaction)) extra_parenthesis = collider.count('(') - 1 - for i in xrange(extra_parenthesis): + for i in range(extra_parenthesis): # allow for species like N2(5) or CH2(T)(15) to be read as specific colliders, # although currently not implemented in Chemkin. See RMG-Py #1070 collider += ')' @@ -845,17 +845,6 @@ def removeCommentFromLine(line): if index < len(line): line = line[0:index] + '\n' - try: - ucomment = comment.decode('utf-8') - except UnicodeDecodeError: - try: - ucomment = comment.decode('latin-1') - except UnicodeDecodeError: - ucomment = comment.decode('windows-1252', errors='replace') - # Convert back to utf-8. - # Other parts of RMG-Py expect a string object not a unicode object, - # but at least this way we know what the encoding is. - comment = ucomment.encode('utf-8', 'replace') return line, comment @@ -903,8 +892,8 @@ def loadChemkinFile(path, dictionaryPath=None, transportPath=None, readComments= if dictionaryPath: species_dict = loadSpeciesDictionary(dictionaryPath) - with open(path, 'r+b') as f: - + with open(path, 'r') as f: + previous_line = f.tell() line0 = f.readline() while line0 != '': line = removeCommentFromLine(line0)[0] @@ -912,21 +901,22 @@ def loadChemkinFile(path, dictionaryPath=None, transportPath=None, readComments= if 'SPECIES' in line.upper(): # Unread the line (we'll re-read it in readReactionBlock()) - f.seek(-len(line0), 1) + f.seek(previous_line) readSpeciesBlock(f, species_dict, species_aliases, species_list) elif 'THERM' in line.upper() and thermoPath is None: # Skip this if a thermo file is specified # Unread the line (we'll re-read it in readThermoBlock()) - f.seek(-len(line0), 1) + f.seek(previous_line) readThermoBlock(f, species_dict) elif 'REACTIONS' in line.upper(): # Reactions section # Unread the line (we'll re-read it in readReactionBlock()) - f.seek(-len(line0), 1) + f.seek(previous_line) reaction_list = readReactionsBlock(f, species_dict, readComments=readComments) + previous_line = f.tell() line0 = f.readline() # Read in the thermo data from the thermo file @@ -988,12 +978,12 @@ cpdef _process_duplicate_reactions(list reactionList): cdef Reaction reaction, reaction1, reaction2 cdef KineticsModel kinetics - for index1 in xrange(len(reactionList)): + for index1 in range(len(reactionList)): reaction1 = reactionList[index1] if reaction1 in duplicate_reactions_to_remove: continue - for index2 in xrange(index1 + 1, len(reactionList)): + for index2 in range(index1 + 1, len(reactionList)): reaction2 = reactionList[index2] if (reaction1.reactants == reaction2.reactants and reaction1.products == reaction2.products diff --git a/rmgpy/chemkinTest.py b/rmgpy/chemkinTest.py index 77241ef29d8..15affc92320 100644 --- a/rmgpy/chemkinTest.py +++ b/rmgpy/chemkinTest.py @@ -112,7 +112,7 @@ def test_readThermoEntry_NotFloat(self, mock_logging): """ species, thermo, formula = readThermoEntry(entry) - mock_logging.warning.assert_called_with("could not convert string to float: X.44813916E+00") + mock_logging.warning.assert_called_with("could not convert string to float: 'X.44813916E+00'") self.assertEqual(species, 'C2H6') self.assertIsNone(formula) self.assertIsNone(thermo) diff --git a/rmgpy/data/base.py b/rmgpy/data/base.py index 779509e08ac..673fae5ec20 100644 --- a/rmgpy/data/base.py +++ b/rmgpy/data/base.py @@ -40,9 +40,6 @@ import re from collections import OrderedDict -from builtins import str -from six import string_types - from rmgpy.data.reference import Reference, Article, Book, Thesis from rmgpy.exceptions import DatabaseError, InvalidAdjacencyListError from rmgpy.kinetics.uncertainties import RateUncertainty @@ -101,8 +98,8 @@ def __init__(self, self.data = data self.reference = reference self.referenceType = referenceType - self._shortDesc = str(shortDesc) - self._longDesc = str(longDesc) + self.shortDesc = shortDesc + self.longDesc = longDesc self.rank = rank self.nodalDistance = nodalDistance @@ -112,28 +109,6 @@ def __str__(self): def __repr__(self): return ''.format(self.index, self.label) - @property - def longDesc(self): - return self._longDesc - - @longDesc.setter - def longDesc(self, value): - if value is None: - self._longDesc = None - else: - self._longDesc = str(value) - - @property - def shortDesc(self): - return self._shortDesc - - @shortDesc.setter - def shortDesc(self, value): - if value is None: - self._shortDesc = None - else: - self._shortDesc = str(value) - def getAllDescendants(self): """ retrieve all the descendants of entry @@ -237,7 +212,7 @@ def load(self, path, local_context=None, global_context=None): # Process the file f = open(path, 'r') try: - exec(f, global_context, local_context) + exec(f.read(), global_context, local_context) except Exception: logging.error('Error while reading database {0!r}.'.format(path)) raise @@ -362,8 +337,8 @@ def save(self, path): f.write('#!/usr/bin/env python\n') f.write('# encoding: utf-8\n\n') f.write('name = "{0}"\n'.format(self.name)) - f.write('shortDesc = u"{0}"\n'.format(self.shortDesc)) - f.write('longDesc = u"""\n') + f.write('shortDesc = "{0}"\n'.format(self.shortDesc)) + f.write('longDesc = """\n') f.write(self.longDesc.strip() + '\n') f.write('"""\n') @@ -518,7 +493,7 @@ def __loadTree(self, tree): except KeyError: raise DatabaseError('Unable to find entry "{0}" from tree in dictionary.'.format(label)) - if isinstance(parent, string_types): + if isinstance(parent, str): raise DatabaseError('Unable to find parent entry "{0}" of entry "{1}" in tree.'.format(parent, label)) @@ -826,7 +801,7 @@ def saveOldLibrary(self, path): for entry in entries: if entry.data is not None: data = entry.data - if not isinstance(data, string_types): + if not isinstance(data, str): data = self.generateOldLibraryEntry(data) records.append((entry.index, [entry.label], data, entry.shortDesc)) @@ -842,7 +817,7 @@ def saveOldLibrary(self, path): f.write('{:<6d} '.format(index)) for label in labels: f.write('{:<32s} '.format(label)) - if isinstance(data, string_types): + if isinstance(data, str): f.write('{:s} '.format(data)) else: f.write('{:s} '.format(' '.join(['{:<10g}'.format(d) for d in data]))) @@ -866,7 +841,8 @@ def ancestors(self, node): """ Returns all the ancestors of a node, climbing up the tree to the top. """ - if isinstance(node, string_types): node = self.entries[node] + if isinstance(node, str): + node = self.entries[node] ancestors = [] parent = node.parent if parent is not None: @@ -878,7 +854,8 @@ def descendants(self, node): """ Returns all the descendants of a node, climbing down the tree to the bottom. """ - if isinstance(node, string_types): node = self.entries[node] + if isinstance(node, str): + node = self.entries[node] descendants = [] for child in node.children: descendants.append(child) @@ -953,7 +930,8 @@ def matchNodeToStructure(self, node, structure, atoms, strict=False): `strict` If set to ``True``, ensures that all the node's atomLabels are matched by in the structure =================== ======================================================== """ - if isinstance(node, string_types): node = self.entries[node] + if isinstance(node, str): + node = self.entries[node] group = node.item if isinstance(group, LogicNode): return group.matchToStructure(self, structure, atoms, strict) @@ -1411,10 +1389,7 @@ def saveEntry(self, f, entry, name='entry'): else: f.write(' group = "{0}",\n'.format(entry.item)) - f.write(' shortDesc = u"""{0}""",\n'.format(entry.shortDesc)) - f.write(' longDesc = \n') - f.write('u"""\n') - f.write(entry.longDesc.strip() + "\n") - f.write('""",\n') + f.write(f' shortDesc = """{entry.shortDesc.strip()}""",\n') + f.write(f' longDesc = \n"""\n{entry.longDesc.strip()}\n""",\n') f.write(')\n\n') diff --git a/rmgpy/data/kinetics/common.py b/rmgpy/data/kinetics/common.py index 75147898471..cf365309e8c 100644 --- a/rmgpy/data/kinetics/common.py +++ b/rmgpy/data/kinetics/common.py @@ -131,21 +131,9 @@ def sortEfficiencies(efficiencies0): f.write(' rank = {0},\n'.format(entry.rank)) if entry.shortDesc.strip() != '': - f.write(' shortDesc = u"""') - try: - f.write(entry.shortDesc.encode('utf-8')) - except: - f.write(entry.shortDesc.strip().encode('ascii', 'ignore') + "\n") - f.write('""",\n') - + f.write(f' shortDesc = """{entry.shortDesc.strip()}""",\n') if entry.longDesc.strip() != '': - f.write(' longDesc = \n') - f.write('u"""\n') - try: - f.write(entry.longDesc.strip().encode('utf-8') + "\n") - except: - f.write(entry.longDesc.strip().encode('ascii', 'ignore') + "\n") - f.write('""",\n') + f.write(f' longDesc = \n"""\n{entry.longDesc.strip()}\n""",\n') f.write(')\n\n') diff --git a/rmgpy/data/kinetics/database.py b/rmgpy/data/kinetics/database.py index 6cd464d8863..c52766fa91e 100644 --- a/rmgpy/data/kinetics/database.py +++ b/rmgpy/data/kinetics/database.py @@ -161,11 +161,9 @@ def loadFamilies(self, path, families=None, depositories=None): If all items begin with a `!` (e.g. ['!H_Abstraction']), then the selection will be inverted to families NOT in the list. """ - for (root, dirs, files) in os.walk(os.path.join(path)): - if root == path: - break # all we wanted was the list of dirs in the base path - - all_families = set(dirs) + dirs = os.listdir(path) + all_families = set([item for item in dirs if os.path.isdir(os.path.join(path, item))]) # Only keep folders + all_families.discard('__pycache__') # Convert input to a list to simplify processing if not isinstance(families, list): diff --git a/rmgpy/data/kinetics/family.py b/rmgpy/data/kinetics/family.py index 7fb10d9eacd..058f2b19aab 100644 --- a/rmgpy/data/kinetics/family.py +++ b/rmgpy/data/kinetics/family.py @@ -930,8 +930,8 @@ def saveGroups(self, path): f.write('#!/usr/bin/env python\n') f.write('# encoding: utf-8\n\n') f.write('name = "{0}/groups"\n'.format(self.name)) - f.write('shortDesc = u"{0}"\n'.format(self.groups.shortDesc)) - f.write('longDesc = u"""\n') + f.write('shortDesc = "{0}"\n'.format(self.groups.shortDesc)) + f.write('longDesc = """\n') f.write(self.groups.longDesc) f.write('\n"""\n\n') @@ -3404,7 +3404,7 @@ def makeBMRulesFromTemplateRxnMap(self, templateRxnMap, nprocs=1, Tref=1000.0, f index = max([e.index for e in self.rules.getEntries()] or [0]) + 1 - entries = self.groups.entries.values() + entries = list(self.groups.entries.values()) rxnlists = [(templateRxnMap[entry.label], entry.label) if entry.label in templateRxnMap.keys() else [] for entry in entries] inputs = np.array([(self.forwardRecipe.actions, rxns, Tref, fmax, label, [r.rank for r in rxns]) diff --git a/rmgpy/data/kinetics/library.py b/rmgpy/data/kinetics/library.py index c7fe4223a9a..490673ed3ab 100644 --- a/rmgpy/data/kinetics/library.py +++ b/rmgpy/data/kinetics/library.py @@ -407,7 +407,7 @@ def load(self, path, local_context=None, global_context=None): # Process the file f = open(path, 'r') try: - exec(f, global_context, local_context) + exec(f.read(), global_context, local_context) except Exception: logging.error('Error while reading database {0!r}.'.format(path)) raise @@ -557,8 +557,8 @@ def save(self, path): f.write('#!/usr/bin/env python\n') f.write('# encoding: utf-8\n\n') f.write('name = "{0}"\n'.format(self.name)) - f.write('shortDesc = u"{0}"\n'.format(self.shortDesc)) - f.write('longDesc = u"""\n') + f.write('shortDesc = "{0}"\n'.format(self.shortDesc)) + f.write('longDesc = """\n') f.write(self.longDesc.strip() + '\n') f.write('"""\n') f.write('autoGenerated={0}\n'.format(self.autoGenerated)) diff --git a/rmgpy/data/kinetics/rules.py b/rmgpy/data/kinetics/rules.py index 03594009e70..8cbec3ba621 100644 --- a/rmgpy/data/kinetics/rules.py +++ b/rmgpy/data/kinetics/rules.py @@ -41,7 +41,6 @@ from copy import deepcopy import numpy as np -from six import string_types from rmgpy.data.base import Database, Entry, getAllCombinations from rmgpy.data.kinetics.common import saveEntry @@ -229,7 +228,7 @@ def loadOld(self, path, groups, numLabels): self.entries = {} for entry in entries: index, label, data, shortDesc = entry - if isinstance(data, string_types): + if isinstance(data, str): kinetics = data rank = 0 elif isinstance(data, tuple) and len(data) == 2: diff --git a/rmgpy/data/solvation.py b/rmgpy/data/solvation.py index 1c14fb2e5c7..73e1bdcbedc 100644 --- a/rmgpy/data/solvation.py +++ b/rmgpy/data/solvation.py @@ -38,8 +38,6 @@ import os.path from copy import deepcopy -from six import string_types - import rmgpy.constants as constants from rmgpy.data.base import Database, Entry, makeLogicNode, DatabaseError from rmgpy.molecule import Molecule, Group, atomTypes @@ -111,19 +109,8 @@ def saveEntry(f, entry): else: raise DatabaseError("Not sure how to save {0!r}".format(entry.data)) - f.write(' shortDesc = u"""') - try: - f.write(entry.shortDesc.encode('utf-8')) - except: - f.write(entry.shortDesc.strip().encode('ascii', 'ignore') + "\n") - f.write('""",\n') - f.write(' longDesc = \n') - f.write('u"""\n') - try: - f.write(entry.longDesc.strip().encode('utf-8') + "\n") - except: - f.write(entry.longDesc.strip().encode('ascii', 'ignore') + "\n") - f.write('""",\n') + f.write(f' shortDesc = """{entry.shortDesc.strip()}""",\n') + f.write(f' longDesc = \n"""\n{entry.longDesc.strip()}\n""",\n') f.write(')\n\n') @@ -895,7 +882,7 @@ def __addGroupSoluteData(self, soluteData, database, molecule, atom): raise KeyError('Node has no parent with data in database.') data = node.data comment = node.label - while isinstance(data, string_types) and data is not None: + while isinstance(data, str) and data is not None: for entry in database.entries.values(): if entry.label == data: data = entry.data diff --git a/rmgpy/data/statmech.py b/rmgpy/data/statmech.py index efa46340bce..5d7889d9912 100644 --- a/rmgpy/data/statmech.py +++ b/rmgpy/data/statmech.py @@ -82,13 +82,8 @@ def saveEntry(f, entry): f.write(' reference = {0!r},\n'.format(entry.reference)) if entry.referenceType != "": f.write(' referenceType = "{0}",\n'.format(entry.referenceType)) - f.write(' shortDesc = u"""') - f.write(entry.shortDesc) - f.write('""",\n') - f.write(' longDesc = \n') - f.write('u"""\n') - f.write(entry.longDesc.strip() + "\n") - f.write('\n""",\n') + f.write(f' shortDesc = """{entry.shortDesc.strip()}""",\n') + f.write(f' longDesc = \n"""\n{entry.longDesc.strip()}\n""",\n') f.write(')\n\n') @@ -405,8 +400,9 @@ def getStatmechData(self, molecule, thermoModel): freqs_removed = 0 freq_count = len(frequencies) while freq_count > num_vibrations: - min_degeneracy, min_entry = min([(entry.data.symmetry, entry) - for entry in group_count if group_count[entry] > 0]) + min_entry = min((entry for entry in group_count if group_count[entry] > 0), + key=lambda x: x.data.symmetry) + min_degeneracy = min_entry.data.symmetry if group_count[min_entry] > 1: group_count[min_entry] -= 1 else: diff --git a/rmgpy/data/test_data/thermo/groups/adsorptionPt.py b/rmgpy/data/test_data/thermo/groups/adsorptionPt.py index df60255c13e..66740126d87 100755 --- a/rmgpy/data/test_data/thermo/groups/adsorptionPt.py +++ b/rmgpy/data/test_data/thermo/groups/adsorptionPt.py @@ -2,8 +2,8 @@ # encoding: utf-8 name = "Surface Adsorption Corrections" -shortDesc = u"" -longDesc = u""" +shortDesc = "" +longDesc = """ Changes due to adsorbing on a surface. Here, Pt(111) Note: "-h" means "horizontal". @@ -18,8 +18,8 @@ 2 X u0 """, thermo=None, - shortDesc=u"""Anything adsorbed anyhow.""", - longDesc=u""" + shortDesc="""Anything adsorbed anyhow.""", + longDesc=""" R x *********** @@ -41,8 +41,8 @@ H298=(-86.29, 'kcal/mol'), S298=(-26.39, 'cal/(mol*K)'), ), - shortDesc=u"""Came from H single-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from H single-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. R | @@ -65,8 +65,8 @@ H298=(-1.22, 'kcal/mol'), S298=(-7.73, 'cal/(mol*K)'), ), - shortDesc=u"""Came from H2 vdW-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from H2 vdW-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. R-R : @@ -90,8 +90,8 @@ H298=(-4.85, 'kcal/mol'), S298=(-22.53, 'cal/(mol*K)'), ), - shortDesc=u"""Came from H2O vdW-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from H2O vdW-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. RO-R : @@ -114,8 +114,8 @@ H298=(-46.18, 'kcal/mol'), S298=(-33.89, 'cal/(mol*K)'), ), - shortDesc=u"""Came from OH single-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from OH single-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. R | @@ -142,8 +142,8 @@ H298=(-6.72, 'kcal/mol'), S298=(-26.31, 'cal/(mol*K)'), ), - shortDesc=u"""Came from HO-OH vdW-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from HO-OH vdW-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. RO-OR : @@ -167,8 +167,8 @@ H298=(-8.59, 'kcal/mol'), S298=(-40.49, 'cal/(mol*K)'), ), - shortDesc=u"""Came from O2 bidentate, twice single-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from O2 bidentate, twice single-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. O--O | | @@ -192,8 +192,8 @@ H298=(-17.47, 'kcal/mol'), S298=(-31.56, 'cal/(mol*K)'), ), - shortDesc=u"""Came from OOH single-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from OOH single-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. OR | @@ -217,8 +217,8 @@ H298=(-99.97, 'kcal/mol'), S298=(-30.95, 'cal/(mol*K)'), ), - shortDesc=u"""Came from O double-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from O double-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. O || @@ -243,8 +243,8 @@ H298=(-16.75, 'kcal/mol'), S298=(-33.37, 'cal/(mol*K)'), ), - shortDesc=u"""Came from O-NH2 single-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from O-NH2 single-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. NR2 | @@ -272,8 +272,8 @@ H298=(-32.28, 'kcal/mol'), S298=(-34.6, 'cal/(mol*K)'), ), - shortDesc=u"""Came from O-CH3 single-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from O-CH3 single-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. CR3 | @@ -300,8 +300,8 @@ H298=(-16.11, 'kcal/mol'), S298=(-32.0, 'cal/(mol*K)'), ), - shortDesc=u"""Came from NH3 vdW-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from NH3 vdW-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. R2N-R : @@ -325,8 +325,8 @@ H298=(-48.33, 'kcal/mol'), S298=(-47.88, 'cal/(mol*K)'), ), - shortDesc=u"""Came from NH2 single-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from NH2 single-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. NR2 | @@ -349,8 +349,8 @@ H298=(-80.92, 'kcal/mol'), S298=(-40.72, 'cal/(mol*K)'), ), - shortDesc=u"""Came from NH double-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from NH double-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. *********** """ ) @@ -369,8 +369,8 @@ H298=(-147.51, 'kcal/mol'), S298=(-32.92, 'cal/(mol*K)'), ), - shortDesc=u"""Came from N triple-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from N triple-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. N ||| @@ -396,8 +396,8 @@ H298=(-15.69, 'kcal/mol'), S298=(-32.2, 'cal/(mol*K)'), ), - shortDesc=u"""Came from H2N-OH vdW-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from H2N-OH vdW-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. R2N-OR : @@ -421,8 +421,8 @@ H298=(-30.08, 'kcal/mol'), S298=(-32.78, 'cal/(mol*K)'), ), - shortDesc=u"""Came from HN-O vdW-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from HN-O vdW-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. RN=O : @@ -447,8 +447,8 @@ H298=(-32.32, 'kcal/mol'), S298=(-45.51, 'cal/(mol*K)'), ), - shortDesc=u"""Came from HN-OH single-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from HN-OH single-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. R-N-OR | @@ -471,8 +471,8 @@ H298=(-37.18, 'kcal/mol'), S298=(-40.63, 'cal/(mol*K)'), ), - shortDesc=u"""Came from NO single-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from NO single-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. O || @@ -498,8 +498,8 @@ H298=(-32.66, 'kcal/mol'), S298=(-29.32, 'cal/(mol*K)'), ), - shortDesc=u"""Came from NO-h bidentate, double- and single-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from NO-h bidentate, double- and single-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. N--O || | @@ -523,8 +523,8 @@ H298=(-75.72, 'kcal/mol'), S298=(-44.7, 'cal/(mol*K)'), ), - shortDesc=u"""Came from NOH double-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from NOH double-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. OR | @@ -553,8 +553,8 @@ H298=(-23.19, 'kcal/mol'), S298=(-31.95, 'cal/(mol*K)'), ), - shortDesc=u"""Came from H2N-NH2 vdW-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from H2N-NH2 vdW-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. R2N-NR2 : @@ -579,8 +579,8 @@ H298=(-20.58, 'kcal/mol'), S298=(-42.07, 'cal/(mol*K)'), ), - shortDesc=u"""Came from HN-NH vdW-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from HN-NH vdW-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. RN=NR : @@ -604,8 +604,8 @@ H298=(-2.39, 'kcal/mol'), S298=(-13.89, 'cal/(mol*K)'), ), - shortDesc=u"""Came from NN bidentate, twice single-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from NN bidentate, twice single-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. N==N | | @@ -631,8 +631,8 @@ H298=(-29.97, 'kcal/mol'), S298=(-45.43, 'cal/(mol*K)'), ), - shortDesc=u"""Came from HN-NH2 single-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from HN-NH2 single-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. R-N-NR2 | @@ -656,8 +656,8 @@ H298=(-25.14, 'kcal/mol'), S298=(-43.45, 'cal/(mol*K)'), ), - shortDesc=u"""Came from N-NH single-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from N-NH single-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. NR || @@ -684,8 +684,8 @@ H298=(-47.66, 'kcal/mol'), S298=(-43.17, 'cal/(mol*K)'), ), - shortDesc=u"""Came from N-NH2 double-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from N-NH2 double-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. NR2 | @@ -713,8 +713,8 @@ H298=(-23.37, 'kcal/mol'), S298=(-43.91, 'cal/(mol*K)'), ), - shortDesc=u"""Came from HN-NH-h bidentate, twice single-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from HN-NH-h bidentate, twice single-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. RN--NR | | @@ -741,8 +741,8 @@ H298=(-43.5, 'kcal/mol'), S298=(-46.63, 'cal/(mol*K)'), ), - shortDesc=u"""Came from HN-CH3 single-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from HN-CH3 single-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. R-N-CR3 | @@ -767,8 +767,8 @@ H298=(-39.07, 'kcal/mol'), S298=(-44.16, 'cal/(mol*K)'), ), - shortDesc=u"""Came from N-CH2 single-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from N-CH2 single-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. CR2 || @@ -796,8 +796,8 @@ H298=(-71.1, 'kcal/mol'), S298=(-47.17, 'cal/(mol*K)'), ), - shortDesc=u"""Came from N-CH3 double-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from N-CH3 double-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. CR3 | @@ -823,8 +823,8 @@ H298=(-16.1, 'kcal/mol'), S298=(-33.93, 'cal/(mol*K)'), ), - shortDesc=u"""Came from ON-O single-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from ON-O single-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. O-N=O | @@ -846,8 +846,8 @@ H298=(-156.9, 'kcal/mol'), S298=(-31.82, 'cal/(mol*K)'), ), - shortDesc=u"""Came from C quadruple-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from C quadruple-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. C |||| @@ -871,8 +871,8 @@ H298=(-137.31, 'kcal/mol'), S298=(-41.99, 'cal/(mol*K)'), ), - shortDesc=u"""Came from C-C bidentate, twice double-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from C-C bidentate, twice double-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. C--C | | @@ -897,8 +897,8 @@ H298=(-93.15, 'kcal/mol'), S298=(-48.06, 'cal/(mol*K)'), ), - shortDesc=u"""Came from C-CH2 double-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from C-CH2 double-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. CR2 || @@ -926,8 +926,8 @@ H298=(-129.74, 'kcal/mol'), S298=(-45.92, 'cal/(mol*K)'), ), - shortDesc=u"""Came from C-CH3 triple-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from C-CH3 triple-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. CR3 | @@ -952,8 +952,8 @@ H298=(-145.5, 'kcal/mol'), S298=(-40.0, 'cal/(mol*K)'), ), - shortDesc=u"""Came from CH triple-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from CH triple-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. R | @@ -981,8 +981,8 @@ H298=(-47.33, 'kcal/mol'), S298=(-31.36, 'cal/(mol*K)'), ), - shortDesc=u"""Came from CH-CH bidentate, twice double-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from CH-CH bidentate, twice double-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. R-C--C-R || || @@ -1006,8 +1006,8 @@ H298=(-85.5, 'kcal/mol'), S298=(-42.7, 'cal/(mol*K)'), ), - shortDesc=u"""Came from CH2 double-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from CH2 double-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. R-C-R || @@ -1035,8 +1035,8 @@ H298=(-22.63, 'kcal/mol'), S298=(-41.46, 'cal/(mol*K)'), ), - shortDesc=u"""Came from CH2-CH2 bidentate, twice single-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from CH2-CH2 bidentate, twice single-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. R2C--CR2 | | @@ -1061,8 +1061,8 @@ H298=(-41.63, 'kcal/mol'), S298=(-32.73, 'cal/(mol*K)'), ), - shortDesc=u"""Came from CH3 single-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from CH3 single-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. CR3 | @@ -1091,8 +1091,8 @@ H298=(-4.64, 'kcal/mol'), S298=(-15.11, 'cal/(mol*K)'), ), - shortDesc=u"""Came from CH3-CH3 vdW-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from CH3-CH3 vdW-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. R3C-CR3 : @@ -1118,8 +1118,8 @@ H298=(-2.4, 'kcal/mol'), S298=(-6.92, 'cal/(mol*K)'), ), - shortDesc=u"""Came from CH4 vdW-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from CH4 vdW-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. R3C-R : @@ -1143,8 +1143,8 @@ H298=(-77.01, 'kcal/mol'), S298=(-34.98, 'cal/(mol*K)'), ), - shortDesc=u"""Came from CN bidentate, double- and single-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from CN bidentate, double- and single-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. C==N || | @@ -1168,8 +1168,8 @@ H298=(-40.56, 'kcal/mol'), S298=(-30.68, 'cal/(mol*K)'), ), - shortDesc=u"""Came from CNH double-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from CNH double-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. NR || @@ -1196,8 +1196,8 @@ H298=(-94.24, 'kcal/mol'), S298=(-49.82, 'cal/(mol*K)'), ), - shortDesc=u"""Came from CNH2 triple-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from CNH2 triple-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. NR2 | @@ -1222,8 +1222,8 @@ H298=(-34.7, 'kcal/mol'), S298=(-38.09, 'cal/(mol*K)'), ), - shortDesc=u"""Came from CO-f double-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from CO-f double-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. O || @@ -1249,8 +1249,8 @@ H298=(-99.0, 'kcal/mol'), S298=(-43.75, 'cal/(mol*K)'), ), - shortDesc=u"""Came from COH triple-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from COH triple-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. OR | @@ -1279,8 +1279,8 @@ H298=(-65.6, 'kcal/mol'), S298=(-53.04, 'cal/(mol*K)'), ), - shortDesc=u"""Came from H2C-CH bidentate, single- and double-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from H2C-CH bidentate, single- and double-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. R2C--CR | || @@ -1308,8 +1308,8 @@ H298=(-41.42, 'kcal/mol'), S298=(-38.35, 'cal/(mol*K)'), ), - shortDesc=u"""Came from H2C-CH3 single-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from H2C-CH3 single-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. R | @@ -1337,8 +1337,8 @@ H298=(-5.98, 'kcal/mol'), S298=(-33.14, 'cal/(mol*K)'), ), - shortDesc=u"""Came from H2C-NH vdW-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from H2C-NH vdW-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. R2C=NR : @@ -1365,8 +1365,8 @@ H298=(-46.51, 'kcal/mol'), S298=(-35.43, 'cal/(mol*K)'), ), - shortDesc=u"""Came from H2C-NH2 single-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from H2C-NH2 single-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. R | @@ -1393,8 +1393,8 @@ H298=(-5.18, 'kcal/mol'), S298=(-34.64, 'cal/(mol*K)'), ), - shortDesc=u"""Came from H2C-O vdW-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from H2C-O vdW-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. R2C=O : @@ -1420,8 +1420,8 @@ H298=(-44.42, 'kcal/mol'), S298=(-35.7, 'cal/(mol*K)'), ), - shortDesc=u"""Came from H2C-OH single-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from H2C-OH single-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. R | @@ -1451,8 +1451,8 @@ H298=(-20.93, 'kcal/mol'), S298=(-33.73, 'cal/(mol*K)'), ), - shortDesc=u"""Came from H3C-NH2 vdW-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from H3C-NH2 vdW-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. R3C-NR2 : @@ -1479,8 +1479,8 @@ H298=(-7.47, 'kcal/mol'), S298=(-28.83, 'cal/(mol*K)'), ), - shortDesc=u"""Came from H3C-OH vdW-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from H3C-OH vdW-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. R3C-OR : @@ -1505,8 +1505,8 @@ H298=(-95.45, 'kcal/mol'), S298=(-42.29, 'cal/(mol*K)'), ), - shortDesc=u"""Came from HC-C bidentate, single- and double-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from HC-C bidentate, single- and double-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. RC--C | || @@ -1532,8 +1532,8 @@ H298=(-65.44, 'kcal/mol'), S298=(-48.91, 'cal/(mol*K)'), ), - shortDesc=u"""Came from HC-CH2 single-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from HC-CH2 single-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. CR2 || @@ -1562,8 +1562,8 @@ H298=(-83.24, 'kcal/mol'), S298=(-44.11, 'cal/(mol*K)'), ), - shortDesc=u"""Came from HC-CH3 double-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from HC-CH3 double-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. CR3 | @@ -1589,8 +1589,8 @@ H298=(-0.94, 'kcal/mol'), S298=(-22.92, 'cal/(mol*K)'), ), - shortDesc=u"""Came from HCN vdW-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from HCN vdW-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. RC#N : @@ -1615,8 +1615,8 @@ H298=(-15.96, 'kcal/mol'), S298=(-35.76, 'cal/(mol*K)'), ), - shortDesc=u"""Came from HCN-h bidentate, twice double-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from HCN-h bidentate, twice double-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. R | @@ -1643,8 +1643,8 @@ H298=(-51.9, 'kcal/mol'), S298=(-33.8, 'cal/(mol*K)'), ), - shortDesc=u"""Came from HCNH single-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from HCNH single-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. NR || @@ -1672,8 +1672,8 @@ H298=(-58.44, 'kcal/mol'), S298=(-46.17, 'cal/(mol*K)'), ), - shortDesc=u"""Came from HCNH-h bidentate, double- and single-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from HCNH-h bidentate, double- and single-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. RC--NR || | @@ -1699,8 +1699,8 @@ H298=(-62.35, 'kcal/mol'), S298=(-33.34, 'cal/(mol*K)'), ), - shortDesc=u"""Came from HCNH2 double-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from HCNH2 double-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. NR2 | @@ -1726,8 +1726,8 @@ H298=(-51.82, 'kcal/mol'), S298=(-33.46, 'cal/(mol*K)'), ), - shortDesc=u"""Came from HCO single-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from HCO single-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. R | @@ -1754,8 +1754,8 @@ H298=(-44.71, 'kcal/mol'), S298=(-45.92, 'cal/(mol*K)'), ), - shortDesc=u"""Came from HCO-h bidentate, double- and single-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from HCO-h bidentate, double- and single-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. R | @@ -1782,8 +1782,8 @@ H298=(-69.06, 'kcal/mol'), S298=(-33.81, 'cal/(mol*K)'), ), - shortDesc=u"""Came from HCOH double-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from HCOH double-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. OR | @@ -1801,7 +1801,7 @@ 1 X u0 {2,[S,D,T,Q]} 2 C u0 {1,[S,D,T,Q]} """, - thermo=u'C-*R3', + thermo='C-*R3', ) entry( @@ -1812,7 +1812,7 @@ 1 X u0 {2,[S,D,T,Q]} 2 N u0 {1,[S,D,T,Q]} """, - thermo=u'N-*R2', + thermo='N-*R2', ) entry( @@ -1823,7 +1823,7 @@ 1 X u0 {2,[S,D,T,Q]} 2 O u0 {1,[S,D,T,Q]} """, - thermo=u'O-*R', + thermo='O-*R', ) entry( @@ -1840,7 +1840,7 @@ H298=(-45.38, 'kcal/mol'), S298=(-38.17, 'cal/(mol*K)'), ), - shortDesc=u"""Average of C-*R3, N-*R2 and O-*R thermo. """ + shortDesc="""Average of C-*R3, N-*R2 and O-*R thermo. """ ) entry( @@ -1853,7 +1853,7 @@ 3 C u0 4 C u0 """, - thermo=u'C-*R2C-*R2', + thermo='C-*R2C-*R2', ) entry( @@ -1866,7 +1866,7 @@ 3 C u0 4 N u0 """, - thermo=u'C=*RN-*R', + thermo='C=*RN-*R', ) entry( @@ -1879,7 +1879,7 @@ 3 C u0 4 O u0 """, - thermo=u'C=*RO-*R', + thermo='C=*RO-*R', ) entry( @@ -1892,7 +1892,7 @@ 3 N u0 4 N u0 """, - thermo=u'N-*RN-*R', + thermo='N-*RN-*R', ) entry( @@ -1911,7 +1911,7 @@ H298=(-37.29, 'kcal/mol'), S298=(-44.37, 'cal/(mol*K)'), ), - shortDesc=u"""Average of C-*R2C-*R2, C=*RN-*R, C=*RO-* and N-*RN-*R thermo. """ + shortDesc="""Average of C-*R2C-*R2, C=*RN-*R, C=*RO-* and N-*RN-*R thermo. """ ) entry( @@ -1928,7 +1928,7 @@ H298=(-7.79, 'kcal/mol'), S298=(-20.48, 'cal/(mol*K)'), ), - shortDesc=u"""Average of (CR4)*, (NR3)* and (OR2)* thermo. """ + shortDesc="""Average of (CR4)*, (NR3)* and (OR2)* thermo. """ ) entry( @@ -1941,8 +1941,8 @@ 3 N u0 p1 c0 {1,[S,D]} {4,[S,D]} 4 O u0 p2 c0 {2,[S,D]} {3,[S,D]} """, - thermo=u'N=*O-*', - longDesc=u"""Is there really any way to do N*O* besides N=*O-* ?""" + thermo='N=*O-*', + longDesc="""Is there really any way to do N*O* besides N=*O-* ?""" ) entry( @@ -1955,8 +1955,8 @@ 3 O u0 p2 c0 {1,S} {4,S} 4 O u0 p2 c0 {2,S} {3,S} """, - thermo=u'O-*O-*', - longDesc=u"""Is there really any way to do O*O* besides O-*O-* ?""" + thermo='O-*O-*', + longDesc="""Is there really any way to do O*O* besides O-*O-* ?""" ) entry( @@ -1968,7 +1968,7 @@ 2 N u0 {1,T} {3,[S,D]} 3 R u0 {2,[S,D]} """, - thermo=u'N*' + thermo='N*' ) entry( @@ -1982,8 +1982,8 @@ 4 R u0 {2,S} 5 R u0 {2,S} """, - thermo=u'(CR2NR)*', - longDesc=u"""Perhaps should be an average?""" + thermo='(CR2NR)*', + longDesc="""Perhaps should be an average?""" ) entry( @@ -1996,7 +1996,7 @@ 3 R u0 {2,[S,D,T]} 4 R u0 {2,[S,D,T]} """, - thermo=u'(CRN)*' + thermo='(CRN)*' ) entry( @@ -2010,8 +2010,8 @@ 4 R u0 p0 c0 {2,S} 5 R u0 p0 c0 {2,S} """, - thermo=u'(NR3)*', - longDesc=u"""Do we have data for this?""" + thermo='(NR3)*', + longDesc="""Do we have data for this?""" ) entry( @@ -2024,8 +2024,8 @@ 3 R u0 {2,D} 4 R u0 {2,S} """, - thermo=u'(NRO)*', - longDesc=u"""Parent of (RN=O)* and (RN=NR)*. Should it be an average?""" + thermo='(NRO)*', + longDesc="""Parent of (RN=O)* and (RN=NR)*. Should it be an average?""" ) tree( diff --git a/rmgpy/data/test_data/thermo/groups/group.py b/rmgpy/data/test_data/thermo/groups/group.py index d4611c5a25b..13f409b70c3 100644 --- a/rmgpy/data/test_data/thermo/groups/group.py +++ b/rmgpy/data/test_data/thermo/groups/group.py @@ -2,6 +2,6 @@ # encoding: utf-8 name = "Functional Group Additivity Values" -shortDesc = u"" -longDesc = u""" -""" \ No newline at end of file +shortDesc = "" +longDesc = """ +""" diff --git a/rmgpy/data/test_data/thermo/groups/longDistanceInteraction_cyclic.py b/rmgpy/data/test_data/thermo/groups/longDistanceInteraction_cyclic.py index 7db2e54eada..94a3e646cc8 100644 --- a/rmgpy/data/test_data/thermo/groups/longDistanceInteraction_cyclic.py +++ b/rmgpy/data/test_data/thermo/groups/longDistanceInteraction_cyclic.py @@ -2,7 +2,7 @@ # encoding: utf-8 name = "Correction for interaction distance 1" -shortDesc = u"" -longDesc = u""" +shortDesc = "" +longDesc = """ """ diff --git a/rmgpy/data/test_data/thermo/groups/longDistanceInteraction_noncyclic.py b/rmgpy/data/test_data/thermo/groups/longDistanceInteraction_noncyclic.py index 7db2e54eada..94a3e646cc8 100644 --- a/rmgpy/data/test_data/thermo/groups/longDistanceInteraction_noncyclic.py +++ b/rmgpy/data/test_data/thermo/groups/longDistanceInteraction_noncyclic.py @@ -2,7 +2,7 @@ # encoding: utf-8 name = "Correction for interaction distance 1" -shortDesc = u"" -longDesc = u""" +shortDesc = "" +longDesc = """ """ diff --git a/rmgpy/data/test_data/thermo/groups/other.py b/rmgpy/data/test_data/thermo/groups/other.py index 60bb2141d28..15baad47403 100644 --- a/rmgpy/data/test_data/thermo/groups/other.py +++ b/rmgpy/data/test_data/thermo/groups/other.py @@ -2,8 +2,8 @@ # encoding: utf-8 name = "Other Corrections" -shortDesc = u"" -longDesc = u""" +shortDesc = "" +longDesc = """ """ diff --git a/rmgpy/data/test_data/thermo/groups/polycyclic.py b/rmgpy/data/test_data/thermo/groups/polycyclic.py index a5b16b6d03e..8b591c1fbc7 100644 --- a/rmgpy/data/test_data/thermo/groups/polycyclic.py +++ b/rmgpy/data/test_data/thermo/groups/polycyclic.py @@ -2,7 +2,7 @@ # encoding: utf-8 name = "Polycyclic Ring Corrections" -shortDesc = u"" -longDesc = u""" +shortDesc = "" +longDesc = """ """ diff --git a/rmgpy/data/test_data/thermo/groups/radical.py b/rmgpy/data/test_data/thermo/groups/radical.py index 2acb7f3ae01..d4fa67b0491 100644 --- a/rmgpy/data/test_data/thermo/groups/radical.py +++ b/rmgpy/data/test_data/thermo/groups/radical.py @@ -2,18 +2,18 @@ # encoding: utf-8 name = "Radical Corrections" -shortDesc = u"" -longDesc = u""" +shortDesc = "" +longDesc = """ """ entry( index = 0, label = "Radical", group = "OR{RJ, RJ2_singlet}", - thermo = u'RJ', - shortDesc = u"""""", + thermo = 'RJ', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -25,10 +25,10 @@ """ 1 * R u1 """, - thermo = u'CJ', - shortDesc = u"""""", + thermo = 'CJ', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -40,10 +40,10 @@ """ 1 * C u1 """, - thermo = u'CsJ', - shortDesc = u"""""", + thermo = 'CsJ', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -61,9 +61,9 @@ H298 = (104.81,'kcal/mol','+|-',0.1), S298 = (0.52,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -75,10 +75,10 @@ """ 1 * O u1 """, - thermo = u'RJ', - shortDesc = u"""""", + thermo = 'RJ', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -91,10 +91,10 @@ """ 1 * R u2 """, - thermo = u'CsJ', - shortDesc = u"""""", + thermo = 'CsJ', + shortDesc = """""", longDesc = -u""" +""" """, ) diff --git a/rmgpy/data/test_data/thermo/groups/ring.py b/rmgpy/data/test_data/thermo/groups/ring.py index 7ebeba646cd..657296db28d 100644 --- a/rmgpy/data/test_data/thermo/groups/ring.py +++ b/rmgpy/data/test_data/thermo/groups/ring.py @@ -2,7 +2,7 @@ # encoding: utf-8 name = "Ring Corrections" -shortDesc = u"" -longDesc = u""" +shortDesc = "" +longDesc = """ """ diff --git a/rmgpy/data/thermo.py b/rmgpy/data/thermo.py index a6f44d7e204..e2400c99b8d 100644 --- a/rmgpy/data/thermo.py +++ b/rmgpy/data/thermo.py @@ -42,7 +42,6 @@ from copy import deepcopy import numpy as np -from six import string_types import rmgpy.constants as constants import rmgpy.molecule @@ -133,19 +132,8 @@ def saveEntry(f, entry): f.write(' reference = {0!r},\n'.format(entry.reference)) if entry.referenceType != "": f.write(' referenceType = "{0}",\n'.format(entry.referenceType)) - f.write(' shortDesc = u"""') - try: - f.write(entry.shortDesc.encode('utf-8')) - except (UnicodeEncodeError, UnicodeDecodeError): - f.write(entry.shortDesc.strip().encode('ascii', 'replace')) - f.write('""",\n') - f.write(' longDesc = \n') - f.write('u"""\n') - try: - f.write(entry.longDesc.strip().encode('utf-8') + "\n") - except (UnicodeEncodeError, UnicodeDecodeError): - f.write(entry.longDesc.strip().encode('ascii', 'replace') + "\n") - f.write('""",\n') + f.write(f' shortDesc = """{entry.shortDesc.strip()}""",\n') + f.write(f' longDesc = \n"""\n{entry.longDesc.strip()}\n""",\n') if entry.rank: f.write(" rank = {0},\n".format(entry.rank)) @@ -172,7 +160,7 @@ def generateOldLibraryEntry(data): data.S298.uncertainty / 4.184, max(data.Cpdata.uncertainty) / 4.184, ) - elif isinstance(data, string_types): + elif isinstance(data, str): return data else: return '{0:9g} {1:9g} {2:9g} {3:9g} {4:9g} {5:9g} {6:9g} {7:9g} {8:9g} {9:9g} {10:9g} {11:9g}'.format( @@ -770,10 +758,8 @@ def copyData(self, source, destination): """ destination.data = source.data destination.reference = source.reference - destination._longDesc = source._longDesc - destination._shortDesc = source._shortDesc - destination._longDesc = source.longDesc - destination._shortDesc = source.shortDesc + destination.shortDesc = source.shortDesc + destination.longDesc = source.longDesc destination.rank = source.rank destination.referenceType = source.referenceType @@ -793,10 +779,10 @@ def removeGroup(self, groupToRemove): # look for other pointers that point toward entry for entry in self.entries.values(): - if isinstance(entry.data, string_types): + if isinstance(entry.data, str): if entry.data == groupToRemove.label: # if the entryToRemove.data is also a pointer, then copy - if isinstance(groupToRemove.data, string_types): + if isinstance(groupToRemove.data, str): entry.data = groupToRemove.data # if the parent points toward entry and the data is # not a base string, we need to copy the data to the parent @@ -1758,7 +1744,7 @@ def get_thermo_data_from_ml(self, species, ml_estimator, ml_settings): if molecule.isRadical(): thermo = [self.estimateRadicalThermoViaHBI(mol, ml_estimator.get_thermo_data) for mol in species.molecule] - H298 = np.array([tdata.H298 for tdata in thermo]) + H298 = np.array([tdata.H298.value_si for tdata in thermo]) indices = H298.argsort() species.molecule = [species.molecule[ind] for ind in indices] thermo0 = thermo[indices[0]] @@ -2263,7 +2249,7 @@ def __addRingCorrectionThermoDataFromTree(self, thermoData, ring_database, molec data = node.data comment = node.label - while isinstance(data, string_types) and data is not None: + while isinstance(data, str) and data is not None: for entry in ring_database.entries.values(): if entry.label == data: data = entry.data @@ -2331,7 +2317,7 @@ def __addGroupThermoData(self, thermoData, database, molecule, atom): data = node.data comment = node.label loop_count = 0 - while isinstance(data, string_types): + while isinstance(data, str): loop_count += 1 if loop_count > 100: raise DatabaseError("Maximum iterations reached while following thermo group data pointers. A circular" @@ -2383,7 +2369,7 @@ def __removeGroupThermoData(self, thermoData, database, molecule, atom): data = node.data comment = node.label loop_count = 0 - while isinstance(data, string_types): + while isinstance(data, str): loop_count += 1 if loop_count > 100: raise DatabaseError( diff --git a/rmgpy/data/thermoTest.py b/rmgpy/data/thermoTest.py index 25fe70ecd92..8964f2f2b82 100644 --- a/rmgpy/data/thermoTest.py +++ b/rmgpy/data/thermoTest.py @@ -34,8 +34,6 @@ import os import unittest -from six import string_types - import rmgpy import rmgpy.constants as constants from external.wip import work_in_progress @@ -94,10 +92,9 @@ def setUpClass(self): # Set up ML estimator models_path = os.path.join(settings['database.directory'], 'thermo', 'ml', 'main') - Hf298_path = os.path.join(models_path, 'H298') - S298_path = os.path.join(models_path, 'S298') - Cp_path = os.path.join(models_path, 'Cp') - self.ml_estimator = MLEstimator(Hf298_path, S298_path, Cp_path) + hf298_path = os.path.join(models_path, 'hf298') + s298_cp_path = os.path.join(models_path, 's298_cp') + self.ml_estimator = MLEstimator(hf298_path, s298_cp_path) def testPickle(self): """ @@ -306,7 +303,8 @@ def testParseThermoComments(self): ) # Function should complain if there's no thermo comments - self.assertRaises(self.database.extractSourceFromComments(cineole_rad)) + with self.assertRaises(ValueError): + self.database.extractSourceFromComments(other) # Check a dummy species that has plus and minus thermo group contributions polycyclic = Species( @@ -854,7 +852,7 @@ def testRemoveGroup(self): self.assertEqual(rad_group.entries['RJ2_triplet'].data, group_to_remove2.parent.label) # If the parent pointed toward group_to_remove, we need should have copied data object Tlist = [300, 400, 500, 600, 800, 1000, 1500] - self.assertNotIsInstance(group_to_remove2.parent.data, string_types) + self.assertNotIsInstance(group_to_remove2.parent.data, str) self.assertEqual(group_to_remove2.parent.data.getEnthalpy(298), group_to_remove2.data.getEnthalpy(298)) self.assertEqual(group_to_remove2.parent.data.getEntropy(298), group_to_remove2.data.getEntropy(298)) self.assertTrue(all([group_to_remove2.parent.data.getHeatCapacity(x) == group_to_remove2.data.getHeatCapacity(x) @@ -1201,9 +1199,9 @@ def testGetCopyForOneRing(self): test_molecule = Molecule(atoms=test_atom_list) copied_molecule = Molecule(atoms=copied_atom_list) - self.assertTrue(test_atom_list != copied_atom_list) - self.assertTrue(len(test_atom_list) == len(copied_atom_list)) - self.assertTrue(test_molecule.is_equal(copied_molecule)) + self.assertNotEqual(test_atom_list, copied_atom_list) + self.assertEqual(len(test_atom_list), len(copied_atom_list)) + self.assertEqual(test_molecule, copied_molecule) def testToFailCombineTwoRingsIntoSubMolecule(self): """ @@ -1463,7 +1461,7 @@ def testCombineCycles(self): test_cycle1 = main_cycle[0:8] test_cycle2 = main_cycle[6:] joined_cycle = combineCycles(test_cycle1, test_cycle2) - self.assertTrue(sorted(main_cycle) == sorted(joined_cycle)) + self.assertEqual(set(main_cycle), set(joined_cycle)) def testSplitBicyclicIntoSingleRings1(self): """ diff --git a/rmgpy/data/transport.py b/rmgpy/data/transport.py index d5ffe6b9db0..f98e665f0f9 100644 --- a/rmgpy/data/transport.py +++ b/rmgpy/data/transport.py @@ -38,8 +38,6 @@ import os.path from copy import deepcopy -from six import string_types - import rmgpy.constants as constants from rmgpy.data.base import Database, Entry, makeLogicNode, DatabaseError from rmgpy.molecule import Molecule, Group @@ -90,22 +88,8 @@ def saveEntry(f, entry): else: raise DatabaseError("Not sure how to save {0!r}".format(entry.data)) - f.write(' shortDesc = u"""') - try: - f.write(entry.shortDesc.encode('utf-8')) - except: - f.write(entry.shortDesc.strip().encode('ascii', 'ignore')) - f.write('""",\n') - if entry.longDesc: - f.write(' longDesc = \n') - f.write('u"""\n') - try: - f.write(entry.longDesc.strip().encode('utf-8') + "\n") - except: - f.write(entry.longDesc.strip().encode('ascii', 'ignore') + "\n") - f.write('""",\n') - else: - f.write(' longDesc = u"""""",\n') + f.write(f' shortDesc = """{entry.shortDesc.strip()}""",\n') + f.write(f' longDesc = \n"""\n{entry.longDesc.strip()}\n""",\n') f.write(')\n\n') @@ -545,7 +529,7 @@ def __addCriticalPointContribution(self, groupData, database, molecule, atom): raise KeyError('Node {!r} has no parent with data in the transport database.'.format(node0)) data = node.data comment = node.label - while isinstance(data, string_types) and data is not None: + while isinstance(data, str) and data is not None: for entry in database.entries.values(): if entry.label == data: data = entry.data diff --git a/rmgpy/data/transportTest.py b/rmgpy/data/transportTest.py index 8a32fdc1d43..35f26520cbb 100644 --- a/rmgpy/data/transportTest.py +++ b/rmgpy/data/transportTest.py @@ -110,8 +110,10 @@ def test_repr(self): """ Test that a CriticalPointGroupContribution object can be reconstructed from its repr() output with no loss of information """ - criticalPointContribution = None - exec('criticalPointContribution = {0!r}'.format(self.criticalPointContribution)) + namespace = {} + exec('criticalPointContribution = {0!r}'.format(self.criticalPointContribution), globals(), namespace) + self.assertIn('criticalPointContribution', namespace) + criticalPointContribution = namespace['criticalPointContribution'] self.assertAlmostEqual(self.criticalPointContribution.Tc, criticalPointContribution.Tc, 4) self.assertAlmostEqual(self.criticalPointContribution.Pc, criticalPointContribution.Pc, 4) self.assertAlmostEqual(self.criticalPointContribution.Vc, criticalPointContribution.Vc, 4) diff --git a/rmgpy/kinetics/arrheniusTest.py b/rmgpy/kinetics/arrheniusTest.py index 416dd6602dd..d4421c44429 100644 --- a/rmgpy/kinetics/arrheniusTest.py +++ b/rmgpy/kinetics/arrheniusTest.py @@ -185,8 +185,10 @@ def test_repr(self): Test that an Arrhenius object can be reconstructed from its repr() output with no loss of information. """ - arrhenius = None - exec('arrhenius = {0!r}'.format(self.arrhenius)) + namespace = {} + exec('arrhenius = {0!r}'.format(self.arrhenius), globals(), namespace) + self.assertIn('arrhenius', namespace) + arrhenius = namespace['arrhenius'] self.assertAlmostEqual(self.arrhenius.A.value, arrhenius.A.value, delta=1e0) self.assertEqual(self.arrhenius.A.units, arrhenius.A.units) self.assertAlmostEqual(self.arrhenius.n.value, arrhenius.n.value, 4) @@ -361,8 +363,10 @@ def test_repr(self): Test that an ArrheniusEP object can be reconstructed from its repr() output with no loss of information. """ - arrhenius = None - exec('arrhenius = {0!r}'.format(self.arrhenius)) + namespace = {} + exec('arrhenius = {0!r}'.format(self.arrhenius), globals(), namespace) + self.assertIn('arrhenius', namespace) + arrhenius = namespace['arrhenius'] self.assertAlmostEqual(self.arrhenius.A.value, arrhenius.A.value, delta=1e0) self.assertEqual(self.arrhenius.A.units, arrhenius.A.units) self.assertAlmostEqual(self.arrhenius.n.value, arrhenius.n.value, 4) @@ -568,8 +572,10 @@ def test_repr(self): Test that a PDepArrhenius object can be successfully reconstructed from its repr() output with no loss of information. """ - kinetics = None - exec('kinetics = {0!r}'.format(self.kinetics)) + namespace = {} + exec('kinetics = {0!r}'.format(self.kinetics), globals(), namespace) + self.assertIn('kinetics', namespace) + kinetics = namespace['kinetics'] Narrh = 2 self.assertEqual(len(self.kinetics.pressures.value), Narrh) self.assertEqual(len(kinetics.pressures.value), Narrh) @@ -726,8 +732,10 @@ def test_repr(self): Test that a MultiArrhenius object can be reconstructed from its repr() output with no loss of information. """ - kinetics = None - exec('kinetics = {0!r}'.format(self.kinetics)) + namespace = {} + exec('kinetics = {0!r}'.format(self.kinetics), globals(), namespace) + self.assertIn('kinetics', namespace) + kinetics = namespace['kinetics'] self.assertEqual(len(self.kinetics.arrhenius), len(kinetics.arrhenius)) for arrh0, arrh in zip(self.kinetics.arrhenius, kinetics.arrhenius): self.assertAlmostEqual(arrh0.A.value, arrh.A.value, delta=1e-18) @@ -993,8 +1001,10 @@ def test_repr(self): Test that a MultiPDepArrhenius object can be reconstructed from its repr() output with no loss of information. """ - kinetics = None - exec('kinetics = {0!r}'.format(self.kinetics)) + namespace = {} + exec('kinetics = {0!r}'.format(self.kinetics), globals(), namespace) + self.assertIn('kinetics', namespace) + kinetics = namespace['kinetics'] self.assertEqual(len(self.kinetics.arrhenius), len(kinetics.arrhenius)) self.assertAlmostEqual(self.kinetics.Tmin.value, kinetics.Tmin.value, 4) self.assertEqual(self.kinetics.Tmin.units, kinetics.Tmin.units) diff --git a/rmgpy/kinetics/chebyshevTest.py b/rmgpy/kinetics/chebyshevTest.py index ab6dde4dca1..b9501236674 100644 --- a/rmgpy/kinetics/chebyshevTest.py +++ b/rmgpy/kinetics/chebyshevTest.py @@ -208,8 +208,10 @@ def test_repr(self): Test that a Chebyshev object can be reconstructed from its repr() output with no loss of information. """ - chebyshev = None - exec('chebyshev = {0!r}'.format(self.chebyshev)) + namespace = {} + exec('chebyshev = {0!r}'.format(self.chebyshev), globals(), namespace) + self.assertIn('chebyshev', namespace) + chebyshev = namespace['chebyshev'] self.assertEqual(self.chebyshev.coeffs.value.shape[0], chebyshev.coeffs.value.shape[0]) self.assertEqual(self.chebyshev.coeffs.value.shape[1], chebyshev.coeffs.value.shape[1]) for i in range(self.chebyshev.coeffs.value.shape[0]): diff --git a/rmgpy/kinetics/falloffTest.py b/rmgpy/kinetics/falloffTest.py index dbf3d3ef539..64a8cffb19a 100644 --- a/rmgpy/kinetics/falloffTest.py +++ b/rmgpy/kinetics/falloffTest.py @@ -249,8 +249,10 @@ def test_repr(self): Test that a ThirdBody object can be successfully reconstructed from its repr() output with no loss of information. """ - thirdBody = None - exec('thirdBody = {0!r}'.format(self.thirdBody)) + namespace = {} + exec('thirdBody = {0!r}'.format(self.thirdBody), globals(), namespace) + self.assertIn('thirdBody', namespace) + thirdBody = namespace['thirdBody'] self.assertAlmostEqual(self.thirdBody.arrheniusLow.A.value, thirdBody.arrheniusLow.A.value, delta=1e0) self.assertEqual(self.thirdBody.arrheniusLow.A.units, thirdBody.arrheniusLow.A.units) self.assertAlmostEqual(self.thirdBody.arrheniusLow.n.value, thirdBody.arrheniusLow.n.value, 4) @@ -438,8 +440,10 @@ def test_repr(self): Test that a Lindemann object can be reconstructed from its repr() output with no loss of information. """ - lindemann = None - exec('lindemann = {0!r}'.format(self.lindemann)) + namespace = {} + exec('lindemann = {0!r}'.format(self.lindemann), globals(), namespace) + self.assertIn('lindemann', namespace) + lindemann = namespace['lindemann'] self.assertAlmostEqual(self.lindemann.arrheniusHigh.A.value, lindemann.arrheniusHigh.A.value, delta=1e0) self.assertEqual(self.lindemann.arrheniusHigh.A.units, lindemann.arrheniusHigh.A.units) self.assertAlmostEqual(self.lindemann.arrheniusHigh.n.value, lindemann.arrheniusHigh.n.value, 4) @@ -674,8 +678,10 @@ def test_repr(self): Test that a Troe object can be reconstructed from its repr() output with no loss of information. """ - troe = None - exec('troe = {0!r}'.format(self.troe)) + namespace = {} + exec('troe = {0!r}'.format(self.troe), globals(), namespace) + self.assertIn('troe', namespace) + troe = namespace['troe'] self.assertAlmostEqual(self.troe.arrheniusHigh.A.value, troe.arrheniusHigh.A.value, delta=1e0) self.assertEqual(self.troe.arrheniusHigh.A.units, troe.arrheniusHigh.A.units) self.assertAlmostEqual(self.troe.arrheniusHigh.n.value, troe.arrheniusHigh.n.value, 4) diff --git a/rmgpy/kinetics/kineticsdataTest.py b/rmgpy/kinetics/kineticsdataTest.py index ee8845aaeb3..3daf6d1d3ef 100644 --- a/rmgpy/kinetics/kineticsdataTest.py +++ b/rmgpy/kinetics/kineticsdataTest.py @@ -149,8 +149,10 @@ def test_repr(self): Test that a KineticsData object can be reconstructed from its repr() output with no loss of information. """ - kinetics = None - exec ('kinetics = {0!r}'.format(self.kinetics)) + namespace = {} + exec('kinetics = {0!r}'.format(self.kinetics), globals(), namespace) + self.assertIn('kinetics', namespace) + kinetics = namespace['kinetics'] self.assertEqual(self.kinetics.Tdata.value.shape, kinetics.Tdata.value.shape) for T, T0 in zip(self.kinetics.Tdata.value, kinetics.Tdata.value): self.assertAlmostEqual(T, T0, 4) @@ -330,8 +332,10 @@ def test_repr(self): Test that a PDepKineticsData object can be reconstructed from its repr() output with no loss of information. """ - kinetics = None - exec ('kinetics = {0!r}'.format(self.kinetics)) + namespace = {} + exec('kinetics = {0!r}'.format(self.kinetics), globals(), namespace) + self.assertIn('kinetics', namespace) + kinetics = namespace['kinetics'] self.assertEqual(self.kinetics.Tdata.value.shape, kinetics.Tdata.value.shape) for T, T0 in zip(self.kinetics.Tdata.value, kinetics.Tdata.value): self.assertAlmostEqual(T, T0, 4) diff --git a/rmgpy/kinetics/tunnelingTest.py b/rmgpy/kinetics/tunnelingTest.py index 8f733ac9dc1..5f8b6905a27 100644 --- a/rmgpy/kinetics/tunnelingTest.py +++ b/rmgpy/kinetics/tunnelingTest.py @@ -86,8 +86,10 @@ def test_repr(self): Test that a Wigner object can be successfully reconstructed from its repr() output with no loss of information. """ - tunneling = None - exec('tunneling = {0!r}'.format(self.tunneling)) + namespace = {} + exec('tunneling = {0!r}'.format(self.tunneling), globals(), namespace) + self.assertIn('tunneling', namespace) + tunneling = namespace['tunneling'] self.assertAlmostEqual(self.tunneling.frequency.value, tunneling.frequency.value, 2) self.assertEqual(self.tunneling.frequency.units, tunneling.frequency.units) @@ -169,8 +171,10 @@ def test_repr(self): Test that an Eckart object can be successfully reconstructed from its repr() output with no loss of information. """ - tunneling = None - exec('tunneling = {0!r}'.format(self.tunneling)) + namespace = {} + exec('tunneling = {0!r}'.format(self.tunneling), globals(), namespace) + self.assertIn('tunneling', namespace) + tunneling = namespace['tunneling'] self.assertAlmostEqual(self.tunneling.frequency.value, tunneling.frequency.value, 2) self.assertEqual(self.tunneling.frequency.units, tunneling.frequency.units) self.assertAlmostEqual(self.tunneling.E0_reac.value, tunneling.E0_reac.value, 3) diff --git a/rmgpy/ml/__init__.py b/rmgpy/ml/__init__.py index 930c2614344..4ea7187055c 100644 --- a/rmgpy/ml/__init__.py +++ b/rmgpy/ml/__init__.py @@ -1,6 +1,3 @@ -#!/usr/bin/env python -# -*- coding: utf-8 -*- - ############################################################################### # # # RMG - Reaction Mechanism Generator # diff --git a/rmgpy/ml/estimator.py b/rmgpy/ml/estimator.py index 4dd1e4e299f..eb0569d6f57 100644 --- a/rmgpy/ml/estimator.py +++ b/rmgpy/ml/estimator.py @@ -1,6 +1,3 @@ -#!/usr/bin/env python -# -*- coding: utf-8 -*- - ############################################################################### # # # RMG - Reaction Mechanism Generator # @@ -28,17 +25,24 @@ # # ############################################################################### +import contextlib import os +from argparse import Namespace +from typing import Callable, Union + +try: + import chemprop +except ImportError as e: + chemprop = None + chemprop_exception = e import numpy as np -os.environ['KERAS_BACKEND'] = 'theano' -from dde.predictor import Predictor - +from rmgpy.molecule import Molecule +from rmgpy.species import Species from rmgpy.thermo import ThermoData -class MLEstimator(): - +class MLEstimator: """ A machine learning based estimator for thermochemistry prediction. @@ -48,55 +52,41 @@ class MLEstimator(): Attribute Type Description ==================== ======================= ======================= `hf298_estimator` :class:`Predictor` Hf298 estimator - `hf298_uncertainty` ``bool`` Hf298 uncertainty flag - `s298_estimator` :class:`Predictor` S298 estimator - `s298_uncertainty` ``bool`` S298 uncertainty flag - `cp_estimator` :class:`Predictor` Cp estimator - `cp_uncertainty` ``bool`` Cp uncertainty flag + `s298_cp_estimator` :class:`Predictor` S298 and Cp estimator + `temps` ``list`` Cp temperatures ==================== ======================= ======================= - """ - def __init__(self, hf298_path, s298_path, cp_path): - self.hf298_estimator, self.hf298_uncertainty = load_estimator(hf298_path) - self.s298_estimator, self.s298_uncertainty = load_estimator(s298_path) - self.cp_estimator, self.cp_uncertainty = load_estimator(cp_path) + # These should correspond to the temperatures that the ML model was + # trained on for Cp. + temps = [300.0, 400.0, 500.0, 600.0, 800.0, 1000.0, 1500.0] - def get_thermo_data(self, molecule): + def __init__(self, hf298_path: str, s298_cp_path: str): + self.hf298_estimator = load_estimator(hf298_path) + self.s298_cp_estimator = load_estimator(s298_cp_path) + + def get_thermo_data(self, molecule: Union[Molecule, str]) -> ThermoData: """ Return thermodynamic parameters corresponding to a given - :class:`Molecule` object `molecule`. Also set the - uncertainties estimated by the ML model if available. + :class:`Molecule` object `molecule` or a SMILES string. Returns: ThermoData """ + molecule = Molecule(SMILES=molecule) if isinstance(molecule, str) else molecule - # These should correspond to the temperatures that the ML model was - # trained on for Cp. - temps = [300.0, 400.0, 500.0, 600.0, 800.0, 1000.0, 1500.0] - - hf298 = self.hf298_estimator.predict(molecule=molecule, sigma=self.hf298_uncertainty) - s298 = self.s298_estimator.predict(molecule=molecule, sigma=self.s298_uncertainty) - cp = self.cp_estimator.predict(molecule=molecule, sigma=self.cp_uncertainty) - - # If uncertainty is available for the ML model, a tuple of predicted - # value and estimated uncertainty is returned. An uncertainty of None - # gets set to a valua of 0 by :class:`Quantity`. - hf298, hf298u = hf298 if isinstance(hf298, tuple) else (hf298, None) - s298, s298u = s298 if isinstance(s298, tuple) else (s298, None) - cp, cpu = cp if isinstance(cp, tuple) else (cp, None) - - cp = [np.float64(cp_i) for cp_i in cp] - if cpu is not None: - cpu = [np.float64(cpu_i) for cpu_i in cpu] + hf298 = self.hf298_estimator(molecule.SMILES)[0][0] + s298_cp = self.s298_cp_estimator(molecule.SMILES)[0] + s298, cp = s298_cp[0], s298_cp[1:] cp0 = molecule.calculateCp0() cpinf = molecule.calculateCpInf() + + # Set uncertainties to 0 because the current model cannot estimate them thermo = ThermoData( - Tdata=(temps, 'K'), - Cpdata=(cp, 'cal/(mol*K)', cpu), - H298=(hf298, 'kcal/mol', hf298u), - S298=(s298, 'cal/(mol*K)', s298u), + Tdata=(self.temps, 'K'), + Cpdata=(cp, 'cal/(mol*K)', np.zeros(len(self.temps))), + H298=(hf298, 'kcal/mol', 0), + S298=(s298, 'cal/(mol*K)', 0), Cp0=(cp0, 'J/(mol*K)'), CpInf=(cpinf, 'J/(mol*K)'), Tmin=(300.0, 'K'), @@ -106,7 +96,7 @@ def get_thermo_data(self, molecule): return thermo - def get_thermo_data_for_species(self, species): + def get_thermo_data_for_species(self, species: Species) -> ThermoData: """ Return the set of thermodynamic parameters corresponding to a given :class:`Species` object `species`. @@ -119,21 +109,62 @@ def get_thermo_data_for_species(self, species): return self.get_thermo_data(species.molecule[0]) -def load_estimator(model_path): - estimator = Predictor() - - input_file = os.path.join(model_path, 'predictor_input.py') - weights_file = os.path.join(model_path, 'full_train.h5') - model_file = os.path.join(model_path, 'full_train.json') - mean_and_std_file = os.path.join(model_path, 'full_train_mean_std.npz') - - estimator.load_input(input_file) - if os.path.exists(model_file): - estimator.load_architecture(model_file) - uncertainty = True - else: - uncertainty = False - mean_and_std_file = mean_and_std_file if os.path.exists(mean_and_std_file) else None - estimator.load_parameters(param_path=weights_file, mean_and_std_path=mean_and_std_file) +def load_estimator(model_dir: str) -> Callable[[str], np.ndarray]: + """ + Load chemprop model and return function for evaluating it. + """ + if chemprop is None: + # Delay chemprop ImportError until we actually try to use it + # so that RMG can load successfully without chemprop. + raise chemprop_exception + + args = Namespace() # Simple class to hold attributes + + # Set up chemprop predict arguments + args.checkpoint_dir = model_dir + args.checkpoint_path = None + chemprop.parsing.update_checkpoint_args(args) + args.cuda = False + + scaler, features_scaler = chemprop.utils.load_scalers(args.checkpoint_paths[0]) + train_args = chemprop.utils.load_args(args.checkpoint_paths[0]) + + # Update args with training arguments + for key, value in vars(train_args).items(): + if not hasattr(args, key): + setattr(args, key, value) + + # Load models in ensemble + models = [] + for checkpoint_path in args.checkpoint_paths: + models.append(chemprop.utils.load_checkpoint(checkpoint_path, cuda=args.cuda)) + + # Set up estimator + def estimator(smi: str): + # Make dataset + data = chemprop.data.MoleculeDataset( + [chemprop.data.MoleculeDatapoint(line=[smi], args=args)] + ) - return estimator, uncertainty + # Normalize features + if train_args.features_scaling: + data.normalize_features(features_scaler) + + # Redirect chemprop stderr to null device so that it doesn't + # print progress bars every time a prediction is made + with open(os.devnull, 'w') as f, contextlib.redirect_stderr(f): + # Predict with each model individually and sum predictions + sum_preds = np.zeros((len(data), args.num_tasks)) + for model in models: + model_preds = chemprop.train.predict( + model=model, + data=data, + batch_size=1, # We'll only predict one molecule at a time + scaler=scaler + ) + sum_preds += np.array(model_preds) + + avg_preds = sum_preds / len(models) + return avg_preds + + return estimator diff --git a/rmgpy/ml/estimator_test.py b/rmgpy/ml/estimator_test.py index 807d3e5d8a0..3118239cbd0 100644 --- a/rmgpy/ml/estimator_test.py +++ b/rmgpy/ml/estimator_test.py @@ -1,6 +1,3 @@ -#!/usr/bin/env python -# -*- coding: utf-8 -*- - ############################################################################### # # # RMG - Reaction Mechanism Generator # @@ -32,7 +29,6 @@ import unittest from rmgpy import settings -from rmgpy.molecule import Molecule from rmgpy.ml.estimator import MLEstimator @@ -47,20 +43,18 @@ def setUp(self): other unit tests. """ models_path = os.path.join(settings['database.directory'], 'thermo', 'ml', 'main') - Hf298_path = os.path.join(models_path, 'H298') - S298_path = os.path.join(models_path, 'S298') - Cp_path = os.path.join(models_path, 'Cp') - self.ml_estimator = MLEstimator(Hf298_path, S298_path, Cp_path) + hf298_path = os.path.join(models_path, 'hf298') + s298_cp_path = os.path.join(models_path, 's298_cp') + self.ml_estimator = MLEstimator(hf298_path, s298_cp_path) def test_get_thermo_data(self): """ Test that we can make a prediction using MLEstimator. """ - mol = Molecule().fromSMILES('C1C2C1C2') - thermo = self.ml_estimator.get_thermo_data(mol) + smi = 'C1C2C1C2' + thermo = self.ml_estimator.get_thermo_data(smi) self.assertTrue(thermo.comment.startswith('ML Estimation')) self.assertAlmostEqual(thermo.Cp0.value_si, 33.3, 1) self.assertAlmostEqual(thermo.CpInf.value_si, 232.8, 1) self.assertEqual(len(thermo.Cpdata.value_si), 7) - self.assertGreater(thermo.S298.uncertainty_si, 0.01) diff --git a/rmgpy/molecule/atomtypeTest.py b/rmgpy/molecule/atomtypeTest.py index 651eaae5a60..d57d2163c8f 100644 --- a/rmgpy/molecule/atomtypeTest.py +++ b/rmgpy/molecule/atomtypeTest.py @@ -90,21 +90,24 @@ def testOutput(self): Test that we can reconstruct an AtomType object from its repr() with no loss of information. """ + namespace = {} exec('atomType = rmgpy.molecule.atomtype.atomTypes[{0!r}]'.format( - self.atomType.__repr__().split('"')[1])) - return self.atomType.equivalent(atomType) + self.atomType.__repr__().split('"')[1]), globals(), namespace) + self.assertIn('atomType', namespace) + atomType = namespace['atomType'] + self.assertTrue(self.atomType.equivalent(atomType)) def testEquivalent(self): """ Test the AtomType.equivalent() method. """ - return self.atomType.equivalent(rmgpy.molecule.atomtype.atomTypes['Cd']) + self.assertTrue(self.atomType.equivalent(rmgpy.molecule.atomtype.atomTypes['Cd'])) def testIsSpecficCaseOf(self): """ Test the AtomType.isSpecificCaseOf() method. """ - return self.atomType.isSpecificCaseOf(rmgpy.molecule.atomtype.atomTypes['C']) + self.assertTrue(self.atomType.isSpecificCaseOf(rmgpy.molecule.atomtype.atomTypes['C'])) def testSetActions(self): """ diff --git a/rmgpy/molecule/converter.py b/rmgpy/molecule/converter.py index 852d8c82f7e..6e22665a96a 100644 --- a/rmgpy/molecule/converter.py +++ b/rmgpy/molecule/converter.py @@ -206,7 +206,7 @@ def debugRDKitMol(rdmol, level=logging.INFO): rdmol.Debug() os.dup2(old_stdout_file_descriptor, sys.stdout.fileno()) my_temp_file.file.seek(0) - message = my_temp_file.file.read() + message = my_temp_file.file.read().decode('utf-8') message = "RDKit Molecule debugging information:\n" + message logging.log(level, message) return message diff --git a/rmgpy/molecule/elementTest.py b/rmgpy/molecule/elementTest.py index d4b2f8cd885..a0f714968d1 100644 --- a/rmgpy/molecule/elementTest.py +++ b/rmgpy/molecule/elementTest.py @@ -69,7 +69,10 @@ def testOutput(self): Test that we can reconstruct an Element object from its repr() output with no loss of information. """ - exec('element = {0!r}'.format(self.element)) + namespace = {} + exec('element = {0!r}'.format(self.element), globals(), namespace) + self.assertIn('element', namespace) + element = namespace['element'] self.assertEqual(self.element.number, element.number) self.assertEqual(self.element.symbol, element.symbol) self.assertEqual(self.element.name, element.name) diff --git a/rmgpy/molecule/group.py b/rmgpy/molecule/group.py index 18c01599229..4995e5e2618 100644 --- a/rmgpy/molecule/group.py +++ b/rmgpy/molecule/group.py @@ -1132,10 +1132,9 @@ def removeVanDerWaalsBonds(self): Remove all bonds that are definitely only van der Waals bonds. """ cython.declare(atom=GroupAtom, bond=GroupBond) - for atom in self.atoms: - for bond in atom.edges.values(): - if bond.isVanDerWaals(wildcards=False): - self.removeBond(bond) + for bond in self.getAllEdges(): + if bond.isVanDerWaals(wildcards=False): + self.removeBond(bond) def sortAtoms(self): """ diff --git a/rmgpy/molecule/groupTest.py b/rmgpy/molecule/groupTest.py index 8d0e816d935..641b59d8111 100644 --- a/rmgpy/molecule/groupTest.py +++ b/rmgpy/molecule/groupTest.py @@ -1385,7 +1385,7 @@ def testDrawGroup(self): 4 *4 [C,Cd,Ct,CO,CS,Cb] u0 {3,[S,D,T,B]} """ # Use of tabs in the expected string is intentional - expected = """ + expected = rb""" graph G { graph [dpi=52]; node [label="\N"]; @@ -1414,7 +1414,7 @@ def testDrawGroup(self): """ group = Group().fromAdjacencyList(adjlist) result = group.draw('canon') - self.assertEqual(''.join(result.split()), ''.join(expected.split())) + self.assertEqual(b''.join(result.split()), b''.join(expected.split())) def testMergeGroups(self): """ diff --git a/rmgpy/molecule/inchiTest.py b/rmgpy/molecule/inchiTest.py index e4bc597edd6..70d0006528e 100644 --- a/rmgpy/molecule/inchiTest.py +++ b/rmgpy/molecule/inchiTest.py @@ -85,6 +85,7 @@ def test_compare(self): self.assertTrue(aug_inchi1 == aug_inchi2) self.assertTrue(not aug_inchi1 != aug_inchi2) + @work_in_progress def testReduce(self): import pickle diff --git a/rmgpy/molecule/molecule.py b/rmgpy/molecule/molecule.py index aa8b5a3d50b..f836deefa8f 100644 --- a/rmgpy/molecule/molecule.py +++ b/rmgpy/molecule/molecule.py @@ -164,6 +164,32 @@ def __setstate__(self, d): self.atomType = atomTypes[d['atomType']] if d['atomType'] else None self.lonePairs = d['lonePairs'] + def __hash__(self): + """ + Define a custom hash method to allow Atom objects to be used in dictionaries and sets. + """ + return hash(('Atom', self.symbol)) + + def __eq__(self, other): + """Method to test equality of two Atom objects.""" + return self is other + + def __lt__(self, other): + """Define less than comparison. For comparing against other Atom objects (e.g. when sorting).""" + if isinstance(other, Atom): + return self.sorting_key < other.sorting_key + else: + raise NotImplementedError('Cannot perform less than comparison between Atom and ' + '{0}.'.format(type(other).__name__)) + + def __gt__(self, other): + """Define greater than comparison. For comparing against other Atom objects (e.g. when sorting).""" + if isinstance(other, Atom): + return self.sorting_key > other.sorting_key + else: + raise NotImplementedError('Cannot perform greater than comparison between Atom and ' + '{0}.'.format(type(other).__name__)) + @property def mass(self): return self.element.mass @@ -180,6 +206,11 @@ def symbol(self): def bonds(self): return self.edges + @property + def sorting_key(self): + """Returns a sorting key for comparing Atom objects. Read-only""" + return self.number, -getVertexConnectivityValue(self), self.radicalElectrons, self.lonePairs, self.charge + def equivalent(self, other, strict=True): """ Return ``True`` if `other` is indistinguishable from this atom, or @@ -230,14 +261,6 @@ def equivalent(self, other, strict=True): return False return True - def get_descriptor(self): - """ - Return a tuple used for sorting atoms. - Currently uses atomic number, connectivity value, - radical electrons, lone pairs, and charge - """ - return self.number, -getVertexConnectivityValue(self), self.radicalElectrons, self.lonePairs, self.charge - def isSpecificCaseOf(self, other): """ Return ``True`` if `self` is a specific case of `other`, or ``False`` @@ -546,6 +569,34 @@ def __reduce__(self): """ return (Bond, (self.vertex1, self.vertex2, self.order)) + def __hash__(self): + """ + Define a custom hash method to allow Bond objects to be used in dictionaries and sets. + """ + return hash(('Bond', self.order, + self.atom1.symbol if self.atom1 is not None else '', + self.atom2.symbol if self.atom2 is not None else '')) + + def __eq__(self, other): + """Method to test equality of two Bond objects.""" + return self is other + + def __lt__(self, other): + """Define less than comparison. For comparing against other Bond objects (e.g. when sorting).""" + if isinstance(other, Bond): + return self.sorting_key < other.sorting_key + else: + raise NotImplementedError('Cannot perform less than comparison between Bond and ' + '{0}.'.format(type(other).__name__)) + + def __gt__(self, other): + """Define greater than comparison. For comparing against other Bond objects (e.g. when sorting).""" + if isinstance(other, Bond): + return self.sorting_key > other.sorting_key + else: + raise NotImplementedError('Cannot perform greater than comparison between Bond and ' + '{0}.'.format(type(other).__name__)) + @property def atom1(self): return self.vertex1 @@ -554,6 +605,13 @@ def atom1(self): def atom2(self): return self.vertex2 + @property + def sorting_key(self): + """Returns a sorting key for comparing Bond objects. Read-only""" + return (self.order, + self.atom1.number if self.atom1 is not None else 0, + self.atom2.number if self.atom2 is not None else 0) + def getBDE(self): """ estimate the bond dissociation energy in J/mol of the bond based on the order of the bond @@ -850,26 +908,35 @@ def __deepcopy__(self, memo): return self.copy(deep=True) def __hash__(self): - return hash((self.fingerprint)) + """ + Define a custom hash method to allow Molecule objects to be used in dictionaries and sets. - def __richcmp__(x, y, op): - if op == 2: # Py_EQ - return x.is_equal(y) - if op == 3: # Py_NE - return not x.is_equal(y) - else: - raise NotImplementedError("Can only check equality of molecules, not > or <") + Use the fingerprint property, which is currently defined as the molecular formula, though + this is not an ideal hash since there will be significant hash collision, leading to inefficient lookups. + """ + return hash(('Molecule', self.fingerprint)) - def is_equal(self, other): + def __eq__(self, other): """Method to test equality of two Molecule objects.""" - if not isinstance(other, Molecule): - return False # different type - elif self is other: - return True # same reference in memory - elif self.fingerprint != other.fingerprint: - return False + return self is other or (isinstance(other, Molecule) and + self.fingerprint == other.fingerprint and + self.isIsomorphic(other)) + + def __lt__(self, other): + """Define less than comparison. For comparing against other Molecule objects (e.g. when sorting).""" + if isinstance(other, Molecule): + return self.sorting_key < other.sorting_key + else: + raise NotImplementedError('Cannot perform less than comparison between Molecule and ' + '{0}.'.format(type(other).__name__)) + + def __gt__(self, other): + """Define greater than comparison. For comparing against other Molecule objects (e.g. when sorting).""" + if isinstance(other, Molecule): + return self.sorting_key > other.sorting_key else: - return self.isIsomorphic(other) + raise NotImplementedError('Cannot perform greater than comparison between Molecule and ' + '{0}.'.format(type(other).__name__)) def __str__(self): """ @@ -921,10 +988,13 @@ def fingerprint(self): strings matching is a necessary (but not sufficient) condition for the associated molecules to be isomorphic. - Currently, the fingerprint is simply the chemical formula. + Use an expanded molecular formula to also enable sorting. """ if self._fingerprint is None: - self.fingerprint = self.getFormula() + # Include these elements in this order at minimum + element_dict = {'C': 0, 'H': 0, 'N': 0, 'O': 0, 'S': 0} + element_dict.update(self.get_element_count()) + self._fingerprint = ''.join([f'{symbol}{num:0>2}' for symbol, num in element_dict.items()]) return self._fingerprint @fingerprint.setter @@ -945,6 +1015,11 @@ def SMILES(self): self._smiles = self.toSMILES() return self._smiles + @property + def sorting_key(self): + """Returns a sorting key for comparing Molecule objects. Read-only""" + return self.fingerprint + def addAtom(self, atom): """ Add an `atom` to the graph. The atom is initialized with no bonds. @@ -1043,7 +1118,7 @@ def sortAtoms(self): if vertex.sortingLabel < 0: self.updateConnectivityValues() break - self.atoms.sort(key=lambda a: a.get_descriptor(), reverse=True) + self.atoms.sort(reverse=True) for index, vertex in enumerate(self.vertices): vertex.sortingLabel = index diff --git a/rmgpy/molecule/moleculeTest.py b/rmgpy/molecule/moleculeTest.py index aa54abc1e4f..49552caa612 100644 --- a/rmgpy/molecule/moleculeTest.py +++ b/rmgpy/molecule/moleculeTest.py @@ -49,6 +49,11 @@ def setUp(self): """ self.atom = Atom(element=getElement('C'), radicalElectrons=1, charge=0, label='*1', lonePairs=0) + self.atom1 = Atom(element=getElement('C'), radicalElectrons=0, lonePairs=0) + self.atom2 = Atom(element=getElement('C'), radicalElectrons=0, lonePairs=0) + self.atom3 = Atom(element=getElement('C'), radicalElectrons=1, lonePairs=0) + self.atom4 = Atom(element=getElement('H'), radicalElectrons=1, lonePairs=0) + def testMass(self): """ Test the Atom.mass property. @@ -67,6 +72,33 @@ def testSymbol(self): """ self.assertTrue(self.atom.symbol == self.atom.element.symbol) + def test_equality(self): + """Test that we can perform equality comparison with Atom objects""" + self.assertEqual(self.atom1, self.atom1) + self.assertNotEqual(self.atom1, self.atom2) + self.assertNotEqual(self.atom1, self.atom3) + self.assertNotEqual(self.atom1, self.atom4) + + def test_less_than(self): + """Test that we can perform less than comparison with Atom objects""" + self.assertFalse(self.atom1 < self.atom2) # Because the sorting keys should be identical + self.assertLess(self.atom2, self.atom3) + self.assertLess(self.atom4, self.atom1) + + def test_greater_than(self): + """Test that we can perform greater than comparison with Atom objects""" + self.assertFalse(self.atom2 > self.atom1) # Because the sorting keys should be identical + self.assertGreater(self.atom3, self.atom1) + self.assertGreater(self.atom1, self.atom4) + + def test_hash(self): + """Test behavior of Atom hashing using dictionaries and sets""" + # Test dictionary behavior + self.assertEqual(len(dict.fromkeys([self.atom1, self.atom2, self.atom3, self.atom4])), 4) + + # Test set behavior + self.assertEqual(len({self.atom1, self.atom2, self.atom3, self.atom4}), 4) + def testIsHydrogen(self): """ Test the Atom.isHydrogen() method. @@ -390,6 +422,38 @@ def setUp(self): self.bond = Bond(atom1=None, atom2=None, order=2) self.orderList = [1, 2, 3, 4, 1.5, 0.30000000000000004] + self.bond1 = Bond(atom1=None, atom2=None, order=1) + self.bond2 = Bond(atom1=None, atom2=None, order=1) + self.bond3 = Bond(atom1=None, atom2=None, order=2) + self.bond4 = Bond(atom1=None, atom2=None, order=3) + + def test_equality(self): + """Test that we can perform equality comparison with Bond objects""" + self.assertEqual(self.bond1, self.bond1) + self.assertNotEqual(self.bond1, self.bond2) + self.assertNotEqual(self.bond1, self.bond3) + self.assertNotEqual(self.bond1, self.bond4) + + def test_less_than(self): + """Test that we can perform less than comparison with Bond objects""" + self.assertFalse(self.bond1 < self.bond2) # Because the sorting keys should be identical + self.assertLess(self.bond2, self.bond3) + self.assertLess(self.bond3, self.bond4) + + def test_greater_than(self): + """Test that we can perform greater than comparison with Bond objects""" + self.assertFalse(self.bond2 > self.bond1) # Because the sorting keys should be identical + self.assertGreater(self.bond3, self.bond1) + self.assertGreater(self.bond4, self.bond1) + + def test_hash(self): + """Test behavior of Bond hashing using dictionaries and sets""" + # Test dictionary behavior + self.assertEqual(len(dict.fromkeys([self.bond1, self.bond2, self.bond3, self.bond4])), 4) + + # Test set behavior + self.assertEqual(len({self.bond1, self.bond2, self.bond3, self.bond4}), 4) + def testGetOrderStr(self): """ test the Bond.getOrderStr() method @@ -773,6 +837,34 @@ def setUp(self): self.mHBonds = Molecule().fromSMILES('C(NC=O)OO') + self.mol1 = Molecule(SMILES='C') + self.mol2 = Molecule(SMILES='C') + self.mol3 = Molecule(SMILES='CC') + + def test_equality(self): + """Test that we can perform equality comparison with Molecule objects""" + self.assertEqual(self.mol1, self.mol1) + self.assertEqual(self.mol1, self.mol2) + self.assertNotEqual(self.mol1, self.mol3) + + def test_less_than(self): + """Test that we can perform less than comparison with Molecule objects""" + self.assertFalse(self.mol1 < self.mol2) # Because the sorting keys should be identical + self.assertLess(self.mol1, self.mol3) + + def test_greater_than(self): + """Test that we can perform greater than comparison with Molecule objects""" + self.assertFalse(self.mol2 > self.mol1) # Because the sorting keys should be identical + self.assertGreater(self.mol3, self.mol1) + + def test_hash(self): + """Test behavior of Molecule hashing using dictionaries and sets""" + # Test dictionary behavior + self.assertEqual(len(dict.fromkeys([self.mol1, self.mol2, self.mol3])), 2) + + # Test set behavior + self.assertEqual(len({self.mol1, self.mol2, self.mol3}), 2) + def testClearLabeledAtoms(self): """ Test the Molecule.clearLabeledAtoms() method. @@ -2122,7 +2214,6 @@ def testGetDeterministicSmallestSetOfSmallestRingsCase2(self): self.assertEqual(atom_symbols_list, previous_atom_symbols_list) previous_atom_symbols_list = atom_symbols_list - @work_in_progress def testGetDeterministicSmallestSetOfSmallestRingsCase3(self): """ Test if two possible smallest rings can join the smallest set @@ -2182,7 +2273,9 @@ def testToAdjacencyListWithIsotopes(self): mol = Molecule().fromSMILES('CC') mol.atoms[0].element = getElement('C', 13) - adjlist = mol.toAdjacencyList().translate(None, '\n ') + table = str.maketrans({'\n': None, ' ': None}) # Translation table to remove whitespace + + adjlist = mol.toAdjacencyList().translate(table) adjlist_exp = """ 1 C u0 p0 c0 i13 {2,S} {3,S} {4,S} {5,S} 2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} @@ -2192,14 +2285,14 @@ def testToAdjacencyListWithIsotopes(self): 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} - """.translate(None, '\n ') + """.translate(table) self.assertEquals(adjlist, adjlist_exp) mol = Molecule().fromSMILES('CC') mol.atoms[2].element = getElement('H', 2) - adjlist = mol.toAdjacencyList().translate(None, '\n ') + adjlist = mol.toAdjacencyList().translate(table) adjlist_exp = """ 1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} 2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} @@ -2209,14 +2302,14 @@ def testToAdjacencyListWithIsotopes(self): 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} - """.translate(None, '\n ') + """.translate(table) self.assertEquals(adjlist, adjlist_exp) mol = Molecule().fromSMILES('OC') mol.atoms[0].element = getElement('O', 18) - adjlist = mol.toAdjacencyList().translate(None, '\n ') + adjlist = mol.toAdjacencyList().translate(table) adjlist_exp = """ 1 O u0 p2 c0 i18 {2,S} {3,S} 2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} @@ -2224,7 +2317,7 @@ def testToAdjacencyListWithIsotopes(self): 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} - """.translate(None, '\n ') + """.translate(table) self.assertEquals(adjlist, adjlist_exp) @@ -2438,7 +2531,7 @@ def testassignatomid(self): def testFingerprintProperty(self): """Test that the Molecule.fingerprint property works""" # Test getting fingerprint - self.assertEqual(self.molecule[0].fingerprint, 'CH2NO2') + self.assertEqual(self.molecule[0].fingerprint, 'C01H02N01O02S00') # Test setting fingerprint self.molecule[0].fingerprint = 'nitronate' diff --git a/rmgpy/molecule/resonance.py b/rmgpy/molecule/resonance.py index 577c5ff837c..b9851a05b99 100644 --- a/rmgpy/molecule/resonance.py +++ b/rmgpy/molecule/resonance.py @@ -996,7 +996,8 @@ def _clar_optimization(mol, constraints=None, max_num=None): lpsolve('set_maxim', lp) # set solver to maximize objective lpsolve('set_mat', lp, a) # set left hand side to constraint matrix lpsolve('set_rh_vec', lp, [1] * m) # set right hand side to 1 for all constraints - lpsolve('set_constr_type', lp, ['='] * m) # set all constraints as equality constraints + for i in range(m): # set all constraints as equality constraints + lpsolve('set_constr_type', lp, i + 1, '=') lpsolve('set_binary', lp, [True] * n) # set all variables to be binary # Constrain values of exocyclic bonds, since we don't want to modify them diff --git a/rmgpy/molecule/symmetry.py b/rmgpy/molecule/symmetry.py index 18eba5b31d6..681ff70f3dd 100644 --- a/rmgpy/molecule/symmetry.py +++ b/rmgpy/molecule/symmetry.py @@ -34,6 +34,8 @@ """ from __future__ import division +import itertools + def calculateAtomSymmetryNumber(molecule, atom): """ @@ -454,7 +456,7 @@ def calculateCyclicSymmetryNumber(molecule): if size % 2 == 0: # look at two atoms atom1 = ring[flipping_atom_index] atom2 = ring[flipping_atom_index + size // 2] - non_ring_bonded_atoms = [bonded_atom for bonded_atom in atom1.bonds.keys() + atom2.bonds.keys() + non_ring_bonded_atoms = [bonded_atom for bonded_atom in itertools.chain(atom1.bonds.keys(), atom2.bonds.keys()) if id(bonded_atom) not in ringed_atom_ids] if len(non_ring_bonded_atoms) < 3: pass # all_the_same still true @@ -556,7 +558,7 @@ def calculateSymmetryNumber(molecule): symmetry_number *= calculateAtomSymmetryNumber(molecule, atom) for atom1 in molecule.vertices: - for atom2 in atom1.edges: + for atom2 in list(atom1.edges): # Make a copy of the list of neighbors since we modify the dictionary if (molecule.vertices.index(atom1) < molecule.vertices.index(atom2) and not molecule.isBondInCycle(atom1.edges[atom2])): symmetry_number *= calculateBondSymmetryNumber(molecule, atom1, atom2) diff --git a/rmgpy/molecule/symmetryTest.py b/rmgpy/molecule/symmetryTest.py index 11550bb0edd..c0b4b8bb705 100644 --- a/rmgpy/molecule/symmetryTest.py +++ b/rmgpy/molecule/symmetryTest.py @@ -176,7 +176,7 @@ def testBondSymmetryNumberEthane(self): molecule = Molecule().fromSMILES('CC') symmetry_number = 1 for atom1 in molecule.atoms: - for atom2 in atom1.bonds: + for atom2 in list(atom1.bonds): if molecule.atoms.index(atom1) < molecule.atoms.index(atom2): symmetry_number *= calculateBondSymmetryNumber(molecule, atom1, atom2) self.assertEqual(symmetry_number, 2) @@ -188,7 +188,7 @@ def testBondSymmetryNumberPropane(self): molecule = Molecule().fromSMILES('CCC') symmetry_number = 1 for atom1 in molecule.atoms: - for atom2 in atom1.bonds: + for atom2 in list(atom1.bonds): if molecule.atoms.index(atom1) < molecule.atoms.index(atom2): symmetry_number *= calculateBondSymmetryNumber(molecule, atom1, atom2) self.assertEqual(symmetry_number, 1) @@ -200,7 +200,7 @@ def testBondSymmetryNumberButane(self): molecule = Molecule().fromSMILES('CCCC') symmetry_number = 1 for atom1 in molecule.atoms: - for atom2 in atom1.bonds: + for atom2 in list(atom1.bonds): if molecule.atoms.index(atom1) < molecule.atoms.index(atom2): symmetry_number *= calculateBondSymmetryNumber(molecule, atom1, atom2) self.assertEqual(symmetry_number, 2) @@ -212,7 +212,7 @@ def testBondSymmetryNumberEthylene(self): molecule = Molecule().fromSMILES('C=C') symmetry_number = 1 for atom1 in molecule.atoms: - for atom2 in atom1.bonds: + for atom2 in list(atom1.bonds): if molecule.atoms.index(atom1) < molecule.atoms.index(atom2): symmetry_number *= calculateBondSymmetryNumber(molecule, atom1, atom2) self.assertEqual(symmetry_number, 2) @@ -224,7 +224,7 @@ def testBondSymmetryNumberAcetylene(self): molecule = Molecule().fromSMILES('C#C') symmetry_number = 1 for atom1 in molecule.atoms: - for atom2 in atom1.bonds: + for atom2 in list(atom1.bonds): if molecule.atoms.index(atom1) < molecule.atoms.index(atom2): symmetry_number *= calculateBondSymmetryNumber(molecule, atom1, atom2) self.assertEqual(symmetry_number, 2) diff --git a/rmgpy/molecule/translatorTest.py b/rmgpy/molecule/translatorTest.py index aa9dc3319c5..04ee73810f7 100644 --- a/rmgpy/molecule/translatorTest.py +++ b/rmgpy/molecule/translatorTest.py @@ -1048,14 +1048,14 @@ def test_incorrect_identifier_type(self): with self.assertRaises(ValueError) as cm: Molecule().fromSMILES('InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H') - self.assertTrue('Improper identifier type' in cm.exception.message) + self.assertTrue('Improper identifier type' in str(cm.exception)) def test_read_inchikey_error(self): """Test that the correct error is raised when reading an InChIKey""" with self.assertRaises(ValueError) as cm: Molecule().fromInChI('InChIKey=UHOVQNZJYSORNB-UHFFFAOYSA-N') - self.assertTrue('InChIKey is a write-only format' in cm.exception.message) + self.assertTrue('InChIKey is a write-only format' in str(cm.exception)) class InChIParsingTest(unittest.TestCase): diff --git a/rmgpy/pdep/collisionTest.py b/rmgpy/pdep/collisionTest.py index 5b3aeb3b4d1..c2887255f77 100644 --- a/rmgpy/pdep/collisionTest.py +++ b/rmgpy/pdep/collisionTest.py @@ -101,7 +101,10 @@ def test_repr(self): Test that a SingleExponentialDown object can be successfully reconstructed from its repr() with no loss of information. """ - exec('singleExponentialDown = {0!r}'.format(self.singleExponentialDown)) + namespace = {} + exec('singleExponentialDown = {0!r}'.format(self.singleExponentialDown), globals(), namespace) + self.assertIn('singleExponentialDown', namespace) + singleExponentialDown = namespace['singleExponentialDown'] self.assertAlmostEqual(self.singleExponentialDown.alpha0.value, singleExponentialDown.alpha0.value, 6) self.assertEqual(self.singleExponentialDown.alpha0.units, singleExponentialDown.alpha0.units) self.assertAlmostEqual(self.singleExponentialDown.T0.value, singleExponentialDown.T0.value, 6) diff --git a/rmgpy/pdep/network.py b/rmgpy/pdep/network.py index 8bd0b270db6..234a8fc00c4 100644 --- a/rmgpy/pdep/network.py +++ b/rmgpy/pdep/network.py @@ -1072,19 +1072,19 @@ def printSummary(self, level=logging.INFO): logging.log(level, '-' * (len(self.label) + 20)) logging.log(level, 'Isomers:') for isomer in self.isomers: - logging.log(level, ' {0:<48s} {1:12g} kJ/mol'.format(str(isomer), isomer.E0 * 0.001)) + logging.log(level, ' {0!s:<48} {1:12g} kJ/mol'.format(isomer, isomer.E0 * 0.001)) logging.log(level, 'Reactant channels:') for reactants in self.reactants: - logging.log(level, ' {0:<48s} {1:12g} kJ/mol'.format(str(reactants), reactants.E0 * 0.001)) + logging.log(level, ' {0!s:<48} {1:12g} kJ/mol'.format(reactants, reactants.E0 * 0.001)) logging.log(level, 'Product channels:') for products in self.products: - logging.log(level, ' {0:<48s} {1:12g} kJ/mol'.format(str(products), products.E0 * 0.001)) + logging.log(level, ' {0!s:<48} {1:12g} kJ/mol'.format(products, products.E0 * 0.001)) logging.log(level, 'Path reactions:') for rxn in self.pathReactions: - logging.log(level, ' {0:<48s} {1:12g} kJ/mol'.format( + logging.log(level, ' {0!s:<48} {1:12g} kJ/mol'.format( rxn, float(rxn.transitionState.conformer.E0.value_si * 0.001))) logging.log(level, 'Net reactions:') for rxn in self.netReactions: - logging.log(level, ' {0:<48s}'.format(rxn)) + logging.log(level, ' {0!s:<48}'.format(rxn)) logging.log(level, '========================================================================') logging.log(level, '') diff --git a/rmgpy/qm/main.py b/rmgpy/qm/main.py index 4219d04a9d4..922797b0a82 100644 --- a/rmgpy/qm/main.py +++ b/rmgpy/qm/main.py @@ -105,14 +105,13 @@ def checkAllSet(self): """ Check that all the required settings are set. """ - from types import BooleanType, IntType assert self.fileStore assert self.software assert self.method assert self.onlyCyclics is not None # but it can be False - assert type(self.onlyCyclics) is BooleanType + assert isinstance(self.onlyCyclics, bool) assert self.maxRadicalNumber is not None # but it can be 0 - assert type(self.maxRadicalNumber) is IntType + assert isinstance(self.maxRadicalNumber, int) class QMCalculator(object): diff --git a/rmgpy/qm/mainTest.py b/rmgpy/qm/mainTest.py index e9bd9632524..b23815bb87a 100644 --- a/rmgpy/qm/mainTest.py +++ b/rmgpy/qm/mainTest.py @@ -89,8 +89,8 @@ class TestQMCalculator(unittest.TestCase): stdin=subprocess.PIPE, stdout=subprocess.PIPE, stderr=subprocess.PIPE) - stdut, stderr = process.communicate("\n") - NO_LICENCE = 'To install the MOPAC license' in stderr + stdut, stderr = process.communicate(b'\n') + NO_LICENCE = b'To install the MOPAC license' in stderr gaussExecutablePath = Gaussian.executablePath NO_GAUSSIAN = not os.path.exists(gaussExecutablePath) diff --git a/rmgpy/qm/molecule.py b/rmgpy/qm/molecule.py index 3953efa38c4..e15a038f075 100644 --- a/rmgpy/qm/molecule.py +++ b/rmgpy/qm/molecule.py @@ -207,7 +207,7 @@ def loadThermoDataFile(filePath): 'array': np.array, 'int32': np.int32, } - exec(resultFile, global_context, local_context) + exec(resultFile.read(), global_context, local_context) except IOError: logging.info("Couldn't read thermo file {0}".format(filePath)) return None diff --git a/rmgpy/qm/mopac.py b/rmgpy/qm/mopac.py index 4ce373b5dd5..7be292fb1f1 100644 --- a/rmgpy/qm/mopac.py +++ b/rmgpy/qm/mopac.py @@ -114,6 +114,7 @@ def testReady(self): stdout, stderr = process.communicate() self.expired = False + stderr = stderr.decode('utf-8') if 'has expired' in stderr: # The MOPAC executable is expired logging.warning('\n'.join(stderr.split('\n')[2:7])) @@ -135,10 +136,10 @@ def run(self): shutil.copy(self.inputFilePath, dirpath) process = Popen([self.executablePath, tempInpFile], stdin=PIPE, stdout=PIPE, stderr=PIPE) - command = '\n' if self.expired else None # press enter to pass expiration notice + command = b'\n' if self.expired else None # press enter to pass expiration notice stdout, stderr = process.communicate(input=command) # necessary to wait for executable termination! - if "ended normally" not in stderr.strip(): - logging.warning("Mopac error message:" + stderr) + if b"ended normally" not in stderr.strip(): + logging.warning("Mopac error message:" + stderr.decode('utf-8')) # copy output file from temp dir to output dir: tempOutFile = os.path.join(dirpath, os.path.basename(self.outputFilePath)) diff --git a/rmgpy/qm/mopacTest.py b/rmgpy/qm/mopacTest.py index fc768deefbf..dbeffa3ea43 100644 --- a/rmgpy/qm/mopacTest.py +++ b/rmgpy/qm/mopacTest.py @@ -44,9 +44,9 @@ try: Mopac().testReady() except DependencyError as e: - if "Couldn't find MOPAC executable" in e.message: + if "Couldn't find MOPAC executable" in str(e): NO_MOPAC = NO_LICENCE = True - elif 'To install the MOPAC license' in e.message or 'MOPAC_LICENSE' in e.message: + elif 'To install the MOPAC license' in str(e) or 'MOPAC_LICENSE' in str(e): NO_LICENCE = True else: raise diff --git a/rmgpy/qm/symmetry.py b/rmgpy/qm/symmetry.py index 21e94d018ab..e2565159f63 100644 --- a/rmgpy/qm/symmetry.py +++ b/rmgpy/qm/symmetry.py @@ -234,7 +234,7 @@ def run(self, command): if stderr: logging.error("Error message from SYMMETRY calculation:") logging.error(stderr) - return stdout + return stdout.decode('utf-8') def writeInputFile(self): """ diff --git a/rmgpy/reactionTest.py b/rmgpy/reactionTest.py index 070fdb7b640..1e64e14cd37 100644 --- a/rmgpy/reactionTest.py +++ b/rmgpy/reactionTest.py @@ -1218,7 +1218,10 @@ def testOutput(self): Test that a Reaction object can be successfully reconstructed from its repr() output with no loss of information. """ - exec('reaction = %r' % (self.reaction)) + namespace = {} + exec('reaction = {0!r}'.format(self.reaction), globals(), namespace) + self.assertIn('reaction', namespace) + reaction = namespace['reaction'] self.assertEqual(len(self.reaction.reactants), len(reaction.reactants)) self.assertEqual(len(self.reaction.products), len(reaction.products)) diff --git a/rmgpy/rmg/input.py b/rmgpy/rmg/input.py index 34ab5ec4775..846052b086b 100644 --- a/rmgpy/rmg/input.py +++ b/rmgpy/rmg/input.py @@ -641,10 +641,9 @@ def mlEstimator(thermo=True, models_path = os.path.join(settings['database.directory'], 'thermo', 'ml', name) if not os.path.exists(models_path): raise InputError('Cannot find ML models folder {}'.format(models_path)) - H298_path = os.path.join(models_path, 'H298') - S298_path = os.path.join(models_path, 'S298') - Cp_path = os.path.join(models_path, 'Cp') - rmg.ml_estimator = MLEstimator(H298_path, S298_path, Cp_path) + hf298_path = os.path.join(models_path, 'hf298') + s298_cp_path = os.path.join(models_path, 's298_cp') + rmg.ml_estimator = MLEstimator(hf298_path, s298_cp_path) uncertainty_cutoffs = dict( H298=Quantity(*H298UncertaintyCutoff), @@ -922,7 +921,7 @@ def readInputFile(path, rmg0): } try: - exec(f, global_context, local_context) + exec(f.read(), global_context, local_context) except (NameError, TypeError, SyntaxError) as e: logging.error('The input file "{0}" was invalid:'.format(full_path)) logging.exception(e) @@ -987,7 +986,7 @@ def readThermoInputFile(path, rmg0): } try: - exec(f, global_context, local_context) + exec(f.read(), global_context, local_context) except (NameError, TypeError, SyntaxError) as e: logging.error('The input file "{0}" was invalid:'.format(full_path)) logging.exception(e) diff --git a/rmgpy/rmg/listener.py b/rmgpy/rmg/listener.py index fba655a8199..7de66ea5b0c 100644 --- a/rmgpy/rmg/listener.py +++ b/rmgpy/rmg/listener.py @@ -88,7 +88,7 @@ def update(self, reactionSystem): for spc in self.coreSpecies: header.append(getSpeciesIdentifier(spc)) - with open(filename, 'wb') as csvfile: + with open(filename, 'w') as csvfile: worksheet = csv.writer(csvfile) # add header row: diff --git a/rmgpy/rmg/main.py b/rmgpy/rmg/main.py index e9567f06fd4..8d8152ec1c8 100644 --- a/rmgpy/rmg/main.py +++ b/rmgpy/rmg/main.py @@ -658,11 +658,11 @@ def execute(self, **kwargs): self.done = False # determine min and max values for T and P (don't determine P values for liquid reactors) - self.Tmin = min([r_sys.Trange[0] if r_sys.Trange else r_sys.T for r_sys in self.reactionSystems]).value_si - self.Tmax = max([r_sys.Trange[1] if r_sys.Trange else r_sys.T for r_sys in self.reactionSystems]).value_si + self.Tmin = min([x.Trange[0].value_si if x.Trange else x.T.value_si for x in self.reactionSystems]) + self.Tmax = max([x.Trange[1].value_si if x.Trange else x.T.value_si for x in self.reactionSystems]) try: - self.Pmin = min([x.Prange[0] if x.Prange else x.P for x in self.reactionSystems]).value_si - self.Pmax = max([x.Prange[1] if x.Prange else x.P for x in self.reactionSystems]).value_si + self.Pmin = min([x.Prange[0].value_si if x.Prange else x.P.value_si for x in self.reactionSystems]) + self.Pmax = max([x.Prange[1].value_si if x.Prange else x.P.value_si for x in self.reactionSystems]) except AttributeError: # For LiquidReactor, Pmin and Pmax remain with the default value of `None` pass diff --git a/rmgpy/rmg/model.py b/rmgpy/rmg/model.py index 563dc906806..edd35ec9683 100644 --- a/rmgpy/rmg/model.py +++ b/rmgpy/rmg/model.py @@ -1928,9 +1928,12 @@ def generateReactionKey(rxn, useProducts=False): key_family = rxn.family spc_list = rxn.products if useProducts else rxn.reactants - key1 = getKey(spc_list[0]) - key2 = None if len(spc_list) == 1 else getKey(spc_list[1]) - key1, key2 = sorted([key1, key2], reverse=True) # ensure None is always at end + + if len(spc_list) == 1: + key1, key2 = getKey(spc_list[0]), None + else: + # Use 2 keys, even for trimolecular reactions? + key1, key2 = sorted([getKey(spc_list[0]), getKey(spc_list[1])]) return key_family, key1, key2 diff --git a/rmgpy/rmg/pdep.py b/rmgpy/rmg/pdep.py index d94d74aaefc..40475e28f54 100644 --- a/rmgpy/rmg/pdep.py +++ b/rmgpy/rmg/pdep.py @@ -757,7 +757,7 @@ def update(self, reactionModel, pdepSettings): if len(self.explored) == 0 and len(self.source) > 1: return # Log the network being updated - logging.info("Updating {0:s}".format(self)) + logging.info("Updating {0!s}".format(self)) # Generate states data for unimolecular isomers and reactants if necessary for isomer in self.isomers: diff --git a/rmgpy/solver/base.pyx b/rmgpy/solver/base.pyx index eff10732d2f..bdd3bfd809a 100644 --- a/rmgpy/solver/base.pyx +++ b/rmgpy/solver/base.pyx @@ -1248,7 +1248,7 @@ cdef class ReactionSystem(DASx): if sensitivity: for i in range(len(self.sensitiveSpecies)): - with open(sensWorksheet[i], 'wb') as outfile: + with open(sensWorksheet[i], 'w') as outfile: worksheet = csv.writer(outfile) reactions_above_threshold = [] for j in range(num_core_reactions + num_core_species): diff --git a/rmgpy/species.py b/rmgpy/species.py index eae182219b9..c788ff6cbc0 100644 --- a/rmgpy/species.py +++ b/rmgpy/species.py @@ -184,6 +184,41 @@ def __reduce__(self): return (Species, (self.index, self.label, self.thermo, self.conformer, self.molecule, self.transportData, self.molecularWeight, self.energyTransferModel, self.reactive, self.props)) + def __hash__(self): + """ + Define a custom hash method to allow Species objects to be used in dictionaries and sets. + + Use the fingerprint property, which is taken from the first molecule entry. + This is currently defined as the molecular formula, which is not an ideal hash, since there will be significant + hash collisions, leading to inefficient lookups. + """ + return hash(('Species', self.fingerprint)) + + def __eq__(self, other): + """Define equality comparison. Define as a reference comparison""" + return self is other + + def __lt__(self, other): + """Define less than comparison. For comparing against other Species objects (e.g. when sorting).""" + if isinstance(other, Species): + return self.sorting_key < other.sorting_key + else: + raise NotImplementedError('Cannot perform less than comparison between Species and ' + '{0}.'.format(type(other).__name__)) + + def __gt__(self, other): + """Define greater than comparison. For comparing against other Species objects (e.g. when sorting).""" + if isinstance(other, Species): + return self.sorting_key > other.sorting_key + else: + raise NotImplementedError('Cannot perform greater than comparison between Species and ' + '{0}.'.format(type(other).__name__)) + + @property + def sorting_key(self): + """Returns a sorting key for comparing Species objects. Read-only""" + return self.fingerprint, self.label, self.index + @property def fingerprint(self): """Fingerprint of this species, taken from molecule attribute. Read-only.""" diff --git a/rmgpy/speciesTest.py b/rmgpy/speciesTest.py index c386ec5dd50..df6ef54e54d 100644 --- a/rmgpy/speciesTest.py +++ b/rmgpy/speciesTest.py @@ -132,8 +132,10 @@ def testOutput(self): ...with no loss of information. """ - species = None - exec('species = {0!r}'.format(self.species)) + namespace = {} + exec('species = {0!r}'.format(self.species), globals(), namespace) + self.assertIn('species', namespace) + species = namespace['species'] self.assertEqual(self.species.index, species.index) self.assertEqual(self.species.label, species.label) self.assertEqual(self.species.molecule[0].multiplicity, species.molecule[0].multiplicity) @@ -152,6 +154,56 @@ def testOutput(self): self.assertEqual(self.species.molecularWeight.units, species.molecularWeight.units) self.assertEqual(self.species.reactive, species.reactive) + def test_equality(self): + """Test that we can perform equality comparison with Species objects""" + spc1 = Species(SMILES='C') + spc2 = Species(SMILES='C') + + self.assertNotEqual(spc1, spc2) + self.assertEqual(spc1, spc1) + self.assertEqual(spc2, spc2) + + def test_less_than(self): + """Test that we can perform less than comparison with Species objects""" + spc1 = Species(index=1, label='a', SMILES='C') + spc2 = Species(index=2, label='a', SMILES='C') + spc3 = Species(index=2, label='b', SMILES='C') + spc4 = Species(index=1, label='a', SMILES='CC') + + self.assertLess(spc1, spc2) + self.assertLess(spc1, spc3) + self.assertLess(spc2, spc3) + self.assertLess(spc1, spc4) + self.assertLess(spc2, spc4) + self.assertLess(spc3, spc4) + + def test_greater_than(self): + """Test that we can perform greater than comparison with Species objects""" + spc1 = Species(index=1, label='a', SMILES='C') + spc2 = Species(index=2, label='a', SMILES='C') + spc3 = Species(index=2, label='b', SMILES='C') + spc4 = Species(index=1, label='a', SMILES='CC') + + self.assertGreater(spc2, spc1) + self.assertGreater(spc3, spc1) + self.assertGreater(spc3, spc2) + self.assertGreater(spc4, spc1) + self.assertGreater(spc4, spc2) + self.assertGreater(spc4, spc3) + + def test_hash(self): + """Test behavior of Species hashing using dictionaries and sets""" + spc1 = Species(index=1, label='a', SMILES='C') + spc2 = Species(index=2, label='a', SMILES='C') + spc3 = Species(index=2, label='b', SMILES='C') + spc4 = Species(index=1, label='a', SMILES='CC') + + # Test dictionary behavior + self.assertEqual(len(dict.fromkeys([spc1, spc2, spc3, spc4])), 4) + + # Test set behavior + self.assertEqual(len({spc1, spc2, spc3, spc4}), 4) + def testToAdjacencyList(self): """ Test that toAdjacencyList() works as expected. @@ -195,7 +247,10 @@ def testResonaceIsomersRepresented(self): """Test that both resonance forms of 1-penten-3-yl are printed by __repr__""" spec = Species().fromSMILES('C=C[CH]CC') spec.generate_resonance_structures() - exec('spec2 = {0!r}'.format(spec)) + namespace = {} + exec('spec2 = {0!r}'.format(spec), globals(), namespace) + self.assertIn('spec2', namespace) + spec2 = namespace['spec2'] self.assertEqual(len(spec.molecule), len(spec2.molecule)) for i, j in zip(spec.molecule, spec2.molecule): self.assertTrue(j.isIsomorphic(i), @@ -360,7 +415,7 @@ def testGetTransportData(self): def test_fingerprint_property(self): """Test that the fingerprint property works""" - self.assertEqual(self.species2.fingerprint, 'C6H6') + self.assertEqual(self.species2.fingerprint, 'C06H06N00O00S00') def test_inchi_property(self): """Test that the InChI property works""" diff --git a/rmgpy/statmech/ndTorsions.py b/rmgpy/statmech/ndTorsions.py index 2c2adb96088..89d1fcc42f4 100644 --- a/rmgpy/statmech/ndTorsions.py +++ b/rmgpy/statmech/ndTorsions.py @@ -337,7 +337,7 @@ def getIcsFile(self): use Q2DTor to generate a .ics file the Q2DTor file that has torsional information """ - out = subprocess.check_call(['python2', self.q2dtor_path, self.name, '--init'], + out = subprocess.check_call(['python', self.q2dtor_path, self.name, '--init'], cwd=self.q2dtor_dir) def fitFourier(self): @@ -345,14 +345,14 @@ def fitFourier(self): use Q2DTor to fit fourier coefficients to the potential """ - out = subprocess.check_call(['python2', self.q2dtor_path, self.name, '--fourier'], + out = subprocess.check_call(['python', self.q2dtor_path, self.name, '--fourier'], cwd=self.q2dtor_dir) def getSplistfile(self): """ use Q2DTor to generate a .splist file """ - out = subprocess.check_call(['python2', self.q2dtor_path, self.name, '--findsp'], + out = subprocess.check_call(['python', self.q2dtor_path, self.name, '--findsp'], cwd=self.q2dtor_dir) def getEigvals(self): @@ -361,7 +361,7 @@ def getEigvals(self): rotors writes a .evals file and reads it to fill self.evals and self.energy """ - out = subprocess.check_call(['python2', self.q2dtor_path, self.name, '--tor2dns'], + out = subprocess.check_call(['python', self.q2dtor_path, self.name, '--tor2dns'], cwd=self.q2dtor_dir) self.readEigvals() diff --git a/rmgpy/statmech/rotationTest.py b/rmgpy/statmech/rotationTest.py index 81363baaa3a..d69c8592f4c 100644 --- a/rmgpy/statmech/rotationTest.py +++ b/rmgpy/statmech/rotationTest.py @@ -248,8 +248,10 @@ def test_repr(self): Test that a LinearRotor object can be reconstructed from its repr() output with no loss of information. """ - mode = None - exec('mode = {0!r}'.format(self.mode)) + namespace = {} + exec('mode = {0!r}'.format(self.mode), globals(), namespace) + self.assertIn('mode', namespace) + mode = namespace['mode'] self.assertAlmostEqual(self.mode.inertia.value, mode.inertia.value, 6) self.assertEqual(self.mode.inertia.units, mode.inertia.units) self.assertEqual(self.mode.symmetry, mode.symmetry) @@ -385,8 +387,10 @@ def test_repr(self): Test that a NonlinearRotor object can be reconstructed from its repr() output with no loss of information. """ - mode = None - exec('mode = {0!r}'.format(self.mode)) + namespace = {} + exec('mode = {0!r}'.format(self.mode), globals(), namespace) + self.assertIn('mode', namespace) + mode = namespace['mode'] self.assertEqual(self.mode.inertia.value.shape, mode.inertia.value.shape) for inertia_0, inertia in zip(self.mode.inertia.value, mode.inertia.value): self.assertAlmostEqual(inertia_0, inertia, 6) @@ -615,8 +619,10 @@ def test_repr(self): Test that a KRotor object can be reconstructed from its repr() output with no loss of information. """ - mode = None - exec('mode = {0!r}'.format(self.mode)) + namespace = {} + exec('mode = {0!r}'.format(self.mode), globals(), namespace) + self.assertIn('mode', namespace) + mode = namespace['mode'] self.assertAlmostEqual(self.mode.inertia.value, mode.inertia.value, 6) self.assertEqual(self.mode.inertia.units, mode.inertia.units) self.assertEqual(self.mode.symmetry, mode.symmetry) @@ -841,8 +847,10 @@ def test_repr(self): Test that a SphericalTopRotor object can be reconstructed from its repr() output with no loss of information. """ - mode = None - exec('mode = {0!r}'.format(self.mode)) + namespace = {} + exec('mode = {0!r}'.format(self.mode), globals(), namespace) + self.assertIn('mode', namespace) + mode = namespace['mode'] self.assertAlmostEqual(self.mode.inertia.value, mode.inertia.value, 6) self.assertEqual(self.mode.inertia.units, mode.inertia.units) self.assertEqual(self.mode.symmetry, mode.symmetry) diff --git a/rmgpy/statmech/torsionTest.py b/rmgpy/statmech/torsionTest.py index b4f54321ea8..98c397b5663 100644 --- a/rmgpy/statmech/torsionTest.py +++ b/rmgpy/statmech/torsionTest.py @@ -465,8 +465,10 @@ def test_repr(self): Test that a HinderedRotor object can be reconstructed from its repr() output with no loss of information. """ - mode = None - exec('mode = {0!r}'.format(self.mode)) + namespace = {} + exec('mode = {0!r}'.format(self.mode), globals(), namespace) + self.assertIn('mode', namespace) + mode = namespace['mode'] self.assertAlmostEqual(self.mode.inertia.value, mode.inertia.value, 6) self.assertEqual(self.mode.inertia.units, mode.inertia.units, 6) self.assertEqual(self.mode.fourier.value.shape, mode.fourier.value.shape) diff --git a/rmgpy/statmech/translationTest.py b/rmgpy/statmech/translationTest.py index 03aca886fb5..bc00e8ed43a 100644 --- a/rmgpy/statmech/translationTest.py +++ b/rmgpy/statmech/translationTest.py @@ -133,8 +133,10 @@ def test_repr(self): Test that an IdealGasTranslation object can be reconstructed from its repr() output with no loss of information. """ - mode = None - exec('mode = {0!r}'.format(self.mode)) + namespace = {} + exec('mode = {0!r}'.format(self.mode), globals(), namespace) + self.assertIn('mode', namespace) + mode = namespace['mode'] self.assertAlmostEqual(self.mode.mass.value, mode.mass.value, 6) self.assertEqual(self.mode.mass.units, mode.mass.units) self.assertEqual(self.mode.quantum, mode.quantum) diff --git a/rmgpy/statmech/vibrationTest.py b/rmgpy/statmech/vibrationTest.py index 53fbd3de9b6..fcc3166db6f 100644 --- a/rmgpy/statmech/vibrationTest.py +++ b/rmgpy/statmech/vibrationTest.py @@ -220,8 +220,10 @@ def test_repr(self): Test that a HarmonicOscillator object can be reconstructed from its repr() output with no loss of information. """ - mode = None - exec('mode = {0!r}'.format(self.mode)) + namespace = {} + exec('mode = {0!r}'.format(self.mode), globals(), namespace) + self.assertIn('mode', namespace) + mode = namespace['mode'] self.assertEqual(self.mode.frequencies.value.shape, mode.frequencies.value.shape) for freq0, freq in zip(self.mode.frequencies.value, mode.frequencies.value): self.assertAlmostEqual(freq0, freq, 6) diff --git a/rmgpy/stats.py b/rmgpy/stats.py index a7aa894ee87..bfb64b78e2c 100644 --- a/rmgpy/stats.py +++ b/rmgpy/stats.py @@ -188,7 +188,7 @@ def generateExecutionPlots(self, rmg): ax2.semilogx(rmg.execTime, self.coreReactionCount, 'o-r') ax2.set_ylabel('Number of core reactions') plt.savefig(os.path.join(rmg.outputDirectory, 'plot/coreSize.svg')) - plt.clf() + plt.close() fig = plt.figure() ax1 = fig.add_subplot(111) @@ -205,7 +205,7 @@ def generateExecutionPlots(self, rmg): ax2.semilogx(rmg.execTime, self.edgeReactionCount, 'o-r') ax2.set_ylabel('Number of edge reactions') plt.savefig(os.path.join(rmg.outputDirectory, 'plot/edgeSize.svg')) - plt.clf() + plt.close() fig = plt.figure() ax1 = fig.add_subplot(111) @@ -214,4 +214,4 @@ def generateExecutionPlots(self, rmg): ax1.set_ylabel('Memory (MB)') ax1.legend(['RAM'], loc=2) plt.savefig(os.path.join(rmg.outputDirectory, 'plot/memoryUse.svg')) - plt.clf() + plt.close() diff --git a/rmgpy/test_data/testing_database/forbiddenStructures.py b/rmgpy/test_data/testing_database/forbiddenStructures.py index f02598879d7..1fd587fb986 100644 --- a/rmgpy/test_data/testing_database/forbiddenStructures.py +++ b/rmgpy/test_data/testing_database/forbiddenStructures.py @@ -2,7 +2,7 @@ # encoding: utf-8 name = "" -shortDesc = u"" -longDesc = u""" +shortDesc = "" +longDesc = """ """ diff --git a/rmgpy/test_data/testing_database/kinetics/families/1,2_shiftC/groups.py b/rmgpy/test_data/testing_database/kinetics/families/1,2_shiftC/groups.py index db4c03e2ce5..52aca0aa54f 100644 --- a/rmgpy/test_data/testing_database/kinetics/families/1,2_shiftC/groups.py +++ b/rmgpy/test_data/testing_database/kinetics/families/1,2_shiftC/groups.py @@ -2,8 +2,8 @@ # encoding: utf-8 name = "1,2_shiftC/groups" -shortDesc = u"" -longDesc = u""" +shortDesc = "" +longDesc = """ 1,2-methyl shift from a Carbon to another Carbon. Could possibly be generalized to include 1,2-methyl shift from an Oxygen to Carbon and vice versa. 1,2-methyl shift from Sulfur to Carbon has separate family (1,2_shiftS). diff --git a/rmgpy/test_data/testing_database/kinetics/families/1,2_shiftC/rules.py b/rmgpy/test_data/testing_database/kinetics/families/1,2_shiftC/rules.py index 206812fe7f2..cb254c3b6af 100644 --- a/rmgpy/test_data/testing_database/kinetics/families/1,2_shiftC/rules.py +++ b/rmgpy/test_data/testing_database/kinetics/families/1,2_shiftC/rules.py @@ -2,8 +2,8 @@ # encoding: utf-8 name = "1,2_shiftC/rules" -shortDesc = u"" -longDesc = u""" +shortDesc = "" +longDesc = """ """ diff --git a/rmgpy/test_data/testing_database/kinetics/families/1,2_shiftC/training/reactions.py b/rmgpy/test_data/testing_database/kinetics/families/1,2_shiftC/training/reactions.py index 554e78d0e35..5597bedc85e 100644 --- a/rmgpy/test_data/testing_database/kinetics/families/1,2_shiftC/training/reactions.py +++ b/rmgpy/test_data/testing_database/kinetics/families/1,2_shiftC/training/reactions.py @@ -2,8 +2,8 @@ # encoding: utf-8 name = "1,2_shiftC/training" -shortDesc = u"Kinetics used to train group additivity values" -longDesc = u""" +shortDesc = "Kinetics used to train group additivity values" +longDesc = """ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ diff --git a/rmgpy/test_data/testing_database/kinetics/families/6_membered_central_C-C_shift/groups.py b/rmgpy/test_data/testing_database/kinetics/families/6_membered_central_C-C_shift/groups.py index 5fc935fbab8..4496d9a2da0 100644 --- a/rmgpy/test_data/testing_database/kinetics/families/6_membered_central_C-C_shift/groups.py +++ b/rmgpy/test_data/testing_database/kinetics/families/6_membered_central_C-C_shift/groups.py @@ -2,8 +2,8 @@ # encoding: utf-8 name = "6_membered_central_C-C_shift/groups" -shortDesc = u"Concerted shift of the central C-C bond in an 1,5-unsaturated hexane to between the end atoms" -longDesc = u""" +shortDesc = "Concerted shift of the central C-C bond in an 1,5-unsaturated hexane to between the end atoms" +longDesc = """ Taken from: Miller, J. A.; Klippenstein, S. J., The Recombination of Propargyl Radicals and Other Reactions on a C6H6 Potential. diff --git a/rmgpy/test_data/testing_database/kinetics/families/6_membered_central_C-C_shift/rules.py b/rmgpy/test_data/testing_database/kinetics/families/6_membered_central_C-C_shift/rules.py index e4c3811d12a..d50c3dd7656 100644 --- a/rmgpy/test_data/testing_database/kinetics/families/6_membered_central_C-C_shift/rules.py +++ b/rmgpy/test_data/testing_database/kinetics/families/6_membered_central_C-C_shift/rules.py @@ -2,8 +2,8 @@ # encoding: utf-8 name = "6_membered_central_C-C_shift/rules" -shortDesc = u"Concerted shift of the central C-C bond in an 1,5-unsaturated hexane to between the end atoms" -longDesc = u""" +shortDesc = "Concerted shift of the central C-C bond in an 1,5-unsaturated hexane to between the end atoms" +longDesc = """ Taken from: Miller, J. A.; Klippenstein, S. J., The Recombination of Propargyl Radicals and Other Reactions on a C6H6 Potential. diff --git a/rmgpy/test_data/testing_database/kinetics/families/6_membered_central_C-C_shift/training/reactions.py b/rmgpy/test_data/testing_database/kinetics/families/6_membered_central_C-C_shift/training/reactions.py index 6b70e40b5e1..16f66741122 100644 --- a/rmgpy/test_data/testing_database/kinetics/families/6_membered_central_C-C_shift/training/reactions.py +++ b/rmgpy/test_data/testing_database/kinetics/families/6_membered_central_C-C_shift/training/reactions.py @@ -2,8 +2,8 @@ # encoding: utf-8 name = "6_membered_central_C-C_shift/training" -shortDesc = u"Kinetics used to train group additivity values" -longDesc = u""" +shortDesc = "Kinetics used to train group additivity values" +longDesc = """ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ diff --git a/rmgpy/test_data/testing_database/kinetics/families/Baeyer-Villiger_step1_cat/groups.py b/rmgpy/test_data/testing_database/kinetics/families/Baeyer-Villiger_step1_cat/groups.py index f78560b8acd..ac67e277665 100644 --- a/rmgpy/test_data/testing_database/kinetics/families/Baeyer-Villiger_step1_cat/groups.py +++ b/rmgpy/test_data/testing_database/kinetics/families/Baeyer-Villiger_step1_cat/groups.py @@ -2,8 +2,8 @@ # encoding: utf-8 name = "Baeyer-Villiger_step1_cat/groups" -shortDesc = u"" -longDesc = u""" +shortDesc = "" +longDesc = """ """ diff --git a/rmgpy/test_data/testing_database/kinetics/families/Baeyer-Villiger_step1_cat/rules.py b/rmgpy/test_data/testing_database/kinetics/families/Baeyer-Villiger_step1_cat/rules.py index 1c135517842..9a574603086 100644 --- a/rmgpy/test_data/testing_database/kinetics/families/Baeyer-Villiger_step1_cat/rules.py +++ b/rmgpy/test_data/testing_database/kinetics/families/Baeyer-Villiger_step1_cat/rules.py @@ -2,7 +2,7 @@ # encoding: utf-8 name = "Baeyer-Villiger_step1_cat/rules" -shortDesc = u"" -longDesc = u""" +shortDesc = "" +longDesc = """ """ diff --git a/rmgpy/test_data/testing_database/kinetics/families/Baeyer-Villiger_step1_cat/training/reactions.py b/rmgpy/test_data/testing_database/kinetics/families/Baeyer-Villiger_step1_cat/training/reactions.py index 9dc414a6376..3a1e84aa00a 100644 --- a/rmgpy/test_data/testing_database/kinetics/families/Baeyer-Villiger_step1_cat/training/reactions.py +++ b/rmgpy/test_data/testing_database/kinetics/families/Baeyer-Villiger_step1_cat/training/reactions.py @@ -2,8 +2,8 @@ # encoding: utf-8 name = "Baeyer-Villiger_step1_cat/training" -shortDesc = u"Kinetics used to train group additivity values" -longDesc = u""" +shortDesc = "Kinetics used to train group additivity values" +longDesc = """ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ @@ -14,9 +14,9 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(1.07543e-11, 'cm^6/(mol^2*s)'), n=5.47295, Ea=(-38.5379, 'kJ/mol'), T0=(1, 'K')), rank = 6, - shortDesc = u"""CBS-QB3 calculation without HR""", + shortDesc = """CBS-QB3 calculation without HR""", longDesc = -u""" +""" CBS-QB3 calculation without HR fitted over range from 300-600 K """, ) @@ -27,9 +27,9 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(1.32822e-11, 'cm^6/(mol^2*s)'), n=5.49341, Ea=(-44.5298, 'kJ/mol'), T0=(1, 'K')), rank = 6, - shortDesc = u"""CBS-QB3 calculation without HR""", + shortDesc = """CBS-QB3 calculation without HR""", longDesc = -u""" +""" CBS-QB3 calculation without HR fitted over range from 300-600 K """, ) @@ -40,9 +40,9 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(2.6104e-09, 'cm^6/(mol^2*s)'), n=4.30497, Ea=(-30.1492, 'kJ/mol'), T0=(1, 'K')), rank = 6, - shortDesc = u"""CBS-QB3 calculation without HR""", + shortDesc = """CBS-QB3 calculation without HR""", longDesc = -u""" +""" CBS-QB3 calculation without HR fitted over range from 300-600 K """, ) @@ -53,9 +53,9 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(5.58493e-09, 'cm^6/(mol^2*s)'), n=4.34471, Ea=(-35.857, 'kJ/mol'), T0=(1, 'K')), rank = 6, - shortDesc = u"""CBS-QB3 calculation without HR""", + shortDesc = """CBS-QB3 calculation without HR""", longDesc = -u""" +""" CBS-QB3 calculation without HR fitted over range from 300-600 K """, ) diff --git a/rmgpy/test_data/testing_database/kinetics/families/Disproportionation/groups.py b/rmgpy/test_data/testing_database/kinetics/families/Disproportionation/groups.py index e6c81aed6fe..b779ee1852b 100644 --- a/rmgpy/test_data/testing_database/kinetics/families/Disproportionation/groups.py +++ b/rmgpy/test_data/testing_database/kinetics/families/Disproportionation/groups.py @@ -2,8 +2,8 @@ # encoding: utf-8 name = "Disproportionation/groups" -shortDesc = u"" -longDesc = u""" +shortDesc = "" +longDesc = """ If a birad, reaction site *1 needs to be a triplet. If a birad, reaction site *3 needs to be a triplet. If a tri-rad or quad-rad, reaction site *1 and *3 can be anything but singlet. @@ -2887,9 +2887,9 @@ 1 *2 O u0 {2,D} 2 *3 O u0 {1,D} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -2902,9 +2902,9 @@ 2 *2 R!H ux {1,[S,D,T]} {3,S} 3 *4 H u0 {2,S} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -2917,9 +2917,9 @@ 2 *3 O u1 {1,S} 3 *4 H u0 {1,S} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -2932,9 +2932,9 @@ 2 *2 R!H ux {1,[S,D]} {3,S} 3 *4 H u0 {2,S} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -2947,9 +2947,9 @@ 2 *2 R!H ux {1,[S,D,T]} {3,S} 3 *4 H u0 {2,S} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -2962,9 +2962,9 @@ 2 *2 R!H ux {1,[S,D,T]} {3,S} 3 *4 H u0 {2,S} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) diff --git a/rmgpy/test_data/testing_database/kinetics/families/Disproportionation/rules.py b/rmgpy/test_data/testing_database/kinetics/families/Disproportionation/rules.py index 14666afaa7c..d399841bac6 100644 --- a/rmgpy/test_data/testing_database/kinetics/families/Disproportionation/rules.py +++ b/rmgpy/test_data/testing_database/kinetics/families/Disproportionation/rules.py @@ -2,8 +2,8 @@ # encoding: utf-8 name = "Disproportionation/rules" -shortDesc = u"" -longDesc = u""" +shortDesc = "" +longDesc = """ """ entry( @@ -18,7 +18,7 @@ Tmax = (1500, 'K'), ), rank = 0, - shortDesc = u"""Default""", + shortDesc = """Default""", ) entry( @@ -33,9 +33,9 @@ Tmax = (2500, 'K'), ), rank = 4, - shortDesc = u"""[AJ] Miyoshi 2011 (Table 4, Node 'sp') dx.doi.org/10.1021/jp112152n""", + shortDesc = """[AJ] Miyoshi 2011 (Table 4, Node 'sp') dx.doi.org/10.1021/jp112152n""", longDesc = -u""" +""" [91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. Literature review: i-C3H7 + O2 = HO2 + C3H6 @@ -67,9 +67,9 @@ Tmax = (2500, 'K'), ), rank = 4, - shortDesc = u"""Tsang [91] Literature review.""", + shortDesc = """Tsang [91] Literature review.""", longDesc = -u""" +""" [91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. Literature review. CH2(triplet) + i-C3H7 --> C3H6 + CH3 @@ -95,9 +95,9 @@ Tmax = (2500, 'K'), ), rank = 4, - shortDesc = u"""Tsang [91] Literature review.""", + shortDesc = """Tsang [91] Literature review.""", longDesc = -u""" +""" [91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. Literature review. H + i-C3H7 --> C3H6 + H2 @@ -122,9 +122,9 @@ Tmax = (2500, 'K'), ), rank = 4, - shortDesc = u"""Tsang [89] Literature review.""", + shortDesc = """Tsang [89] Literature review.""", longDesc = -u""" +""" [89] Tsang, W.; Hampson, R.F.; Journal of Physical and Chemical Reference Data (1986) 15(3), 1087-1279. Literature review. H + C2H5 --> C2H4 + H2 @@ -149,9 +149,9 @@ Tmax = (2500, 'K'), ), rank = 4, - shortDesc = u"""Tsang [91] Literature review.""", + shortDesc = """Tsang [91] Literature review.""", longDesc = -u""" +""" [91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. Literature review. CH3 + i-C3H7 --> C3H6 + CH4 @@ -192,9 +192,9 @@ Tmax = (2500, 'K'), ), rank = 4, - shortDesc = u"""Tsang [91] Literature review.""", + shortDesc = """Tsang [91] Literature review.""", longDesc = -u""" +""" [91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. Literature review. C2H5 + i-C3H7 --> C3H6 + C2H6 @@ -221,9 +221,9 @@ Tmax = (2500, 'K'), ), rank = 4, - shortDesc = u"""Tsang [93] Literature review.""", + shortDesc = """Tsang [93] Literature review.""", longDesc = -u""" +""" [93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. Literature review: C3H5 + iC3H7 --> C3H6 + C3H6 @@ -251,9 +251,9 @@ Tmax = (2500, 'K'), ), rank = 4, - shortDesc = u"""Tsang [91] Literature review.""", + shortDesc = """Tsang [91] Literature review.""", longDesc = -u""" +""" [91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. Literature review. CH2OH + i-C3H7 --> C3H6 + CH3OH @@ -278,9 +278,9 @@ Tmax = (2500, 'K'), ), rank = 4, - shortDesc = u"""Tsang [91] Literature review.""", + shortDesc = """Tsang [91] Literature review.""", longDesc = -u""" +""" [91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. Literature review. i-C3H7 + i-C3H7 --> C3H6 + C3H8 @@ -306,9 +306,9 @@ Tmax = (2500, 'K'), ), rank = 4, - shortDesc = u"""Tsang [92] Literature review.""", + shortDesc = """Tsang [92] Literature review.""", longDesc = -u""" +""" [92] Tsang, W.; Journal of Physical and Chemical Reference Data (1990), 19(1), 1-68. Literature review: t-C4H9 + i-C3H7 --> C3H6 + i-C4H10 @@ -335,9 +335,9 @@ Tmax = (2500, 'K'), ), rank = 4, - shortDesc = u"""Tsang [91] Literature review.""", + shortDesc = """Tsang [91] Literature review.""", longDesc = -u""" +""" [91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. Literature review. C2H3 + i-C3H7 --> C3H6 + C2H4 @@ -364,9 +364,9 @@ Tmax = (2500, 'K'), ), rank = 4, - shortDesc = u"""Tsang [91] Literature review.""", + shortDesc = """Tsang [91] Literature review.""", longDesc = -u""" +""" [91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. Literature review. C2H + i-C3H7 --> C3H6 + C2H2 @@ -391,9 +391,9 @@ Tmax = (2500, 'K'), ), rank = 4, - shortDesc = u"""Tsang [91] Literature review.""", + shortDesc = """Tsang [91] Literature review.""", longDesc = -u""" +""" [91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. Literature review. OH + i-C3H7 --> C3H6 + H2O @@ -418,9 +418,9 @@ Tmax = (1000, 'K'), ), rank = 4, - shortDesc = u"""Baulch et al [95] literature review.""", + shortDesc = """Baulch et al [95] literature review.""", longDesc = -u""" +""" [95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; Troe, J.; Walker, R.W.; Warnatz, J.; Journal of Physical and Chemical Reference Data (1992), 21(3), 411-734. pg.523: Discussion of evaluated data @@ -444,9 +444,9 @@ Tmax = (900, 'K'), ), rank = 4, - shortDesc = u"""[AJ] Miyoshi 2011 (Table 4, Node 'ss') dx.doi.org/10.1021/jp112152n""", + shortDesc = """[AJ] Miyoshi 2011 (Table 4, Node 'ss') dx.doi.org/10.1021/jp112152n""", longDesc = -u""" +""" [91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. Literature review: n-C3H7 + O2 = HO2 + C3H6 @@ -477,9 +477,9 @@ Tmax = (2500, 'K'), ), rank = 4, - shortDesc = u"""Tsang [91] Literature review.""", + shortDesc = """Tsang [91] Literature review.""", longDesc = -u""" +""" [91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. Literature review. CH2_triplet + n-C3H7 --> C3H6 + CH3 @@ -506,7 +506,7 @@ Tmax = (2000, 'K'), ), rank = 3, - shortDesc = u"""CAC calc CBS-QB3, 1dhr""", + shortDesc = """CAC calc CBS-QB3, 1dhr""", ) entry( @@ -521,9 +521,9 @@ Tmax = (2500, 'K'), ), rank = 4, - shortDesc = u"""Tsang [91] Literature review.""", + shortDesc = """Tsang [91] Literature review.""", longDesc = -u""" +""" [91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. Literature review. H + n-C3H7 --> C3H6 + H2 @@ -548,9 +548,9 @@ Tmax = (1500, 'K'), ), rank = 5, - shortDesc = u"""Rough estimate based on 1/10 of #3026 in R_Recombination""", + shortDesc = """Rough estimate based on 1/10 of #3026 in R_Recombination""", longDesc = -u""" +""" [91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. Literature review. CH3 + n-C3H7 --> C3H6 + CH4 @@ -579,9 +579,9 @@ Tmax = (2500, 'K'), ), rank = 4, - shortDesc = u"""Tsang [91] Literature review.""", + shortDesc = """Tsang [91] Literature review.""", longDesc = -u""" +""" [91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. Literature review. CH3 + n-C3H7 --> C3H6 + CH4 @@ -610,9 +610,9 @@ Tmax = (2500, 'K'), ), rank = 4, - shortDesc = u"""Tsang [91] Literature review.""", + shortDesc = """Tsang [91] Literature review.""", longDesc = -u""" +""" [91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. Literature review. C2H5 + n-C3H7 --> C3H6 + C2H6 @@ -641,9 +641,9 @@ Tmax = (1500, 'K'), ), rank = 5, - shortDesc = u"""Rough estimate based on 1/10 of #3027 in R_Recombination""", + shortDesc = """Rough estimate based on 1/10 of #3027 in R_Recombination""", longDesc = -u""" +""" [91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. Literature review. C2H5 + n-C3H7 --> C3H6 + C2H6 @@ -672,9 +672,9 @@ Tmax = (2500, 'K'), ), rank = 4, - shortDesc = u"""Tsang [93] Literature review.""", + shortDesc = """Tsang [93] Literature review.""", longDesc = -u""" +""" [93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. Literature review: C3H5 + nC3H7 --> C3H6 + C3H6 @@ -702,7 +702,7 @@ Tmax = (1500, 'K'), ), rank = 5, - shortDesc = u"""VERY Rough estimate based on 1/10 of #3026 in R_Recombination""", + shortDesc = """VERY Rough estimate based on 1/10 of #3026 in R_Recombination""", ) entry( @@ -717,9 +717,9 @@ Tmax = (2500, 'K'), ), rank = 4, - shortDesc = u"""Tsang [91] Literature review.""", + shortDesc = """Tsang [91] Literature review.""", longDesc = -u""" +""" [91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. Literature review. CH2OH + n-C3H7 --> C3H6 + CH3OH @@ -745,9 +745,9 @@ Tmax = (1500, 'K'), ), rank = 5, - shortDesc = u"""Rough estimate based on 1/10 of #3026 in R_Recombination""", + shortDesc = """Rough estimate based on 1/10 of #3026 in R_Recombination""", longDesc = -u""" +""" [91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. Literature review. CH2OH + n-C3H7 --> C3H6 + CH3OH @@ -773,9 +773,9 @@ Tmax = (2500, 'K'), ), rank = 4, - shortDesc = u"""Tsang [91] Literature review.""", + shortDesc = """Tsang [91] Literature review.""", longDesc = -u""" +""" [91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. Literature review. i-C3H7 + n-C3H7 --> C3H6 + C3H8 @@ -803,9 +803,9 @@ Tmax = (2500, 'K'), ), rank = 4, - shortDesc = u"""Tsang [92] Literature review.""", + shortDesc = """Tsang [92] Literature review.""", longDesc = -u""" +""" [92] Tsang, W.; Journal of Physical and Chemical Reference Data (1990), 19(1), 1-68. Literature review: t-C4H9 + n-C3H7 --> C3H6 + i-C4H10 @@ -833,9 +833,9 @@ Tmax = (2500, 'K'), ), rank = 4, - shortDesc = u"""Tsang [91] Literature review.""", + shortDesc = """Tsang [91] Literature review.""", longDesc = -u""" +""" [91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. Literature review. C2H3 + n-C3H7 --> C3H6 + C2H4 @@ -860,7 +860,7 @@ Tmax = (1500, 'K'), ), rank = 5, - shortDesc = u"""Very rough based on R_Recomb #491""", + shortDesc = """Very rough based on R_Recomb #491""", ) entry( @@ -875,9 +875,9 @@ Tmax = (2500, 'K'), ), rank = 4, - shortDesc = u"""Tsang [91] Literature review.""", + shortDesc = """Tsang [91] Literature review.""", longDesc = -u""" +""" [91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. Literature review. C2H + n-C3H7 --> C3H6 + C2H2 @@ -903,7 +903,7 @@ Tmax = (1500, 'K'), ), rank = 5, - shortDesc = u"""Very rough based on R_Recomb #491""", + shortDesc = """Very rough based on R_Recomb #491""", ) entry( @@ -918,9 +918,9 @@ Tmax = (2500, 'K'), ), rank = 4, - shortDesc = u"""Tsang [91] Literature review.""", + shortDesc = """Tsang [91] Literature review.""", longDesc = -u""" +""" [91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. Literature review. OH + n-C3H7 --> C3H6 + H2O @@ -945,9 +945,9 @@ Tmax = (1000, 'K'), ), rank = 4, - shortDesc = u"""Tsang [92] Literature review.""", + shortDesc = """Tsang [92] Literature review.""", longDesc = -u""" +""" [92] Tsang, W.; Journal of Physical and Chemical Reference Data (1990), 19(1), 1-68. Literature review: O2 + iC4H9 --> iC4H8 + HO2 @@ -976,9 +976,9 @@ Tmax = (2500, 'K'), ), rank = 4, - shortDesc = u"""Tsang [92] Literature review.""", + shortDesc = """Tsang [92] Literature review.""", longDesc = -u""" +""" [92] Tsang, W.; Journal of Physical and Chemical Reference Data (1990), 19(1), 1-68. Literature review: C2H + i-C4H9 --> i-C4H8 + C2H2 @@ -1005,9 +1005,9 @@ Tmax = (2500, 'K'), ), rank = 4, - shortDesc = u"""Tsang [92] Literature review.""", + shortDesc = """Tsang [92] Literature review.""", longDesc = -u""" +""" [92] Tsang, W.; Journal of Physical and Chemical Reference Data (1990), 19(1), 1-68. Literature review: H + i-C4H9 --> i-C4H8 + H2 @@ -1035,9 +1035,9 @@ Tmax = (2500, 'K'), ), rank = 4, - shortDesc = u"""Tsang [92] Literature review.""", + shortDesc = """Tsang [92] Literature review.""", longDesc = -u""" +""" [92] Tsang, W.; Journal of Physical and Chemical Reference Data (1990), 19(1), 1-68. Literature review: CH3 + i-C4H9 --> i-C4H8 + CH4 @@ -1063,9 +1063,9 @@ Tmax = (2500, 'K'), ), rank = 4, - shortDesc = u"""Tsang [92] Literature review.""", + shortDesc = """Tsang [92] Literature review.""", longDesc = -u""" +""" [92] Tsang, W.; Journal of Physical and Chemical Reference Data (1990), 19(1), 1-68. Literature review: C2H5 + i-C4H9 --> i-C4H8 + C2H6 @@ -1093,9 +1093,9 @@ Tmax = (2500, 'K'), ), rank = 4, - shortDesc = u"""Tsang [92] Literature review.""", + shortDesc = """Tsang [92] Literature review.""", longDesc = -u""" +""" [92] Tsang, W.; Journal of Physical and Chemical Reference Data (1990), 19(1), 1-68. Literature review: CH2OH + i-C4H9 --> i-C4H8 + CH3OH @@ -1126,9 +1126,9 @@ Tmax = (2500, 'K'), ), rank = 4, - shortDesc = u"""Tsang [93] Literature review.""", + shortDesc = """Tsang [93] Literature review.""", longDesc = -u""" +""" [93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. Literature review: C3H5 + iC4H9 --> iC4H8 + C3H6 @@ -1155,9 +1155,9 @@ Tmax = (2500, 'K'), ), rank = 4, - shortDesc = u"""Tsang [92] Literature review.""", + shortDesc = """Tsang [92] Literature review.""", longDesc = -u""" +""" [92] Tsang, W.; Journal of Physical and Chemical Reference Data (1990), 19(1), 1-68. Literature review: i-C3H7 + i-C4H9 --> i-C4H8 + C3H8 @@ -1187,9 +1187,9 @@ Tmax = (2500, 'K'), ), rank = 4, - shortDesc = u"""Tsang [92] Literature review.""", + shortDesc = """Tsang [92] Literature review.""", longDesc = -u""" +""" [92] Tsang, W.; Journal of Physical and Chemical Reference Data (1990), 19(1), 1-68. Literature review: t-C4H9 + i-C4H9 --> i-C4H8 + i-C4H10 @@ -1220,9 +1220,9 @@ Tmax = (2500, 'K'), ), rank = 4, - shortDesc = u"""Tsang [92] Literature review.""", + shortDesc = """Tsang [92] Literature review.""", longDesc = -u""" +""" [92] Tsang, W.; Journal of Physical and Chemical Reference Data (1990), 19(1), 1-68. Literature review: C2H3 + i-C4H9 --> i-C4H8 + C2H4 @@ -1247,9 +1247,9 @@ Tmax = (2500, 'K'), ), rank = 4, - shortDesc = u"""Tsang [92] Literature review.""", + shortDesc = """Tsang [92] Literature review.""", longDesc = -u""" +""" [92] Tsang, W.; Journal of Physical and Chemical Reference Data (1990), 19(1), 1-68. Literature review: OH + i-C4H9 --> i-C4H8 + H2O @@ -1275,9 +1275,9 @@ Tmax = (2500, 'K'), ), rank = 4, - shortDesc = u"""Tsang [93] Literature review.""", + shortDesc = """Tsang [93] Literature review.""", longDesc = -u""" +""" [93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. Literature review: O2 + C3H5 --> H2C=C=CH2 + HO2 @@ -1312,9 +1312,9 @@ Tmax = (2500, 'K'), ), rank = 5, - shortDesc = u"""SSM estimate. Original value with 6 kcal barrier""", + shortDesc = """SSM estimate. Original value with 6 kcal barrier""", longDesc = -u""" +""" [93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. Literature review: CH3 + C3H5 --> H2C=C=CH2 + CH4 @@ -1348,9 +1348,9 @@ Tmax = (2500, 'K'), ), rank = 5, - shortDesc = u"""SSM estimate. Original value with 6 kcal barrier""", + shortDesc = """SSM estimate. Original value with 6 kcal barrier""", longDesc = -u""" +""" [93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. Literature review: C2H5 + C3H5 --> H2C=C=CH2 + C2H6 @@ -1377,9 +1377,9 @@ Tmax = (2500, 'K'), ), rank = 5, - shortDesc = u"""SSM estimate. Original value with 6 kcal barrier""", + shortDesc = """SSM estimate. Original value with 6 kcal barrier""", longDesc = -u""" +""" [93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. Literature review: C3H5 + C3H5 --> H2C=C=CH2 + C3H6 @@ -1406,9 +1406,9 @@ Tmax = (2500, 'K'), ), rank = 5, - shortDesc = u"""SSM estimate. Original value with 6 kcal barrier""", + shortDesc = """SSM estimate. Original value with 6 kcal barrier""", longDesc = -u""" +""" [93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. Literature review: iC3H7 + C3H5 --> H2C=C=CH2 + C3H8 @@ -1436,9 +1436,9 @@ Tmax = (2500, 'K'), ), rank = 5, - shortDesc = u"""SSM estimate. Original value with 6 kcal barrier""", + shortDesc = """SSM estimate. Original value with 6 kcal barrier""", longDesc = -u""" +""" [93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. Literature review: tC4H9 + C3H5 --> H2C=C=CH2 + iC4H10 @@ -1466,9 +1466,9 @@ Tmax = (2500, 'K'), ), rank = 5, - shortDesc = u"""SSM estimate. Original value with 6 kcal barrier""", + shortDesc = """SSM estimate. Original value with 6 kcal barrier""", longDesc = -u""" +""" [93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. Literature review: C2H3 + C3H5 --> H2C=C=CH2 + C2H4 @@ -1493,9 +1493,9 @@ Tmax = (2500, 'K'), ), rank = 5, - shortDesc = u"""SSM estimate. Original value with 6 kcal barrier""", + shortDesc = """SSM estimate. Original value with 6 kcal barrier""", longDesc = -u""" +""" [93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. Literature review: OH + C3H5 --> H2C=C=CH2 + H2O @@ -1519,9 +1519,9 @@ Tmin = (298, 'K'), ), rank = 4, - shortDesc = u"""Atkinson et al [98] literature review.""", + shortDesc = """Atkinson et al [98] literature review.""", longDesc = -u""" +""" [98] Atkinson, R.; Baulch, D.L.; Cox, R.A.; Crowley, J.N.; Hampson, R.F., Jr.; Kerr, J.A.; Rossi, M.J.; Troe, J. "Summary of Evaluated Kinetic and Photochemical Data for Atmospheric Chemistry,", 2001. Literature review: CH3CHOH + O2 --> CH3CHO + HO2 @@ -1546,9 +1546,9 @@ Tmin = (298, 'K'), ), rank = 4, - shortDesc = u"""Atkinson et al [98] literature review.""", + shortDesc = """Atkinson et al [98] literature review.""", longDesc = -u""" +""" [98] Atkinson, R.; Baulch, D.L.; Cox, R.A.; Crowley, J.N.; Hampson, R.F., Jr.; Kerr, J.A.; Rossi, M.J.; Troe, J. "Summary of Evaluated Kinetic and Photochemical Data for Atmospheric Chemistry,", 2001. Literature review: CH2OH + O2 --> CH2O + HO2 @@ -1574,9 +1574,9 @@ Tmax = (300, 'K'), ), rank = 4, - shortDesc = u"""DeMore et al [183] literature review.""", + shortDesc = """DeMore et al [183] literature review.""", longDesc = -u""" +""" [183] DeMore, W.B.; Sander, S.P.; Golden, D.M.; Hampson, R.F.; Kurylo, M.J.; Howard, C.J.; Ravishankara, A.R.; Kolb, C.E.; Molina, M.J.; JPL Publication 97-4 Literature review: CH2OH + O2 --> CH2O + HO2 @@ -1602,9 +1602,9 @@ Tmin = (298, 'K'), ), rank = 3, - shortDesc = u"""Grotheer et al [189].""", + shortDesc = """Grotheer et al [189].""", longDesc = -u""" +""" [189] Grotheer, H.; Riekert, G.; Walter, D.; Just, T. Symp. Int. Combust. Proc. 1989, 22, 963. Absolute value measured directly. Excitation: discharge, analysis: mass spectroscopy. Original uncertainty 3.0E+13 @@ -1632,9 +1632,9 @@ Tmax = (2500, 'K'), ), rank = 4, - shortDesc = u"""Tsang [90] Literature review.""", + shortDesc = """Tsang [90] Literature review.""", longDesc = -u""" +""" [90] Tsang, W.; Journal of Physical and Chemical Reference Data (1987), 16(3), 471-508. Literature review: CH2 + CH2OH --> CH3 + CH2O @@ -1659,9 +1659,9 @@ Tmin = (295, 'K'), ), rank = 4, - shortDesc = u"""Edelbuttel-Einhaus et al [190].""", + shortDesc = """Edelbuttel-Einhaus et al [190].""", longDesc = -u""" +""" [190] Edelbuttel-Einhaus, J.; Hoyermann, K.; Rohde, G.; Seeba, J. Symp. Int. Combust. Proc. 1992, 22, 661. Data derived from fitting to a complex mechanism. Excitation: discharge, analysis: mass spectroscopy. Original uncertainty 1.0E+13 @@ -1692,9 +1692,9 @@ Tmax = (2500, 'K'), ), rank = 4, - shortDesc = u"""Tsang [90] Literature review.""", + shortDesc = """Tsang [90] Literature review.""", longDesc = -u""" +""" [90] Tsang, W.; Journal of Physical and Chemical Reference Data (1987), 16(3), 471-508. Literature review: H + CH2OH --> H2 + CH2O @@ -1720,9 +1720,9 @@ Tmin = (298, 'K'), ), rank = 3, - shortDesc = u"""Pagsberg et al [191].""", + shortDesc = """Pagsberg et al [191].""", longDesc = -u""" +""" [191] Pagsberg, P.; Munk, J.; Sillesen, A.; Anastasi, C. Chem. Phys. Lett. 1988, 146, 375. Absolute value measured directly. Excitatio: electron beam, analysis: Vis-UV absorption. @@ -1754,9 +1754,9 @@ Tmax = (2500, 'K'), ), rank = 4, - shortDesc = u"""Tsang [90] Literature review.""", + shortDesc = """Tsang [90] Literature review.""", longDesc = -u""" +""" [90] Tsang, W.; Journal of Physical and Chemical Reference Data (1987), 16(3), 471-508. Literature review: CH3 + CH2OH --> CH4 + CH2O @@ -1783,9 +1783,9 @@ Tmax = (2500, 'K'), ), rank = 4, - shortDesc = u"""Tsang [90] Literature review.""", + shortDesc = """Tsang [90] Literature review.""", longDesc = -u""" +""" [90] Tsang, W.; Journal of Physical and Chemical Reference Data (1987), 16(3), 471-508. Literature review: C2H5 + CH2OH --> C2H6 + CH2O @@ -1812,9 +1812,9 @@ Tmax = (2500, 'K'), ), rank = 4, - shortDesc = u"""Tsang [93] Literature review.""", + shortDesc = """Tsang [93] Literature review.""", longDesc = -u""" +""" [93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. Literature review: C3H5 + CH2OH --> CH2O + C3H6 @@ -1841,9 +1841,9 @@ Tmax = (2500, 'K'), ), rank = 4, - shortDesc = u"""Tsang [90] Literature review.""", + shortDesc = """Tsang [90] Literature review.""", longDesc = -u""" +""" [90] Tsang, W.; Journal of Physical and Chemical Reference Data (1987), 16(3), 471-508. Literature review: CH2OH + CH2OH --> CH3OH + CH2O @@ -1877,9 +1877,9 @@ Tmax = (2500, 'K'), ), rank = 4, - shortDesc = u"""Tsang [91] Literature review.""", + shortDesc = """Tsang [91] Literature review.""", longDesc = -u""" +""" [91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. Literature review: CH2OH + i-C3H7 = C3H8 + CH2O @@ -1904,9 +1904,9 @@ Tmax = (2500, 'K'), ), rank = 4, - shortDesc = u"""Tsang [92] Literature review.""", + shortDesc = """Tsang [92] Literature review.""", longDesc = -u""" +""" [92] Tsang, W.; Journal of Physical and Chemical Reference Data (1990), 19(1), 1-68. Literature review: t-C4H9 + CH2OH = CH2O + i-C4H10 @@ -1936,9 +1936,9 @@ Tmax = (2500, 'K'), ), rank = 4, - shortDesc = u"""Tsang [90] Literature review.""", + shortDesc = """Tsang [90] Literature review.""", longDesc = -u""" +""" [90] Tsang, W.; Journal of Physical and Chemical Reference Data (1987), 16(3), 471-508. Literature review: CH2OH + C2H3 --> C2H4 + CH2O @@ -1965,9 +1965,9 @@ Tmax = (2500, 'K'), ), rank = 4, - shortDesc = u"""Tsang [90] Literature review.""", + shortDesc = """Tsang [90] Literature review.""", longDesc = -u""" +""" [90] Tsang, W.; Journal of Physical and Chemical Reference Data (1987), 16(3), 471-508. Literature review: HCO + CH2OH --> CH2O + CH2O @@ -1994,9 +1994,9 @@ Tmax = (2500, 'K'), ), rank = 4, - shortDesc = u"""Tsang [90] Literature review.""", + shortDesc = """Tsang [90] Literature review.""", longDesc = -u""" +""" [90] Tsang, W.; Journal of Physical and Chemical Reference Data (1987), 16(3), 471-508. Literature review: OH + CH2OH --> H2O + CH2O @@ -2023,9 +2023,9 @@ Tmax = (2500, 'K'), ), rank = 4, - shortDesc = u"""Tsang [90] Literature review.""", + shortDesc = """Tsang [90] Literature review.""", longDesc = -u""" +""" [90] Tsang, W.; Journal of Physical and Chemical Reference Data (1987), 16(3), 471-508. Literature review: CH3O + CH2OH --> CH3OH + CH2O @@ -2052,9 +2052,9 @@ Tmax = (2500, 'K'), ), rank = 4, - shortDesc = u"""Tsang [90] Literature review.""", + shortDesc = """Tsang [90] Literature review.""", longDesc = -u""" +""" [90] Tsang, W.; Journal of Physical and Chemical Reference Data (1987), 16(3), 471-508. Literature review: HO2 + CH2OH --> CH3OH + H2O2 @@ -2080,7 +2080,7 @@ Tmin = (298, 'K'), ), rank = 4, - shortDesc = u"""Tycholiz et al [A].""", + shortDesc = """Tycholiz et al [A].""", ) entry( @@ -2095,7 +2095,7 @@ Tmax = (1500, 'K'), ), rank = 3, - shortDesc = u"""CAC calc CBS-QB3 1dhr""", + shortDesc = """CAC calc CBS-QB3 1dhr""", ) entry( @@ -2110,9 +2110,9 @@ Tmax = (1000, 'K'), ), rank = 4, - shortDesc = u"""S.S. Merchant estimate""", + shortDesc = """S.S. Merchant estimate""", longDesc = -u""" +""" Estimate on basis of C3H7 + O2 rate from NIST kinetic datbase, Measurements, Theory, and Modeling of OH Formation in Ethyl + O2 and Propyl + O2 Reactions ref: DOI: 10.1021/jp0221946 """, @@ -2130,9 +2130,9 @@ Tmax = (2000, 'K'), ), rank = 5, - shortDesc = u"""S.S. Merchant estimate""", + shortDesc = """S.S. Merchant estimate""", longDesc = -u""" +""" This rate rule is a estimate taken from NIST, ref: Aromatic and Polycyclic Aromatic Hydrocarbon Formation in a Laminar Premixed n-butane Flame Derived from fitting to a complex mechanism for C2H3 + O2 = C2H2 + HO2 @@ -2151,9 +2151,9 @@ Tmax = (2000, 'K'), ), rank = 5, - shortDesc = u"""S.S. Merchant estimate""", + shortDesc = """S.S. Merchant estimate""", longDesc = -u""" +""" SSM estimate based on Miyoshi rate rule for secondary carbon in dx.doi.org/10.1021/jp112152n, modified to account for allylic stability (+7 kcal) """, @@ -2171,7 +2171,7 @@ Tmax = (1500, 'K'), ), rank = 5, - shortDesc = u"""A.G. Vandeputte estimated value""", + shortDesc = """A.G. Vandeputte estimated value""", ) entry( @@ -2186,7 +2186,7 @@ Tmax = (2500, 'K'), ), rank = 4, - shortDesc = u"""Estimated value, AG Vandeputte""", + shortDesc = """Estimated value, AG Vandeputte""", ) entry( @@ -2201,7 +2201,7 @@ Tmax = (2500, 'K'), ), rank = 4, - shortDesc = u"""Estimated value, AG Vandeputte""", + shortDesc = """Estimated value, AG Vandeputte""", ) entry( @@ -2216,7 +2216,7 @@ Tmax = (2500, 'K'), ), rank = 4, - shortDesc = u"""Estimated value, AG Vandeputte""", + shortDesc = """Estimated value, AG Vandeputte""", ) entry( @@ -2231,7 +2231,7 @@ Tmax = (2500, 'K'), ), rank = 4, - shortDesc = u"""Estimated value, AG Vandeputte""", + shortDesc = """Estimated value, AG Vandeputte""", ) entry( @@ -2246,7 +2246,7 @@ Tmax = (2500, 'K'), ), rank = 4, - shortDesc = u"""Estimated value, AG Vandeputte""", + shortDesc = """Estimated value, AG Vandeputte""", ) entry( @@ -2261,7 +2261,7 @@ Tmax = (2500, 'K'), ), rank = 4, - shortDesc = u"""Estimated value, AG Vandeputte""", + shortDesc = """Estimated value, AG Vandeputte""", ) entry( @@ -2276,7 +2276,7 @@ Tmax = (2500, 'K'), ), rank = 4, - shortDesc = u"""Estimated value, AG Vandeputte""", + shortDesc = """Estimated value, AG Vandeputte""", ) entry( @@ -2291,9 +2291,9 @@ Tmax = (2500, 'K'), ), rank = 1, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: NH2 + HO2 = NH3 + O2 (B&D #14d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, ) @@ -2310,9 +2310,9 @@ Tmax = (2500, 'K'), ), rank = 1, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: NNH + O2 = N2 + HO2 (B&D #28b1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, ) @@ -2329,9 +2329,9 @@ Tmax = (2500, 'K'), ), rank = 1, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: NNH + H = N2 + H2 (B&D #28c) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, ) @@ -2348,9 +2348,9 @@ Tmax = (2500, 'K'), ), rank = 1, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: NNH + OH = N2 + H2O (B&D #28d2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, ) @@ -2367,9 +2367,9 @@ Tmax = (2500, 'K'), ), rank = 1, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: NNH + O = N2 + OH (B&D #28e2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, ) @@ -2386,9 +2386,9 @@ Tmax = (2500, 'K'), ), rank = 1, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: NNH + NH2 = N2 + NH3 (B&D #28f) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, ) @@ -2405,9 +2405,9 @@ Tmax = (2500, 'K'), ), rank = 1, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: NNH + HO2 = N2 + H2O2 (B&D #28g1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, ) @@ -2424,9 +2424,9 @@ Tmax = (2500, 'K'), ), rank = 1, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: NNH + NO = N2 + HNO (B&D #28h) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, ) @@ -2443,9 +2443,9 @@ Tmax = (2500, 'K'), ), rank = 1, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: H2NN + H = NNH + H2 (B&D #30c2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, ) @@ -2462,9 +2462,9 @@ Tmax = (2500, 'K'), ), rank = 1, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: H2NN + O = NNH + OH (B&D #30d2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, ) @@ -2481,9 +2481,9 @@ Tmax = (2500, 'K'), ), rank = 1, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: H2NN + OH = NNH + H2O (B&D #30e2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, ) @@ -2500,9 +2500,9 @@ Tmax = (2500, 'K'), ), rank = 1, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: H2NN + CH3 = NNH + CH4 (B&D #30f3) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, ) @@ -2519,9 +2519,9 @@ Tmax = (2500, 'K'), ), rank = 1, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: H2NN + NH2 = NNH + NH3 (B&D #30g2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, ) @@ -2538,9 +2538,9 @@ Tmax = (2500, 'K'), ), rank = 1, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: H2NN + HO2 = NNH + H2O2 (B&D #30h2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, ) @@ -2557,9 +2557,9 @@ Tmax = (2500, 'K'), ), rank = 1, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: N2H3 + H = N2H2 + H2 (B&D #31b) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, ) @@ -2576,9 +2576,9 @@ Tmax = (2500, 'K'), ), rank = 1, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: N2H3 + O = N2H2 + OH (B&D #31c3) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, ) @@ -2595,9 +2595,9 @@ Tmax = (2500, 'K'), ), rank = 1, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: N2H3 + OH = N2H2 + H2O (B&D #31d1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, ) @@ -2614,9 +2614,9 @@ Tmax = (2500, 'K'), ), rank = 1, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: N2H3 + CH3 = N2H2 + CH4 (B&D #31e1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, ) @@ -2633,9 +2633,9 @@ Tmax = (2500, 'K'), ), rank = 1, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: N2H3 + NH2 = N2H2 + NH3 (B&D #31f1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, ) @@ -2652,9 +2652,9 @@ Tmax = (2500, 'K'), ), rank = 1, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: N2H3 + HO2 = N2H2 + H2O2 (B&D #31g2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, ) @@ -2671,9 +2671,9 @@ Tmax = (2500, 'K'), ), rank = 1, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: N2H3 + HO2 = N2H4 + O2 (B&D #31g3) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, ) @@ -2690,9 +2690,9 @@ Tmax = (2500, 'K'), ), rank = 1, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: NH2O + H = HNO + H2 (B&D #37c2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, ) @@ -2709,9 +2709,9 @@ Tmax = (2500, 'K'), ), rank = 1, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: NH2O + O = HNO + OH (B&D #37d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, ) @@ -2728,9 +2728,9 @@ Tmax = (2500, 'K'), ), rank = 1, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: NH2O + OH = HNO + H2O (B&D #37e) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, ) @@ -2747,9 +2747,9 @@ Tmax = (2500, 'K'), ), rank = 1, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: NH2O + CH3 = CH4 + HNO (B&D #37f2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, ) @@ -2766,9 +2766,9 @@ Tmax = (2500, 'K'), ), rank = 1, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: NH2O + NH2 = HNO + NH3 (B&D #37g) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, ) @@ -2785,9 +2785,9 @@ Tmax = (2500, 'K'), ), rank = 1, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: NH2O + HO2 = HNO + H2O2 (B&D #37h1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, ) @@ -2804,9 +2804,9 @@ Tmax = (2500, 'K'), ), rank = 1, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: NH2O + HO2 = NH2OH + O2 (B&D #37h2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, ) @@ -2823,9 +2823,9 @@ Tmax = (2500, 'K'), ), rank = 1, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: HNOH + H = HNO + H2 (B&D #38b2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, ) @@ -2842,9 +2842,9 @@ Tmax = (2500, 'K'), ), rank = 1, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: HNOH + O = HNO + OH (B&D #38c2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, ) @@ -2861,9 +2861,9 @@ Tmax = (2500, 'K'), ), rank = 1, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: HNOH + OH = HNO + H2O (B&D #38d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, ) @@ -2880,9 +2880,9 @@ Tmax = (2500, 'K'), ), rank = 1, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: HNOH + CH3 = CH4 + HNO (B&D #38e2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, ) @@ -2899,9 +2899,9 @@ Tmax = (2500, 'K'), ), rank = 1, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: HNOH + NH2 = HNO + NH3 (B&D #38f3) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, ) @@ -2918,9 +2918,9 @@ Tmax = (2500, 'K'), ), rank = 1, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: HNOH + HO2 = HNO + H2O2 (B&D #38g2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, ) @@ -2937,9 +2937,9 @@ Tmax = (2500, 'K'), ), rank = 1, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: HNOH + HO2 = NH2OH + O2 (B&D #38g3) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, ) @@ -2956,9 +2956,9 @@ Tmax = (2500, 'K'), ), rank = 1, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: H2CN + HO2 = HCN + H2O2 (B&D #45b1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, ) @@ -2975,9 +2975,9 @@ Tmax = (2500, 'K'), ), rank = 1, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: H2CN + HO2 = H2CNH + O2 (B&D #45b2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, ) @@ -2994,9 +2994,9 @@ Tmax = (2500, 'K'), ), rank = 1, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: H2CN + CH3 = HCN + CH4 (B&D #45d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, ) @@ -3013,9 +3013,9 @@ Tmax = (2500, 'K'), ), rank = 1, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: H2CN + OH = HCN + H2O (B&D #45e2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, ) @@ -3032,9 +3032,9 @@ Tmax = (2500, 'K'), ), rank = 1, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: H2CN + H = HCN + H2 (B&D #45g) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, ) @@ -3051,9 +3051,9 @@ Tmax = (2500, 'K'), ), rank = 1, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: H2CN + NH2 = HCN + NH3 (B&D #45h) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, ) @@ -3070,9 +3070,9 @@ Tmax = (2500, 'K'), ), rank = 1, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: H2CN + O = HCN + OH (B&D #45i1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, ) @@ -3089,9 +3089,9 @@ Tmax = (2500, 'K'), ), rank = 1, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: HCNH + H = HCN + H2 (B&D #46a2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, ) @@ -3108,9 +3108,9 @@ Tmax = (2500, 'K'), ), rank = 1, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: HCNH + O = HCN + OH (B&D #46b2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, ) @@ -3127,9 +3127,9 @@ Tmax = (2500, 'K'), ), rank = 1, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: HCNH + OH = HCN + H2O (B&D #46c) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, ) @@ -3146,9 +3146,9 @@ Tmax = (2500, 'K'), ), rank = 1, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: HCNH + CH3 = HCN + CH4 (B&D #46d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, ) @@ -3165,9 +3165,9 @@ Tmax = (2500, 'K'), ), rank = 1, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: CH3NH + H = H2CNH + H2 (B&D #49b) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, ) @@ -3184,9 +3184,9 @@ Tmax = (2500, 'K'), ), rank = 1, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: CH3NH + O = H2CNH + OH (B&D #49c) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, ) @@ -3203,9 +3203,9 @@ Tmax = (2500, 'K'), ), rank = 1, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: CH3NH + OH = H2CNH + H2O (B&D #49d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, ) @@ -3222,9 +3222,9 @@ Tmax = (2500, 'K'), ), rank = 1, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: CH3NH + CH3 = H2CNH + CH4 (B&D #49e) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, ) @@ -3241,9 +3241,9 @@ Tmax = (2500, 'K'), ), rank = 1, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: CH2NH2 + H = H2CNH + H2 (B&D #50b) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, ) @@ -3260,9 +3260,9 @@ Tmax = (2500, 'K'), ), rank = 1, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: CH2NH2 + O = H2CNH + OH (B&D #50c2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, ) @@ -3279,9 +3279,9 @@ Tmax = (2500, 'K'), ), rank = 1, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: CH2NH2 + OH = H2CNH + H2O (B&D #50d2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, ) @@ -3298,9 +3298,9 @@ Tmax = (2500, 'K'), ), rank = 1, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: CH2NH2 + CH3 = H2CNH + CH4 (B&D #50e2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, ) @@ -3317,9 +3317,9 @@ Tmax = (2500, 'K'), ), rank = 1, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: CH2NO + H = HCNO + H2 The reacting structures are CH2=[N.+][O-] + R = [CH]#[N+][O-] + RH (D&B #57c2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -3338,9 +3338,9 @@ Tmax = (2500, 'K'), ), rank = 1, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: CH2NO + OH = HCNO + H2O (D&B #57e2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, @@ -3358,9 +3358,9 @@ Tmax = (2500, 'K'), ), rank = 1, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: CH2NO + CH3 = HCNO + CH4 (D&B #57f2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, @@ -3378,9 +3378,9 @@ Tmax = (2500, 'K'), ), rank = 1, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", longDesc = -u""" +""" Added by Beat Buesser, value for reaction: CH2NO + NH2 = HCNO + NH3 (D&B #57g2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, @@ -3398,9 +3398,9 @@ Tmax = (2500, 'K'), ), rank = 5, - shortDesc = u"""Estimated by S.S. Merchant""", + shortDesc = """Estimated by S.S. Merchant""", longDesc = -u""" +""" Estimating rate coefficient for cyclopentadienyl radical + butadieneyl radical NIST estimate for allyl + iso-butyl is 8E+11 at 1000 K, however in our system the butadieneyl radical is also resonance stabilized and it will be harder to break the bond to give butadiene + cyclopentadiene. Currently estimate it to be a factor of 5 slower. diff --git a/rmgpy/test_data/testing_database/kinetics/families/Disproportionation/training/reactions.py b/rmgpy/test_data/testing_database/kinetics/families/Disproportionation/training/reactions.py index a1d4375e75c..770ccdb8fd4 100644 --- a/rmgpy/test_data/testing_database/kinetics/families/Disproportionation/training/reactions.py +++ b/rmgpy/test_data/testing_database/kinetics/families/Disproportionation/training/reactions.py @@ -2,8 +2,8 @@ # encoding: utf-8 name = "Disproportionation/training" -shortDesc = u"Kinetics used to train group additivity values" -longDesc = u""" +shortDesc = "Kinetics used to train group additivity values" +longDesc = """ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ @@ -20,9 +20,9 @@ Tmax = (2500, 'K'), ), rank = 4, - shortDesc = u"""Tsang [90] Literature review.""", + shortDesc = """Tsang [90] Literature review.""", longDesc = -u""" +""" [90] Tsang, W.; Journal of Physical and Chemical Reference Data (1987), 16(3), 471-508. Literature review: C2H + CH2OH --> C2H2 + CH2O diff --git a/rmgpy/test_data/testing_database/kinetics/families/H_Abstraction/groups.py b/rmgpy/test_data/testing_database/kinetics/families/H_Abstraction/groups.py index 159242dbab1..7a742763407 100644 --- a/rmgpy/test_data/testing_database/kinetics/families/H_Abstraction/groups.py +++ b/rmgpy/test_data/testing_database/kinetics/families/H_Abstraction/groups.py @@ -2,8 +2,8 @@ # encoding: utf-8 name = "H_Abstraction/groups" -shortDesc = u"" -longDesc = u""" +shortDesc = "" +longDesc = """ The reaction site *3 needs a lone pair in order to react. It cannot be 2S or 4S. """ @@ -369,9 +369,9 @@ 2 C u1 {1,S} 3 *2 H u0 {1,S} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -386,9 +386,9 @@ 4 R u0 {2,D} {5,S} 5 R u1 {4,S} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -403,9 +403,9 @@ 4 R u0 {2,T} {5,S} 5 R u1 {4,S} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -422,9 +422,9 @@ 6 R u0 {5,D} {7,S} 7 R u1 {6,S} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -441,9 +441,9 @@ 6 R u0 {5,D} {7,S} 7 R u1 {6,S} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) diff --git a/rmgpy/test_data/testing_database/kinetics/families/H_Abstraction/rules.py b/rmgpy/test_data/testing_database/kinetics/families/H_Abstraction/rules.py index 22791694b30..f079a62292d 100644 --- a/rmgpy/test_data/testing_database/kinetics/families/H_Abstraction/rules.py +++ b/rmgpy/test_data/testing_database/kinetics/families/H_Abstraction/rules.py @@ -2,8 +2,8 @@ # encoding: utf-8 name = "H_Abstraction/rules" -shortDesc = u"" -longDesc = u""" +shortDesc = "" +longDesc = """ General comments go at the top of the file, or in a section(s) titled 'General' @@ -33,9 +33,9 @@ Tmax = (1500, 'K'), ), rank = 0, - shortDesc = u"""Default""", + shortDesc = """Default""", longDesc = -u""" +""" If a biradical CH2JJ can abstract from RCH4 to make RCH3J and CH3J then a Y_rad CH3J should be able to abstract from RCH3J which means X_H needs to include Xrad_H. I.e. you can abstract from a radical. To make this possible diff --git a/rmgpy/test_data/testing_database/kinetics/families/H_Abstraction/training/reactions.py b/rmgpy/test_data/testing_database/kinetics/families/H_Abstraction/training/reactions.py index cf150f06220..dcd8ec6b5d7 100644 --- a/rmgpy/test_data/testing_database/kinetics/families/H_Abstraction/training/reactions.py +++ b/rmgpy/test_data/testing_database/kinetics/families/H_Abstraction/training/reactions.py @@ -2,8 +2,8 @@ # encoding: utf-8 name = "H_Abstraction/training" -shortDesc = u"Kinetics used to train group additivity values" -longDesc = u""" +shortDesc = "Kinetics used to train group additivity values" +longDesc = """ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ diff --git a/rmgpy/test_data/testing_database/kinetics/families/Intra_R_Add_Exo_scission/groups.py b/rmgpy/test_data/testing_database/kinetics/families/Intra_R_Add_Exo_scission/groups.py index 7adbe048e27..ba2925ec9cc 100644 --- a/rmgpy/test_data/testing_database/kinetics/families/Intra_R_Add_Exo_scission/groups.py +++ b/rmgpy/test_data/testing_database/kinetics/families/Intra_R_Add_Exo_scission/groups.py @@ -2,8 +2,8 @@ # encoding: utf-8 name = "Intra_R_Add_Exo_scission/groups" -shortDesc = u"" -longDesc = u""" +shortDesc = "" +longDesc = """ """ @@ -89,9 +89,9 @@ 11 Cb u0 {10,B} {12,B} 12 *2 Cb u0 {4,S} {7,B} {11,B} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" Forbid a benzofulvenyl radical from isomerizing to 1H_naphthalene in one step using this family. No transition state was found for such a reaction. """, @@ -112,9 +112,9 @@ 11 Cb u0 {10,B} {12,B} 12 *2 Cb u0 {4,S} {7,B} {11,B} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" Forbid a benzofulvenyl radical from isomerizing to 1H_naphthalene in one step using this family. No transition state was found for such a reaction. """, @@ -135,9 +135,9 @@ 10 *2 Cb u0 {5,B} {9,B} {11,S} 11 *3 C u0 {1,S} {10,S} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" Forbid a 1H_naphthalene radical from isomerizing to benzofulvenyl radical in one step using this family. No transition state was found for such a reaction. """, @@ -158,9 +158,9 @@ 10 *2 Cb u0 {5,B} {9,B} {11,S} 11 *3 C u0 {1,S} {10,S} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" Forbid a 1H_naphthalene radical from isomerizing to benzofulvenyl radical in one step using this family. No transition state was found for such a reaction. """, diff --git a/rmgpy/test_data/testing_database/kinetics/families/Intra_R_Add_Exo_scission/rules.py b/rmgpy/test_data/testing_database/kinetics/families/Intra_R_Add_Exo_scission/rules.py index 36c9bee5009..ed397d230c7 100644 --- a/rmgpy/test_data/testing_database/kinetics/families/Intra_R_Add_Exo_scission/rules.py +++ b/rmgpy/test_data/testing_database/kinetics/families/Intra_R_Add_Exo_scission/rules.py @@ -2,8 +2,8 @@ # encoding: utf-8 name = "Intra_R_Add_Exo_scission/rules" -shortDesc = u"" -longDesc = u""" +shortDesc = "" +longDesc = """ General comments go at the top of the file, or in a section(s) titled 'General' diff --git a/rmgpy/test_data/testing_database/kinetics/families/Intra_R_Add_Exo_scission/training/reactions.py b/rmgpy/test_data/testing_database/kinetics/families/Intra_R_Add_Exo_scission/training/reactions.py index 0ba65f063a2..d0017583737 100644 --- a/rmgpy/test_data/testing_database/kinetics/families/Intra_R_Add_Exo_scission/training/reactions.py +++ b/rmgpy/test_data/testing_database/kinetics/families/Intra_R_Add_Exo_scission/training/reactions.py @@ -2,8 +2,8 @@ # encoding: utf-8 name = "Intra_R_Add_Exo_scission/training" -shortDesc = u"Kinetics used to train group additivity values" -longDesc = u""" +shortDesc = "Kinetics used to train group additivity values" +longDesc = """ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ diff --git a/rmgpy/test_data/testing_database/kinetics/families/Intra_ene_reaction/groups.py b/rmgpy/test_data/testing_database/kinetics/families/Intra_ene_reaction/groups.py index 37c882061e5..3e495321287 100644 --- a/rmgpy/test_data/testing_database/kinetics/families/Intra_ene_reaction/groups.py +++ b/rmgpy/test_data/testing_database/kinetics/families/Intra_ene_reaction/groups.py @@ -2,8 +2,8 @@ # encoding: utf-8 name = "Intra_ene_reaction/groups" -shortDesc = u"6-membered Intramolecular H-shift from an allylic to an unsaturated endgroup (like in cyclopentadiene)" -longDesc = u""" +shortDesc = "6-membered Intramolecular H-shift from an allylic to an unsaturated endgroup (like in cyclopentadiene)" +longDesc = """ """ @@ -46,7 +46,7 @@ kinetics = None, shortDesc = "", longDesc = -u""" +""" """, ) @@ -61,7 +61,7 @@ kinetics = None, shortDesc = "", longDesc = -u""" +""" """, ) @@ -145,7 +145,7 @@ kinetics = None, shortDesc = "", longDesc = -u""" +""" """, ) @@ -162,7 +162,7 @@ kinetics = None, shortDesc = "", longDesc = -u""" +""" """, ) @@ -180,7 +180,7 @@ kinetics = None, shortDesc = "", longDesc = -u""" +""" """, ) @@ -198,7 +198,7 @@ kinetics = None, shortDesc = "", longDesc = -u""" +""" """, ) @@ -216,7 +216,7 @@ kinetics = None, shortDesc = "", longDesc = -u""" +""" """, ) @@ -233,7 +233,7 @@ kinetics = None, shortDesc = "", longDesc = -u""" +""" """, ) @@ -330,7 +330,7 @@ kinetics = None, shortDesc = "", longDesc = -u""" +""" """, ) @@ -413,9 +413,9 @@ 6 *5 C u0 {4,D} {5,S} 7 *6 H u0 {5,S} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" Prevents an H on the far edge of a fulvene-like ring molecule from shifting to the tail """, ) @@ -432,9 +432,9 @@ 6 *3 C u0 {4,S} {5,D} 7 *6 H u0 {1,S} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" Prevents an H on the tail of a fulvene-like molecule from shifting to the far edge of the ring """, ) @@ -451,9 +451,9 @@ 6 *6 H u0 {1,S} 7 R!H u1 {3,S} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" Forbid an H from shifting to a resonant radical site on a CPD ring, in order to avoid redundancy with Intra_H_migration family, the radical atom can be anything element """, @@ -471,9 +471,9 @@ 6 *6 H u0 {1,S} 7 R!H u1 {5,S} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" Forbid an H from shifting to a doubly resonant radical site on a CPD ring, in order to avoid redundancy with Intra_H_migration family, the radical atom can be anything element """, @@ -492,9 +492,9 @@ 6 *6 H u0 {1,S} 7 R!H u1 {3,S} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" Forbid an H from shifting to a resonant radical site on a linear 1,3-unsaturated hexane chain, in order to avoid redundancy with Intra_H_migration family, the radical atom can be anything element """, @@ -512,9 +512,9 @@ 6 *6 H u0 {1,S} 7 R!H u1 {5,S} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" Forbid an H from shifting to a doubly resonant radical site on a linear 1,3-unsaturated hexane chain, in order to avoid redundancy with Intra_H_migration family, the radical atom can be anything element """, @@ -533,9 +533,9 @@ 7 R!H ux {2,[S,D]} {6,[D,T]} 8 *6 H u0 {1,S} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" Prevents an H on para position of a benzene ring from shifting to the benzylic position of a tail """, ) @@ -553,9 +553,9 @@ 7 R!H ux {2,[S,D]} {6,[D,T]} 8 *6 H u0 {5,S} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" Prevents an H on the benzylic position of a tail from shifting to the para position of the benzene ring """, ) diff --git a/rmgpy/test_data/testing_database/kinetics/families/Intra_ene_reaction/rules.py b/rmgpy/test_data/testing_database/kinetics/families/Intra_ene_reaction/rules.py index d123848b4f4..ac74cbab39d 100644 --- a/rmgpy/test_data/testing_database/kinetics/families/Intra_ene_reaction/rules.py +++ b/rmgpy/test_data/testing_database/kinetics/families/Intra_ene_reaction/rules.py @@ -2,8 +2,8 @@ # encoding: utf-8 name = "Intra_ene_reaction/rules" -shortDesc = u"Intramolecular H-shift from an allylic to an unsaturated endgroup (like in cyclopentadiene)" -longDesc = u""" +shortDesc = "Intramolecular H-shift from an allylic to an unsaturated endgroup (like in cyclopentadiene)" +longDesc = """ """ entry( @@ -18,7 +18,7 @@ Tmax = (1500, 'K'), ), rank = 4, - shortDesc = u"""AG Vandeputte, CBS-QB3""", + shortDesc = """AG Vandeputte, CBS-QB3""", longDesc = """Rate taken from H shift in ethyleneCPD""", ) diff --git a/rmgpy/test_data/testing_database/kinetics/families/Intra_ene_reaction/training/reactions.py b/rmgpy/test_data/testing_database/kinetics/families/Intra_ene_reaction/training/reactions.py index f9f5fbb3d4d..da0f59145ae 100644 --- a/rmgpy/test_data/testing_database/kinetics/families/Intra_ene_reaction/training/reactions.py +++ b/rmgpy/test_data/testing_database/kinetics/families/Intra_ene_reaction/training/reactions.py @@ -2,8 +2,8 @@ # encoding: utf-8 name = "Intra_ene_reaction/training" -shortDesc = u"Kinetics used to train group additivity values" -longDesc = u""" +shortDesc = "Kinetics used to train group additivity values" +longDesc = """ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ diff --git a/rmgpy/test_data/testing_database/kinetics/families/R_Addition_COm/groups.py b/rmgpy/test_data/testing_database/kinetics/families/R_Addition_COm/groups.py index 2fa926dc67e..666ba1e0726 100644 --- a/rmgpy/test_data/testing_database/kinetics/families/R_Addition_COm/groups.py +++ b/rmgpy/test_data/testing_database/kinetics/families/R_Addition_COm/groups.py @@ -2,8 +2,8 @@ # encoding: utf-8 name = "R_Addition_COm/groups" -shortDesc = u"" -longDesc = u""" +shortDesc = "" +longDesc = """ """ @@ -911,9 +911,9 @@ 1 *2 O u1 p2 {2,S} 2 O u1 p2 {1,S} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) diff --git a/rmgpy/test_data/testing_database/kinetics/families/R_Addition_COm/rules.py b/rmgpy/test_data/testing_database/kinetics/families/R_Addition_COm/rules.py index b589dcc7dab..e6edcd0b768 100644 --- a/rmgpy/test_data/testing_database/kinetics/families/R_Addition_COm/rules.py +++ b/rmgpy/test_data/testing_database/kinetics/families/R_Addition_COm/rules.py @@ -2,8 +2,8 @@ # encoding: utf-8 name = "R_Addition_COm/rules" -shortDesc = u"" -longDesc = u""" +shortDesc = "" +longDesc = """ .. [MRHCBSQB31DHR] M.R. Harper (mrharper_at_mit_dot_edu or michael_dot_harper_dot_jr_at_gmail_dot_com) The geometries of all reactants, products, and the transition state were optimized using the CBS-QB3 method. The zero-point energy is that computed by the CBS-QB3 calculations. The frequencies were computed with B3LYP/CBSB7. @@ -36,9 +36,9 @@ Tmax = (449, 'K'), ), rank = 4, - shortDesc = u"""Arai et al [102].""", + shortDesc = """Arai et al [102].""", longDesc = -u""" +""" [102] Arai, H.; Nagai, S.; Hatada, M.; Radiat. Phys. Chem. 1981, 17, 211. CO + H --> HCO. Data estimated @@ -104,9 +104,9 @@ Tmax = (375, 'K'), ), rank = 3, - shortDesc = u"""Gordon et al [103].""", + shortDesc = """Gordon et al [103].""", longDesc = -u""" +""" [103] Gordon, E.B.; Ivanov, B.I; Perminov, A.P; Balalaev, V.E. Chem. Phys. 1978, 35, 79. CO + H --> HCO. @@ -142,9 +142,9 @@ Tmax = (500, 'K'), ), rank = 4, - shortDesc = u"""Baulch et al. [94]""", + shortDesc = """Baulch et al. [94]""", longDesc = -u""" +""" [94] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Frank, P.; Hayman, G,; Just, T.; Kerr, J.A.; Murrells, T.; Pilling, M.J.; Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1994, 23, 847. @@ -178,9 +178,9 @@ Tmax = (2500, 'K'), ), rank = 4, - shortDesc = u"""Tsang et al [89] literature review.""", + shortDesc = """Tsang et al [89] literature review.""", longDesc = -u""" +""" [89] Tsang, W.; Hampson, R.F. J.Phys. Chem. Ref. Data 1986, 15, 1087. CO + C2H5 --> C2H5CO. @@ -212,9 +212,9 @@ Tmax = (2500, 'K'), ), rank = 4, - shortDesc = u"""Tsang et al [89] literature review.""", + shortDesc = """Tsang et al [89] literature review.""", longDesc = -u""" +""" [89] Tsang, W.; Hampson, R.F. J.Phys. Chem. Ref. Data 1986, 15, 1087. CO + C2H3 --> CH2=CHCO. @@ -248,9 +248,9 @@ Tmax = (500, 'K'), ), rank = 3, - shortDesc = u"""Nam et al [104].""", + shortDesc = """Nam et al [104].""", longDesc = -u""" +""" [104] Nam, G.-J.; Xia, W.; Park, J.; Lin, M. Phys. Chem. A 2000, 104, 1233. Phenyl + CO --> Benzoyl. Original deltaA = 2.8E+11 @@ -330,9 +330,9 @@ Tmax = (2500, 'K'), ), rank = 5, - shortDesc = u"""Wang et al. [105].""", + shortDesc = """Wang et al. [105].""", longDesc = -u""" +""" [105] Wang, B.; Hou, H.; Gu, Y. Phys. Chem. A 1999, 103, 8021. RRK(M) extrapolation. CH3O + CO --> CH3OCO, 250K and 2500K @@ -361,9 +361,9 @@ Tmax = (2000, 'K'), ), rank = 3, - shortDesc = u"""MRH CBS-QB3 calculations with 1dHR corrections""", + shortDesc = """MRH CBS-QB3 calculations with 1dHR corrections""", longDesc = -u""" +""" CH3 + CO = CH3CO MRH CBS-QB3 calculations with 1D hindered rotor corrections [MRHCBSQB31DHR]_. @@ -386,9 +386,9 @@ Tmax = (2000, 'K'), ), rank = 3, - shortDesc = u"""MRH CBS-QB3 calculations with 1dHR corrections""", + shortDesc = """MRH CBS-QB3 calculations with 1dHR corrections""", longDesc = -u""" +""" CH3CH2 + CO = CH3CH2CO MRH CBS-QB3 calculations with 1D hindered rotor corrections [MRHCBSQB31DHR]_. @@ -411,9 +411,9 @@ Tmax = (2000, 'K'), ), rank = 3, - shortDesc = u"""MRH CBS-QB3 calculations with 1dHR corrections""", + shortDesc = """MRH CBS-QB3 calculations with 1dHR corrections""", longDesc = -u""" +""" CH3CH2CH2 + CO = CH3CH2CH2CO MRH CBS-QB3 calculations with 1D hindered rotor corrections [MRHCBSQB31DHR]_. @@ -436,9 +436,9 @@ Tmax = (2000, 'K'), ), rank = 3, - shortDesc = u"""MRH CBS-QB3 calculations with 1dHR corrections""", + shortDesc = """MRH CBS-QB3 calculations with 1dHR corrections""", longDesc = -u""" +""" CH3CHCH3 + CO = CH3CH(CO)CH3 MRH CBS-QB3 calculations with 1D hindered rotor corrections [MRHCBSQB31DHR]_. @@ -461,6 +461,6 @@ Tmax = (2000, 'K'), ), rank = 4, - shortDesc = u"""CAC CBS-QB3 calcs, HO""", + shortDesc = """CAC CBS-QB3 calcs, HO""", ) diff --git a/rmgpy/test_data/testing_database/kinetics/families/R_Addition_COm/training/reactions.py b/rmgpy/test_data/testing_database/kinetics/families/R_Addition_COm/training/reactions.py index f896816906e..a8a91bd120e 100644 --- a/rmgpy/test_data/testing_database/kinetics/families/R_Addition_COm/training/reactions.py +++ b/rmgpy/test_data/testing_database/kinetics/families/R_Addition_COm/training/reactions.py @@ -2,8 +2,8 @@ # encoding: utf-8 name = "R_Addition_COm/training" -shortDesc = u"Kinetics used to train group additivity values" -longDesc = u""" +shortDesc = "Kinetics used to train group additivity values" +longDesc = """ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ diff --git a/rmgpy/test_data/testing_database/kinetics/families/R_Addition_MultipleBond/groups.py b/rmgpy/test_data/testing_database/kinetics/families/R_Addition_MultipleBond/groups.py index 4fef873ce48..d4a567b41d4 100644 --- a/rmgpy/test_data/testing_database/kinetics/families/R_Addition_MultipleBond/groups.py +++ b/rmgpy/test_data/testing_database/kinetics/families/R_Addition_MultipleBond/groups.py @@ -2,8 +2,8 @@ # encoding: utf-8 name = "R_Addition_MultipleBond/groups" -shortDesc = u"" -longDesc = u""" +shortDesc = "" +longDesc = """ The reaction site *3 should be a triplet, otherwise it will react via the 1+2_Cycloaddition family instead. """ @@ -500,9 +500,9 @@ 1 *1 O u0 {2,D} 2 *2 O u0 {1,D} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) diff --git a/rmgpy/test_data/testing_database/kinetics/families/R_Addition_MultipleBond/rules.py b/rmgpy/test_data/testing_database/kinetics/families/R_Addition_MultipleBond/rules.py index 15481459737..f4e0944377d 100644 --- a/rmgpy/test_data/testing_database/kinetics/families/R_Addition_MultipleBond/rules.py +++ b/rmgpy/test_data/testing_database/kinetics/families/R_Addition_MultipleBond/rules.py @@ -2,8 +2,8 @@ # encoding: utf-8 name = "R_Addition_MultipleBond/rules" -shortDesc = u"" -longDesc = u""" +shortDesc = "" +longDesc = """ """ entry( @@ -18,6 +18,6 @@ Tmax = (1500, 'K'), ), rank = 4, - shortDesc = u"""Original label: Cds-HH_Cds-HH;CsJ-HHH""", + shortDesc = """Original label: Cds-HH_Cds-HH;CsJ-HHH""", ) diff --git a/rmgpy/test_data/testing_database/kinetics/families/R_Addition_MultipleBond/training/reactions.py b/rmgpy/test_data/testing_database/kinetics/families/R_Addition_MultipleBond/training/reactions.py index 5a2e8160333..76f80957ef7 100644 --- a/rmgpy/test_data/testing_database/kinetics/families/R_Addition_MultipleBond/training/reactions.py +++ b/rmgpy/test_data/testing_database/kinetics/families/R_Addition_MultipleBond/training/reactions.py @@ -2,8 +2,8 @@ # encoding: utf-8 name = "R_Addition_MultipleBond/training" -shortDesc = u"Kinetics used to train group additivity values" -longDesc = u""" +shortDesc = "Kinetics used to train group additivity values" +longDesc = """ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ diff --git a/rmgpy/test_data/testing_database/kinetics/families/R_Recombination/groups.py b/rmgpy/test_data/testing_database/kinetics/families/R_Recombination/groups.py index 3ef219cde42..c98972a5840 100644 --- a/rmgpy/test_data/testing_database/kinetics/families/R_Recombination/groups.py +++ b/rmgpy/test_data/testing_database/kinetics/families/R_Recombination/groups.py @@ -2,8 +2,8 @@ # encoding: utf-8 name = "R_Recombination/groups" -shortDesc = u"" -longDesc = u""" +shortDesc = "" +longDesc = """ """ @@ -43,9 +43,9 @@ """ 1 *1 Cl u1 """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -56,9 +56,9 @@ """ 1 *2 Cl u1 """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -72,9 +72,9 @@ 3 *2 O u0 {2,S} {4,S} 4 O u1 {3,S} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) diff --git a/rmgpy/test_data/testing_database/kinetics/families/R_Recombination/rules.py b/rmgpy/test_data/testing_database/kinetics/families/R_Recombination/rules.py index a2ba9a03742..b92dde01648 100644 --- a/rmgpy/test_data/testing_database/kinetics/families/R_Recombination/rules.py +++ b/rmgpy/test_data/testing_database/kinetics/families/R_Recombination/rules.py @@ -2,8 +2,8 @@ # encoding: utf-8 name = "R_Recombination/rules" -shortDesc = u"" -longDesc = u""" +shortDesc = "" +longDesc = """ For some reason the definition of Cs_rad:: Cs_rad @@ -30,6 +30,6 @@ Tmax = (1500, 'K'), ), rank = 0, - shortDesc = u"""Default""", + shortDesc = """Default""", ) diff --git a/rmgpy/test_data/testing_database/kinetics/families/R_Recombination/training/reactions.py b/rmgpy/test_data/testing_database/kinetics/families/R_Recombination/training/reactions.py index 2b52972561c..86c11247c2e 100644 --- a/rmgpy/test_data/testing_database/kinetics/families/R_Recombination/training/reactions.py +++ b/rmgpy/test_data/testing_database/kinetics/families/R_Recombination/training/reactions.py @@ -2,8 +2,8 @@ # encoding: utf-8 name = "R_Recombination/training" -shortDesc = u"Kinetics used to train group additivity values" -longDesc = u""" +shortDesc = "Kinetics used to train group additivity values" +longDesc = """ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ diff --git a/rmgpy/test_data/testing_database/kinetics/families/Singlet_Carbene_Intra_Disproportionation/groups.py b/rmgpy/test_data/testing_database/kinetics/families/Singlet_Carbene_Intra_Disproportionation/groups.py index d6101b7fcb5..bd8ffd51a5b 100644 --- a/rmgpy/test_data/testing_database/kinetics/families/Singlet_Carbene_Intra_Disproportionation/groups.py +++ b/rmgpy/test_data/testing_database/kinetics/families/Singlet_Carbene_Intra_Disproportionation/groups.py @@ -2,8 +2,8 @@ # encoding: utf-8 name = "Singlet_Carbene_Intra_Disproportionation/groups" -shortDesc = u"Convert a singlet carbene to a closed-shell molecule through a concerted 1,2-H shift + 1,2-bond formation" -longDesc = u""" +shortDesc = "Convert a singlet carbene to a closed-shell molecule through a concerted 1,2-H shift + 1,2-bond formation" +longDesc = """ Reaction site *1 should always be a singlet in this family. """ @@ -42,7 +42,7 @@ kinetics = None, shortDesc = "", longDesc = -u""" +""" """, ) @@ -58,7 +58,7 @@ kinetics = None, shortDesc = "", longDesc = -u""" +""" """, ) @@ -79,7 +79,7 @@ kinetics = None, shortDesc = "", longDesc = -u""" +""" """, ) @@ -100,7 +100,7 @@ kinetics = None, shortDesc = "", longDesc = -u""" +""" """, ) @@ -117,7 +117,7 @@ kinetics = None, shortDesc = "", longDesc = -u""" +""" """, ) @@ -134,7 +134,7 @@ kinetics = None, shortDesc = "", longDesc = -u""" +""" """, ) @@ -149,7 +149,7 @@ kinetics = None, shortDesc = "", longDesc = -u""" +""" """, ) @@ -165,7 +165,7 @@ kinetics = None, shortDesc = "", longDesc = -u""" +""" """, ) @@ -181,7 +181,7 @@ kinetics = None, shortDesc = "", longDesc = -u""" +""" """, ) @@ -198,7 +198,7 @@ kinetics = None, shortDesc = "", longDesc = -u""" +""" """, ) @@ -215,7 +215,7 @@ kinetics = None, shortDesc = "", longDesc = -u""" +""" """, ) @@ -232,7 +232,7 @@ kinetics = None, shortDesc = "", longDesc = -u""" +""" """, ) @@ -249,7 +249,7 @@ kinetics = None, shortDesc = "", longDesc = -u""" +""" """, ) @@ -267,7 +267,7 @@ kinetics = None, shortDesc = "", longDesc = -u""" +""" """, ) @@ -285,7 +285,7 @@ kinetics = None, shortDesc = "", longDesc = -u""" +""" """, ) @@ -304,7 +304,7 @@ kinetics = None, shortDesc = "", longDesc = -u""" +""" """, ) @@ -322,7 +322,7 @@ kinetics = None, shortDesc = "", longDesc = -u""" +""" """, ) @@ -339,7 +339,7 @@ kinetics = None, shortDesc = "", longDesc = -u""" +""" """, ) diff --git a/rmgpy/test_data/testing_database/kinetics/families/Singlet_Carbene_Intra_Disproportionation/rules.py b/rmgpy/test_data/testing_database/kinetics/families/Singlet_Carbene_Intra_Disproportionation/rules.py index b8a170f5ea4..b6de67320f9 100644 --- a/rmgpy/test_data/testing_database/kinetics/families/Singlet_Carbene_Intra_Disproportionation/rules.py +++ b/rmgpy/test_data/testing_database/kinetics/families/Singlet_Carbene_Intra_Disproportionation/rules.py @@ -2,7 +2,7 @@ # encoding: utf-8 name = "Singlet_Carbene_Intra_Disproportionation/rules" -shortDesc = u"Convert a singlet carbene to a closed-shell molecule through a concerted 1,2-H shift + 1,2-bond formation" -longDesc = u""" +shortDesc = "Convert a singlet carbene to a closed-shell molecule through a concerted 1,2-H shift + 1,2-bond formation" +longDesc = """ Reaction site *1 should always be a singlet in this family. """ diff --git a/rmgpy/test_data/testing_database/kinetics/families/Singlet_Carbene_Intra_Disproportionation/training/reactions.py b/rmgpy/test_data/testing_database/kinetics/families/Singlet_Carbene_Intra_Disproportionation/training/reactions.py index 4a9adec8602..43972b1f546 100644 --- a/rmgpy/test_data/testing_database/kinetics/families/Singlet_Carbene_Intra_Disproportionation/training/reactions.py +++ b/rmgpy/test_data/testing_database/kinetics/families/Singlet_Carbene_Intra_Disproportionation/training/reactions.py @@ -2,8 +2,8 @@ # encoding: utf-8 name = "Singlet_Carbene_Intra_Disproportionation/training" -shortDesc = u"Kinetics used to train group additivity values" -longDesc = u""" +shortDesc = "Kinetics used to train group additivity values" +longDesc = """ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ @@ -16,9 +16,9 @@ degeneracy = 1, kinetics = Arrhenius(A=(8.067e+10, 's^-1'), n=0.649, Ea=(8.03, 'kcal/mol'), T0=(1, 'K')), rank = 3, - shortDesc = u"""Training reaction from kinetics library: 2003_Miller_Propargyl_Recomb_High_P""", + shortDesc = """Training reaction from kinetics library: 2003_Miller_Propargyl_Recomb_High_P""", longDesc = -u""" +""" Taken from entry: A <=> IV """, ) @@ -29,9 +29,9 @@ degeneracy = 1, kinetics = Arrhenius(A=(1.454e+12, 's^-1'), n=0.178, Ea=(0.205, 'kcal/mol'), T0=(1, 'K')), rank = 3, - shortDesc = u"""Training reaction from kinetics library: 2003_Miller_Propargyl_Recomb_High_P""", + shortDesc = """Training reaction from kinetics library: 2003_Miller_Propargyl_Recomb_High_P""", longDesc = -u""" +""" Taken from entry: IX <=> VII """, ) @@ -42,9 +42,9 @@ degeneracy = 1, kinetics = Arrhenius(A=(1.865e+11, 's^-1'), n=0.577, Ea=(29.169, 'kcal/mol'), T0=(1, 'K')), rank = 3, - shortDesc = u"""Training reaction from kinetics library: 2003_Miller_Propargyl_Recomb_High_P""", + shortDesc = """Training reaction from kinetics library: 2003_Miller_Propargyl_Recomb_High_P""", longDesc = -u""" +""" Taken from entry: X <=> IX """, ) @@ -55,9 +55,9 @@ degeneracy = 1, kinetics = Arrhenius(A=(3.355e+12, 's^-1'), n=0.294, Ea=(35.954, 'kcal/mol'), T0=(1, 'K')), rank = 3, - shortDesc = u"""Training reaction from kinetics library: 2003_Miller_Propargyl_Recomb_High_P""", + shortDesc = """Training reaction from kinetics library: 2003_Miller_Propargyl_Recomb_High_P""", longDesc = -u""" +""" Taken from entry: X <=> XI """, ) diff --git a/rmgpy/test_data/testing_database/kinetics/families/Singlet_Val6_to_triplet/groups.py b/rmgpy/test_data/testing_database/kinetics/families/Singlet_Val6_to_triplet/groups.py index 60431429577..9303148a18d 100644 --- a/rmgpy/test_data/testing_database/kinetics/families/Singlet_Val6_to_triplet/groups.py +++ b/rmgpy/test_data/testing_database/kinetics/families/Singlet_Val6_to_triplet/groups.py @@ -2,8 +2,8 @@ # encoding: utf-8 name = "Singlet_Val6_to_triplet/groups" -shortDesc = u"" -longDesc = u""" +shortDesc = "" +longDesc = """ This family makes the transition from the excited O2 singlet state to the ground triplet state. It also covers S2 and SO which are isoelectronic with O2 and behave similarly. This family consists of these three transitions only, and cannot be generalized for structures other than O2, S2, or SO. diff --git a/rmgpy/test_data/testing_database/kinetics/families/Singlet_Val6_to_triplet/rules.py b/rmgpy/test_data/testing_database/kinetics/families/Singlet_Val6_to_triplet/rules.py index 1abe564255e..1dcc8075f9e 100644 --- a/rmgpy/test_data/testing_database/kinetics/families/Singlet_Val6_to_triplet/rules.py +++ b/rmgpy/test_data/testing_database/kinetics/families/Singlet_Val6_to_triplet/rules.py @@ -2,8 +2,8 @@ # encoding: utf-8 name = "Singlet_Val6_to_triplet/rules" -shortDesc = u"" -longDesc = u""" +shortDesc = "" +longDesc = """ """ entry( @@ -11,9 +11,9 @@ label = "singlet", kinetics = Arrhenius(A=(4.5E+10, 's^-1'), n=0, Ea=(397, 'cal/mol')), rank = 1, - shortDesc = u"""Default""", + shortDesc = """Default""", longDesc = -u""" +""" taken from: R. Atkinson, D.L. Baulch, R.A. Cox, R.F. Hampson, J.A. Kerr, J. Troe, Evaluated Kinetic and Photochemical Data for Atmospheric Chemistry: Supplement IV. diff --git a/rmgpy/test_data/testing_database/kinetics/families/Singlet_Val6_to_triplet/training/reactions.py b/rmgpy/test_data/testing_database/kinetics/families/Singlet_Val6_to_triplet/training/reactions.py index 7a160f87839..83aefe083e7 100644 --- a/rmgpy/test_data/testing_database/kinetics/families/Singlet_Val6_to_triplet/training/reactions.py +++ b/rmgpy/test_data/testing_database/kinetics/families/Singlet_Val6_to_triplet/training/reactions.py @@ -2,8 +2,8 @@ # encoding: utf-8 name = "Singlet_Val6_to_triplet/training" -shortDesc = u"Kinetics used to train group additivity values" -longDesc = u""" +shortDesc = "Kinetics used to train group additivity values" +longDesc = """ """ entry( @@ -13,9 +13,9 @@ reversible = False, kinetics = Arrhenius(A=(4.5E+10, 's^-1'), n=0, Ea=(397, 'cal/mol')), rank = 1, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" taken from: R. Atkinson, D.L. Baulch, R.A. Cox, R.F. Hampson, J.A. Kerr, J. Troe, Evaluated Kinetic and Photochemical Data for Atmospheric Chemistry: Supplement IV. diff --git a/rmgpy/test_data/testing_database/kinetics/families/Surface_Adsorption_Dissociative/groups.py b/rmgpy/test_data/testing_database/kinetics/families/Surface_Adsorption_Dissociative/groups.py index 96d7bc160c0..b3a456f3768 100644 --- a/rmgpy/test_data/testing_database/kinetics/families/Surface_Adsorption_Dissociative/groups.py +++ b/rmgpy/test_data/testing_database/kinetics/families/Surface_Adsorption_Dissociative/groups.py @@ -2,8 +2,8 @@ # encoding: utf-8 name = "Surface_Adsorption_Dissociative/groups" -shortDesc = u"" -longDesc = u""" +shortDesc = "" +longDesc = """ Dissociative adsorption of a gas-phase species onto the surface. The single-bond in the gas-phase species is split; the resulting fragments each are singled bonded to the surface. *1-*2 *1 *2 @@ -74,9 +74,9 @@ 1 *1 R u0 {2,[S,D,T]} 2 R u1 {1,[S,D,T]} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" The adsorbing atom should not be adjacent to a radical. e.g. this is not allowed: @@ -93,9 +93,9 @@ 1 *2 R u0 {2,[S,D,T]} 2 R u1 {1,[S,D,T]} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" Neither adsorbing atom should be adjacent to a radical e.g. this is not allowed: @@ -114,9 +114,9 @@ 2 R u0 {1,[S,D,T]} {3,[S,D,T]} 3 X u0 {2,[S,D,T]} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" The adsorbing atom should not be adjacent to an atom that is already adsorbed. e.g. this is not allowed: @@ -134,9 +134,9 @@ 2 R u0 {1,[S,D,T]} {3,[S,D,T]} 3 X u0 {2,[S,D,T]} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" The adsorbing atom should not be adjacent to an atom that is already adsorbed. e.g. this is not allowed: @@ -155,9 +155,9 @@ 3 R u0 {2,[S,D,T]} {4,[S,D,T]} 4 X u0 {3,[S,D,T]} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" The adsorbing atom should not be next-nearest neighbor to an atom that is already adsorbed. """, ) @@ -172,9 +172,9 @@ 3 R u0 {2,[S,D,T]} {4,[S,D,T]} 4 X u0 {3,[S,D,T]} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" The adsorbing atom should not be next-nearest neighbor to an atom that is already adsorbed. """, ) diff --git a/rmgpy/test_data/testing_database/kinetics/families/Surface_Adsorption_Dissociative/rules.py b/rmgpy/test_data/testing_database/kinetics/families/Surface_Adsorption_Dissociative/rules.py index f2730d503f8..cf14da17214 100644 --- a/rmgpy/test_data/testing_database/kinetics/families/Surface_Adsorption_Dissociative/rules.py +++ b/rmgpy/test_data/testing_database/kinetics/families/Surface_Adsorption_Dissociative/rules.py @@ -2,8 +2,8 @@ # encoding: utf-8 name = "Surface_Adsorption_Dissociative/rules" -shortDesc = u"" -longDesc = u""" +shortDesc = "" +longDesc = """ Dissociative adsorption of a gas-phase species forming two adsorbates, each with a single bond to a surface site """ entry( @@ -18,8 +18,8 @@ Tmax = (3000, 'K'), ), rank = 0, - shortDesc = u"""Default""", - longDesc = u"""Made up""" + shortDesc = """Default""", + longDesc = """Made up""" ) diff --git a/rmgpy/test_data/testing_database/kinetics/families/Surface_Adsorption_Dissociative/training/reactions.py b/rmgpy/test_data/testing_database/kinetics/families/Surface_Adsorption_Dissociative/training/reactions.py index bc68ad3214a..d294b9de6ec 100644 --- a/rmgpy/test_data/testing_database/kinetics/families/Surface_Adsorption_Dissociative/training/reactions.py +++ b/rmgpy/test_data/testing_database/kinetics/families/Surface_Adsorption_Dissociative/training/reactions.py @@ -2,8 +2,8 @@ # encoding: utf-8 name = "Surface_Adsorption_Dissociative/training" -shortDesc = u"Kinetics used to train group additivity values" -longDesc = u""" +shortDesc = "Kinetics used to train group additivity values" +longDesc = """ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ @@ -20,8 +20,8 @@ # Tmax = (3000, 'K'), # ), # rank = 3, -# shortDesc = u"""Deutschmann Ni""", -# longDesc = u""" +# shortDesc = """Deutschmann Ni""", +# longDesc = """ #"Surface Reaction Kinetics of Steam- and CO2-Reforming as well as Oxidation of Methane over Nickel-Based Catalysts" #Delgado et al #Catalysts, 2015, 5, 871-904 diff --git a/rmgpy/test_data/testing_database/kinetics/families/Surface_Dissociation_vdW/groups.py b/rmgpy/test_data/testing_database/kinetics/families/Surface_Dissociation_vdW/groups.py index 46c52478d0a..dc1fd5f7f14 100644 --- a/rmgpy/test_data/testing_database/kinetics/families/Surface_Dissociation_vdW/groups.py +++ b/rmgpy/test_data/testing_database/kinetics/families/Surface_Dissociation_vdW/groups.py @@ -2,8 +2,8 @@ # encoding: utf-8 name = "Surface_Dissociation_vdW/groups" -shortDesc = u"" -longDesc = u""" +shortDesc = "" +longDesc = """ Surface bond fission of one vdW species into two distinct adsorbates. Atom *3 is vdW, but we leave that out of the graph. *1--*2 *1 *2 diff --git a/rmgpy/test_data/testing_database/kinetics/families/Surface_Dissociation_vdW/rules.py b/rmgpy/test_data/testing_database/kinetics/families/Surface_Dissociation_vdW/rules.py index c45d4e9326f..b2f73e9a20c 100644 --- a/rmgpy/test_data/testing_database/kinetics/families/Surface_Dissociation_vdW/rules.py +++ b/rmgpy/test_data/testing_database/kinetics/families/Surface_Dissociation_vdW/rules.py @@ -2,8 +2,8 @@ # encoding: utf-8 name = "Surface_Dissociation/rules" -shortDesc = u"" -longDesc = u""" +shortDesc = "" +longDesc = """ """ entry( index = 1, @@ -17,8 +17,8 @@ Tmax = (3000, 'K'), ), rank = 0, - shortDesc = u"""Default""", - longDesc = u""" + shortDesc = """Default""", + longDesc = """ "Arrhenius preexponential values for surface recombination...reactions are, in the SI system,... 10^13 - 10^14 m2/mol/s ...for bimolecular reactions" from page 54 of "Silicon epitaxy" diff --git a/rmgpy/test_data/testing_database/kinetics/families/intra_H_migration/groups.py b/rmgpy/test_data/testing_database/kinetics/families/intra_H_migration/groups.py index a9a1ce83b26..d2e499e8a39 100644 --- a/rmgpy/test_data/testing_database/kinetics/families/intra_H_migration/groups.py +++ b/rmgpy/test_data/testing_database/kinetics/families/intra_H_migration/groups.py @@ -2,8 +2,8 @@ # encoding: utf-8 name = "intra_H_migration/groups" -shortDesc = u"" -longDesc = u""" +shortDesc = "" +longDesc = """ """ @@ -366,9 +366,9 @@ 8 *6 C u0 {1,S} {6,D} 9 *3 H u0 {2,S} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -387,9 +387,9 @@ 8 *6 C u0 {1,S} {6,D} 9 *3 H u0 {3,S} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -408,9 +408,9 @@ 8 C u0 {1,S} {6,D} 9 *3 H u0 {3,S} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -428,9 +428,9 @@ 7 C u0 {2,S} {5,S} 8 *3 H u0 {3,S} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -448,9 +448,9 @@ 7 C u0 {2,S} {5,S} 8 *3 H u0 {4,S} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) diff --git a/rmgpy/test_data/testing_database/kinetics/families/intra_H_migration/rules.py b/rmgpy/test_data/testing_database/kinetics/families/intra_H_migration/rules.py index 2d7b06e7bfe..90f3800ee9a 100644 --- a/rmgpy/test_data/testing_database/kinetics/families/intra_H_migration/rules.py +++ b/rmgpy/test_data/testing_database/kinetics/families/intra_H_migration/rules.py @@ -2,8 +2,8 @@ # encoding: utf-8 name = "intra_H_migration/rules" -shortDesc = u"" -longDesc = u""" +shortDesc = "" +longDesc = """ """ entry( @@ -11,7 +11,7 @@ label = "RnH;Y_rad_out;XH_out", kinetics = ArrheniusEP(A=(1e+10,'s^-1'), n=0, alpha=0, E0=(25,'kcal/mol'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 0, - shortDesc = u"""default""", + shortDesc = """default""", ) entry( @@ -19,9 +19,9 @@ label = "R6H;C_rad_out_single;Cs_H_out", kinetics = ArrheniusEP(A=(5.48e+08,'s^-1'), n=1.62, alpha=0, E0=(38.76,'kcal/mol'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""Currans's estimation [5] in his reaction type 5.""", + shortDesc = """Currans's estimation [5] in his reaction type 5.""", longDesc = -u""" +""" Test case with modified group from database. This data is definitly not scientifically accurate, so do not use it in model generation!!!" """, diff --git a/rmgpy/test_data/testing_database/kinetics/families/intra_H_migration/training/reactions.py b/rmgpy/test_data/testing_database/kinetics/families/intra_H_migration/training/reactions.py index b17b5742cb5..049d7c2378c 100644 --- a/rmgpy/test_data/testing_database/kinetics/families/intra_H_migration/training/reactions.py +++ b/rmgpy/test_data/testing_database/kinetics/families/intra_H_migration/training/reactions.py @@ -2,8 +2,8 @@ # encoding: utf-8 name = "intra_H_migration/training" -shortDesc = u"Kinetics used to train group additivity values" -longDesc = u""" +shortDesc = "Kinetics used to train group additivity values" +longDesc = """ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ diff --git a/rmgpy/test_data/testing_database/kinetics/families/intra_substitutionS_isomerization/groups.py b/rmgpy/test_data/testing_database/kinetics/families/intra_substitutionS_isomerization/groups.py index 241d3fccd90..1f444430aa1 100644 --- a/rmgpy/test_data/testing_database/kinetics/families/intra_substitutionS_isomerization/groups.py +++ b/rmgpy/test_data/testing_database/kinetics/families/intra_substitutionS_isomerization/groups.py @@ -2,8 +2,8 @@ # encoding: utf-8 name = "intra_substitutionS_isomerization/groups" -shortDesc = u"" -longDesc = u""" +shortDesc = "" +longDesc = """ """ @@ -584,9 +584,9 @@ 1 *1 R u0 {2,[S,D]} 2 *3 R u1 {1,[S,D]} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -597,9 +597,9 @@ 1 *3 R u1 {2,[S,D]} 2 R u1 {1,[S,D]} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) diff --git a/rmgpy/test_data/testing_database/kinetics/families/intra_substitutionS_isomerization/rules.py b/rmgpy/test_data/testing_database/kinetics/families/intra_substitutionS_isomerization/rules.py index 5f242458076..da8c8a2a98e 100644 --- a/rmgpy/test_data/testing_database/kinetics/families/intra_substitutionS_isomerization/rules.py +++ b/rmgpy/test_data/testing_database/kinetics/families/intra_substitutionS_isomerization/rules.py @@ -2,7 +2,7 @@ # encoding: utf-8 name = "intra_substitutionS_isomerization/rules" -shortDesc = u"" -longDesc = u""" +shortDesc = "" +longDesc = """ """ diff --git a/rmgpy/test_data/testing_database/kinetics/families/intra_substitutionS_isomerization/training/reactions.py b/rmgpy/test_data/testing_database/kinetics/families/intra_substitutionS_isomerization/training/reactions.py index 1134089e5e4..c8be4f92016 100644 --- a/rmgpy/test_data/testing_database/kinetics/families/intra_substitutionS_isomerization/training/reactions.py +++ b/rmgpy/test_data/testing_database/kinetics/families/intra_substitutionS_isomerization/training/reactions.py @@ -2,8 +2,8 @@ # encoding: utf-8 name = "intra_substitutionS_isomerization/training" -shortDesc = u"Kinetics used to train group additivity values" -longDesc = u""" +shortDesc = "Kinetics used to train group additivity values" +longDesc = """ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ diff --git a/rmgpy/test_data/testing_database/kinetics/libraries/GRI-Mech3.0/reactions.py b/rmgpy/test_data/testing_database/kinetics/libraries/GRI-Mech3.0/reactions.py index 5f3a1279900..edac728102d 100644 --- a/rmgpy/test_data/testing_database/kinetics/libraries/GRI-Mech3.0/reactions.py +++ b/rmgpy/test_data/testing_database/kinetics/libraries/GRI-Mech3.0/reactions.py @@ -2,8 +2,8 @@ # encoding: utf-8 name = "GRI-Mech3.0" -shortDesc = u"Natural Gas Combustion Mechanism (without NOx chemistry)" -longDesc = u""" +shortDesc = "Natural Gas Combustion Mechanism (without NOx chemistry)" +longDesc = """ The thermodynamic and kinetic parameters in the GRI-Mech 3.0 mechanism have been collectively estimated from literature search and then optimized to a set of representative experimental targets. For this reason you should generally diff --git a/rmgpy/test_data/testing_database/kinetics/libraries/ethane-oxidation/reactions.py b/rmgpy/test_data/testing_database/kinetics/libraries/ethane-oxidation/reactions.py index 39385d60b05..51f8754a94e 100644 --- a/rmgpy/test_data/testing_database/kinetics/libraries/ethane-oxidation/reactions.py +++ b/rmgpy/test_data/testing_database/kinetics/libraries/ethane-oxidation/reactions.py @@ -2,8 +2,8 @@ # encoding: utf-8 name = "ethane-oxidation" -shortDesc = u"" -longDesc = u""" +shortDesc = "" +longDesc = """ """ autoGenerated=True @@ -61,7 +61,7 @@ comment = 'Estimated using average of templates [C/H3/Cs;C_methyl] + [C/H3/Cs\\H3;Cs_rad] for rate rule [C/H3/Cs\\H3;C_methyl]\nEuclidian distance = 1.0\nMultiplied by reaction path degeneracy 6.0\nfamily: H_Abstraction', ), longDesc = -u""" +""" Estimated using average of templates [C/H3/Cs;C_methyl] + [C/H3/Cs\H3;Cs_rad] for rate rule [C/H3/Cs\H3;C_methyl] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 6.0 @@ -83,7 +83,7 @@ comment = 'Exact match found for rate rule [C_methyl;Cmethyl_Csrad]\nEuclidian distance = 0\nMultiplied by reaction path degeneracy 3.0\nfamily: Disproportionation', ), longDesc = -u""" +""" Exact match found for rate rule [C_methyl;Cmethyl_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 @@ -105,7 +105,7 @@ comment = 'Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad]\nEuclidian distance = 0\nMultiplied by reaction path degeneracy 3.0\nfamily: Disproportionation', ), longDesc = -u""" +""" Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 @@ -188,7 +188,7 @@ comment = 'Estimated using average of templates [C/H3/Cs;H_rad] + [C/H3/Cs\\H3;Y_rad] for rate rule [C/H3/Cs\\H3;H_rad]\nEuclidian distance = 1.0\nMultiplied by reaction path degeneracy 6.0\nfamily: H_Abstraction', ), longDesc = -u""" +""" Estimated using average of templates [C/H3/Cs;H_rad] + [C/H3/Cs\H3;Y_rad] for rate rule [C/H3/Cs\H3;H_rad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 6.0 @@ -210,7 +210,7 @@ comment = 'Exact match found for rate rule [H_rad;Cmethyl_Csrad]\nEuclidian distance = 0\nMultiplied by reaction path degeneracy 3.0\nfamily: Disproportionation', ), longDesc = -u""" +""" Exact match found for rate rule [H_rad;Cmethyl_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 @@ -232,7 +232,7 @@ comment = 'Exact match found for rate rule [C_methane;H_rad]\nEuclidian distance = 0\nMultiplied by reaction path degeneracy 4.0\nfamily: H_Abstraction', ), longDesc = -u""" +""" Exact match found for rate rule [C_methane;H_rad] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 @@ -273,7 +273,7 @@ comment = 'Estimated using template [X_H;C_rad/H2/Cs\\H3] for rate rule [Orad_O_H;C_rad/H2/Cs\\H3]\nEuclidian distance = 1.0\nfamily: H_Abstraction', ), longDesc = -u""" +""" Estimated using template [X_H;C_rad/H2/Cs\H3] for rate rule [Orad_O_H;C_rad/H2/Cs\H3] Euclidian distance = 1.0 family: H_Abstraction @@ -294,7 +294,7 @@ comment = 'Exact match found for rate rule [O2b;Cmethyl_Csrad]\nEuclidian distance = 0\nMultiplied by reaction path degeneracy 6.0\nfamily: Disproportionation', ), longDesc = -u""" +""" Exact match found for rate rule [O2b;Cmethyl_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 6.0 @@ -316,7 +316,7 @@ comment = 'Exact match found for rate rule [C_methane;O2b]\nEuclidian distance = 0\nMultiplied by reaction path degeneracy 8.0\nfamily: H_Abstraction', ), longDesc = -u""" +""" Exact match found for rate rule [C_methane;O2b] Euclidian distance = 0 Multiplied by reaction path degeneracy 8.0 @@ -380,7 +380,7 @@ comment = 'Exact match found for rate rule [H2;O2b]\nEuclidian distance = 0\nMultiplied by reaction path degeneracy 4.0\nfamily: H_Abstraction', ), longDesc = -u""" +""" Exact match found for rate rule [H2;O2b] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 diff --git a/rmgpy/test_data/testing_database/kinetics/libraries/lib_net/reactions.py b/rmgpy/test_data/testing_database/kinetics/libraries/lib_net/reactions.py index 558e992877d..3a74b65d08c 100644 --- a/rmgpy/test_data/testing_database/kinetics/libraries/lib_net/reactions.py +++ b/rmgpy/test_data/testing_database/kinetics/libraries/lib_net/reactions.py @@ -2,8 +2,8 @@ # encoding: utf-8 name = "lib_net" -shortDesc = u"" -longDesc = u""" +shortDesc = "" +longDesc = """ This is a fake library for testing PDep networks exploration of library reactions """ @@ -69,7 +69,7 @@ Arrhenius(A=(2.3e+07, 'cm^3/(mol*s)'), n=1.35, Ea=(974, 'cal/mol'), T0=(1, 'K')), ], ), - shortDesc = u"""The chemkin file reaction is CO + OH <=> CO2 + H""", + shortDesc = """The chemkin file reaction is CO + OH <=> CO2 + H""", ) entry( diff --git a/rmgpy/test_data/testing_database/solvation/groups/abraham.py b/rmgpy/test_data/testing_database/solvation/groups/abraham.py index 32a537c5099..3c175b70705 100644 --- a/rmgpy/test_data/testing_database/solvation/groups/abraham.py +++ b/rmgpy/test_data/testing_database/solvation/groups/abraham.py @@ -2,8 +2,8 @@ # encoding: utf-8 name = "Abraham Solute Descriptors" -shortDesc = u"" -longDesc = u""" +shortDesc = "" +longDesc = """ """ entry( @@ -14,9 +14,9 @@ 1 * R u0 """, solute = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -29,9 +29,9 @@ 1 * C u0 """, solute = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -50,9 +50,9 @@ L = 0.744, A = 0, ), - shortDesc = u"""Platts' fragment 8 fused aromatic""", + shortDesc = """Platts' fragment 8 fused aromatic""", longDesc = -u""" +""" """, ) @@ -65,9 +65,9 @@ 1 * [O2s,O2d] u0 """, solute = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -80,9 +80,9 @@ 1 * O2s u0 """, solute = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -102,9 +102,9 @@ L = 0.672, A = 0, ), - shortDesc = u"""Platts fragment 26 -OH""", + shortDesc = """Platts fragment 26 -OH""", longDesc = -u""" +""" """, ) @@ -117,9 +117,9 @@ 1 * N u0 """, solute = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -132,9 +132,9 @@ 1 * N3s u0 """, solute = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -156,9 +156,9 @@ L = 0.278, A = 0.0, ), - shortDesc = u"""Platts fragment 23 -NO2""", + shortDesc = """Platts fragment 23 -NO2""", longDesc = -u""" +""" """, ) @@ -177,9 +177,9 @@ L = 0.554, A = 0, ), - shortDesc = u"""Platts fragment 36 (any other sulfur)""", + shortDesc = """Platts fragment 36 (any other sulfur)""", longDesc = -u""" +""" """, ) diff --git a/rmgpy/test_data/testing_database/solvation/groups/nonacentered.py b/rmgpy/test_data/testing_database/solvation/groups/nonacentered.py index 893fa6c3607..8633ad88383 100644 --- a/rmgpy/test_data/testing_database/solvation/groups/nonacentered.py +++ b/rmgpy/test_data/testing_database/solvation/groups/nonacentered.py @@ -2,8 +2,8 @@ # encoding: utf-8 name = "Non Atom Centered Platts Groups" -shortDesc = u"" -longDesc = u""" +shortDesc = "" +longDesc = """ """ entry( @@ -14,9 +14,9 @@ 1 * R u0 """, solute = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -29,9 +29,9 @@ 1 * CO u0 """, solute = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -54,9 +54,9 @@ L = -0.39, A = 0, ), - shortDesc = u"""Platts fragment 43 non-cyclic ester""", + shortDesc = """Platts fragment 43 non-cyclic ester""", longDesc = -u""" +""" """, ) @@ -84,9 +84,9 @@ L = 0.05, A = 0, ), - shortDesc = u"""Platts fragment 68 1,2 diol""", + shortDesc = """Platts fragment 68 1,2 diol""", longDesc = -u""" +""" """, ) @@ -108,9 +108,9 @@ L = -0.145, A = 0, ), - shortDesc = u"""Platts fragment 79 benzyl alcohol""", + shortDesc = """Platts fragment 79 benzyl alcohol""", longDesc = -u""" +""" """, ) @@ -131,9 +131,9 @@ L = 0, A = 0.345, ), - shortDesc = u"""-OH (connected to aliphatic) correction for A""", + shortDesc = """-OH (connected to aliphatic) correction for A""", longDesc = -u""" +""" """, ) @@ -154,9 +154,9 @@ L = 0, A = 0.543, ), - shortDesc = u"""phenol correction for A""", + shortDesc = """phenol correction for A""", longDesc = -u""" +""" """, ) @@ -172,9 +172,9 @@ L = -0.001, A = 0, ), - shortDesc = u"""Correction for an Oss group in a ring""", + shortDesc = """Correction for an Oss group in a ring""", longDesc = -u""" +""" """, ) @@ -201,9 +201,9 @@ L = 0.0, A = 0.247, ), - shortDesc = u"""aniline correction for A (fragment 4)""", + shortDesc = """aniline correction for A (fragment 4)""", longDesc = -u""" +""" """, ) @@ -226,9 +226,9 @@ L = 0.0, A = 0.275, ), - shortDesc = u"""primary amide correction for A (fragment 10)""", + shortDesc = """primary amide correction for A (fragment 10)""", longDesc = -u""" +""" """, ) @@ -251,9 +251,9 @@ L = 0.0, A = 0.281, ), - shortDesc = u"""secondary amide correction for A (fragment 11)""", + shortDesc = """secondary amide correction for A (fragment 11)""", longDesc = -u""" +""" """, ) @@ -276,9 +276,9 @@ L = 0.0, A = -0.091, ), - shortDesc = u"""aromatic amide correction for A (fragment 12)""", + shortDesc = """aromatic amide correction for A (fragment 12)""", longDesc = -u""" +""" """, ) @@ -302,9 +302,9 @@ L = 0.0, A = -0.0825, ), - shortDesc = u"""urea correction for A (fragment 14)""", + shortDesc = """urea correction for A (fragment 14)""", longDesc = -u""" +""" """, ) @@ -329,9 +329,9 @@ L = 0.0, A = -0.119, ), - shortDesc = u"""urea correction for A (fragment 15)""", + shortDesc = """urea correction for A (fragment 15)""", longDesc = -u""" +""" """, ) @@ -358,9 +358,9 @@ L = 0.0, A = 0.17, ), - shortDesc = u"""guanidine correction for A (fragment 17)""", + shortDesc = """guanidine correction for A (fragment 17)""", longDesc = -u""" +""" """, ) diff --git a/rmgpy/test_data/testing_database/solvation/groups/radical.py b/rmgpy/test_data/testing_database/solvation/groups/radical.py index c6323accdce..2f2bf550ee9 100644 --- a/rmgpy/test_data/testing_database/solvation/groups/radical.py +++ b/rmgpy/test_data/testing_database/solvation/groups/radical.py @@ -2,8 +2,8 @@ # encoding: utf-8 name = "Radical Groups" -shortDesc = u"Radical corrections to A" -longDesc = u""" +shortDesc = "Radical corrections to A" +longDesc = """ H-bonding parameter A should be modified for when we saturate radical molecules with hydrogens and look up the saturated structure. @@ -16,9 +16,9 @@ 1 * R u1 """, solute = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -31,9 +31,9 @@ 1 * O u1 p2 """, solute = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -53,9 +53,9 @@ L = 0.0, A = -0.345, ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -74,9 +74,9 @@ L = 0.0, A = -0.087, ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -102,9 +102,9 @@ L = 0.0, A = -0.17 ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) diff --git a/rmgpy/test_data/testing_database/solvation/libraries/solute.py b/rmgpy/test_data/testing_database/solvation/libraries/solute.py index 07787e014bd..d78c4c10c59 100644 --- a/rmgpy/test_data/testing_database/solvation/libraries/solute.py +++ b/rmgpy/test_data/testing_database/solvation/libraries/solute.py @@ -2,8 +2,8 @@ # encoding: utf-8 name = "Solute Descriptors" -shortDesc = u"" -longDesc = u""" +shortDesc = "" +longDesc = """ From Abraham J. Chem. Soc. 1994 """ entry( @@ -18,9 +18,9 @@ A = 0, V = 0.2495, ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -37,9 +37,9 @@ A = 0, V = 0.3904, ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -56,9 +56,9 @@ A = 0, V = 0.5313, ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -75,9 +75,9 @@ A = 0, V = 0.6722, ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, -) \ No newline at end of file +) diff --git a/rmgpy/test_data/testing_database/solvation/libraries/solvent.py b/rmgpy/test_data/testing_database/solvation/libraries/solvent.py index 128d5ce0d12..3c03718600b 100644 --- a/rmgpy/test_data/testing_database/solvation/libraries/solvent.py +++ b/rmgpy/test_data/testing_database/solvation/libraries/solvent.py @@ -2,8 +2,8 @@ # encoding: utf-8 name = "Solvent Descriptors" -shortDesc = u"" -longDesc = u""" +shortDesc = "" +longDesc = """ """ entry( @@ -32,9 +32,9 @@ beta = 0.38, eps = 80.4, ), - shortDesc = u""" """, + shortDesc = """ """, longDesc = -u""" +""" """, ) @@ -65,9 +65,9 @@ beta = 0.45, eps = 10.3, ), - shortDesc = u""" """, + shortDesc = """ """, longDesc = -u""" +""" alpha = 0.328, #primary alcohols beta = 0.45, #primary alcohols, """, @@ -99,9 +99,9 @@ beta = 0.14, eps = 2.3, ), - shortDesc = u""" """, + shortDesc = """ """, longDesc = -u""" +""" """, ) @@ -132,9 +132,9 @@ beta = 0, eps = 2.0, ), - shortDesc = u""" """, + shortDesc = """ """, longDesc = -u""" +""" """, ) diff --git a/rmgpy/test_data/testing_database/statmech/depository/depository.py b/rmgpy/test_data/testing_database/statmech/depository/depository.py index 183349a920d..3920a6cce79 100644 --- a/rmgpy/test_data/testing_database/statmech/depository/depository.py +++ b/rmgpy/test_data/testing_database/statmech/depository/depository.py @@ -2,7 +2,7 @@ # encoding: utf-8 name = "Statmech Depository" -shortDesc = u"" -longDesc = u""" +shortDesc = "" +longDesc = """ """ diff --git a/rmgpy/test_data/testing_database/statmech/groups/groups.py b/rmgpy/test_data/testing_database/statmech/groups/groups.py index ca7c26959a6..d1bea809963 100644 --- a/rmgpy/test_data/testing_database/statmech/groups/groups.py +++ b/rmgpy/test_data/testing_database/statmech/groups/groups.py @@ -2,7 +2,7 @@ # encoding: utf-8 name = "Functional Group Values" -shortDesc = u"" -longDesc = u""" +shortDesc = "" +longDesc = """ """ diff --git a/rmgpy/test_data/testing_database/thermo/depository/radical.py b/rmgpy/test_data/testing_database/thermo/depository/radical.py index 39ce96d244a..eba09bb2767 100644 --- a/rmgpy/test_data/testing_database/thermo/depository/radical.py +++ b/rmgpy/test_data/testing_database/thermo/depository/radical.py @@ -2,7 +2,7 @@ # encoding: utf-8 name = "Radical Molecules" -shortDesc = u"" -longDesc = u""" +shortDesc = "" +longDesc = """ """ diff --git a/rmgpy/test_data/testing_database/thermo/depository/stable.py b/rmgpy/test_data/testing_database/thermo/depository/stable.py index 7e9966bb955..59ca1c33df2 100644 --- a/rmgpy/test_data/testing_database/thermo/depository/stable.py +++ b/rmgpy/test_data/testing_database/thermo/depository/stable.py @@ -2,7 +2,7 @@ # encoding: utf-8 name = "Stable Molecules" -shortDesc = u"" -longDesc = u""" +shortDesc = "" +longDesc = """ """ diff --git a/rmgpy/test_data/testing_database/thermo/groups/adsorptionPt.py b/rmgpy/test_data/testing_database/thermo/groups/adsorptionPt.py index df60255c13e..66740126d87 100755 --- a/rmgpy/test_data/testing_database/thermo/groups/adsorptionPt.py +++ b/rmgpy/test_data/testing_database/thermo/groups/adsorptionPt.py @@ -2,8 +2,8 @@ # encoding: utf-8 name = "Surface Adsorption Corrections" -shortDesc = u"" -longDesc = u""" +shortDesc = "" +longDesc = """ Changes due to adsorbing on a surface. Here, Pt(111) Note: "-h" means "horizontal". @@ -18,8 +18,8 @@ 2 X u0 """, thermo=None, - shortDesc=u"""Anything adsorbed anyhow.""", - longDesc=u""" + shortDesc="""Anything adsorbed anyhow.""", + longDesc=""" R x *********** @@ -41,8 +41,8 @@ H298=(-86.29, 'kcal/mol'), S298=(-26.39, 'cal/(mol*K)'), ), - shortDesc=u"""Came from H single-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from H single-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. R | @@ -65,8 +65,8 @@ H298=(-1.22, 'kcal/mol'), S298=(-7.73, 'cal/(mol*K)'), ), - shortDesc=u"""Came from H2 vdW-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from H2 vdW-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. R-R : @@ -90,8 +90,8 @@ H298=(-4.85, 'kcal/mol'), S298=(-22.53, 'cal/(mol*K)'), ), - shortDesc=u"""Came from H2O vdW-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from H2O vdW-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. RO-R : @@ -114,8 +114,8 @@ H298=(-46.18, 'kcal/mol'), S298=(-33.89, 'cal/(mol*K)'), ), - shortDesc=u"""Came from OH single-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from OH single-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. R | @@ -142,8 +142,8 @@ H298=(-6.72, 'kcal/mol'), S298=(-26.31, 'cal/(mol*K)'), ), - shortDesc=u"""Came from HO-OH vdW-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from HO-OH vdW-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. RO-OR : @@ -167,8 +167,8 @@ H298=(-8.59, 'kcal/mol'), S298=(-40.49, 'cal/(mol*K)'), ), - shortDesc=u"""Came from O2 bidentate, twice single-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from O2 bidentate, twice single-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. O--O | | @@ -192,8 +192,8 @@ H298=(-17.47, 'kcal/mol'), S298=(-31.56, 'cal/(mol*K)'), ), - shortDesc=u"""Came from OOH single-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from OOH single-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. OR | @@ -217,8 +217,8 @@ H298=(-99.97, 'kcal/mol'), S298=(-30.95, 'cal/(mol*K)'), ), - shortDesc=u"""Came from O double-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from O double-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. O || @@ -243,8 +243,8 @@ H298=(-16.75, 'kcal/mol'), S298=(-33.37, 'cal/(mol*K)'), ), - shortDesc=u"""Came from O-NH2 single-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from O-NH2 single-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. NR2 | @@ -272,8 +272,8 @@ H298=(-32.28, 'kcal/mol'), S298=(-34.6, 'cal/(mol*K)'), ), - shortDesc=u"""Came from O-CH3 single-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from O-CH3 single-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. CR3 | @@ -300,8 +300,8 @@ H298=(-16.11, 'kcal/mol'), S298=(-32.0, 'cal/(mol*K)'), ), - shortDesc=u"""Came from NH3 vdW-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from NH3 vdW-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. R2N-R : @@ -325,8 +325,8 @@ H298=(-48.33, 'kcal/mol'), S298=(-47.88, 'cal/(mol*K)'), ), - shortDesc=u"""Came from NH2 single-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from NH2 single-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. NR2 | @@ -349,8 +349,8 @@ H298=(-80.92, 'kcal/mol'), S298=(-40.72, 'cal/(mol*K)'), ), - shortDesc=u"""Came from NH double-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from NH double-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. *********** """ ) @@ -369,8 +369,8 @@ H298=(-147.51, 'kcal/mol'), S298=(-32.92, 'cal/(mol*K)'), ), - shortDesc=u"""Came from N triple-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from N triple-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. N ||| @@ -396,8 +396,8 @@ H298=(-15.69, 'kcal/mol'), S298=(-32.2, 'cal/(mol*K)'), ), - shortDesc=u"""Came from H2N-OH vdW-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from H2N-OH vdW-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. R2N-OR : @@ -421,8 +421,8 @@ H298=(-30.08, 'kcal/mol'), S298=(-32.78, 'cal/(mol*K)'), ), - shortDesc=u"""Came from HN-O vdW-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from HN-O vdW-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. RN=O : @@ -447,8 +447,8 @@ H298=(-32.32, 'kcal/mol'), S298=(-45.51, 'cal/(mol*K)'), ), - shortDesc=u"""Came from HN-OH single-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from HN-OH single-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. R-N-OR | @@ -471,8 +471,8 @@ H298=(-37.18, 'kcal/mol'), S298=(-40.63, 'cal/(mol*K)'), ), - shortDesc=u"""Came from NO single-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from NO single-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. O || @@ -498,8 +498,8 @@ H298=(-32.66, 'kcal/mol'), S298=(-29.32, 'cal/(mol*K)'), ), - shortDesc=u"""Came from NO-h bidentate, double- and single-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from NO-h bidentate, double- and single-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. N--O || | @@ -523,8 +523,8 @@ H298=(-75.72, 'kcal/mol'), S298=(-44.7, 'cal/(mol*K)'), ), - shortDesc=u"""Came from NOH double-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from NOH double-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. OR | @@ -553,8 +553,8 @@ H298=(-23.19, 'kcal/mol'), S298=(-31.95, 'cal/(mol*K)'), ), - shortDesc=u"""Came from H2N-NH2 vdW-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from H2N-NH2 vdW-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. R2N-NR2 : @@ -579,8 +579,8 @@ H298=(-20.58, 'kcal/mol'), S298=(-42.07, 'cal/(mol*K)'), ), - shortDesc=u"""Came from HN-NH vdW-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from HN-NH vdW-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. RN=NR : @@ -604,8 +604,8 @@ H298=(-2.39, 'kcal/mol'), S298=(-13.89, 'cal/(mol*K)'), ), - shortDesc=u"""Came from NN bidentate, twice single-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from NN bidentate, twice single-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. N==N | | @@ -631,8 +631,8 @@ H298=(-29.97, 'kcal/mol'), S298=(-45.43, 'cal/(mol*K)'), ), - shortDesc=u"""Came from HN-NH2 single-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from HN-NH2 single-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. R-N-NR2 | @@ -656,8 +656,8 @@ H298=(-25.14, 'kcal/mol'), S298=(-43.45, 'cal/(mol*K)'), ), - shortDesc=u"""Came from N-NH single-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from N-NH single-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. NR || @@ -684,8 +684,8 @@ H298=(-47.66, 'kcal/mol'), S298=(-43.17, 'cal/(mol*K)'), ), - shortDesc=u"""Came from N-NH2 double-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from N-NH2 double-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. NR2 | @@ -713,8 +713,8 @@ H298=(-23.37, 'kcal/mol'), S298=(-43.91, 'cal/(mol*K)'), ), - shortDesc=u"""Came from HN-NH-h bidentate, twice single-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from HN-NH-h bidentate, twice single-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. RN--NR | | @@ -741,8 +741,8 @@ H298=(-43.5, 'kcal/mol'), S298=(-46.63, 'cal/(mol*K)'), ), - shortDesc=u"""Came from HN-CH3 single-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from HN-CH3 single-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. R-N-CR3 | @@ -767,8 +767,8 @@ H298=(-39.07, 'kcal/mol'), S298=(-44.16, 'cal/(mol*K)'), ), - shortDesc=u"""Came from N-CH2 single-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from N-CH2 single-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. CR2 || @@ -796,8 +796,8 @@ H298=(-71.1, 'kcal/mol'), S298=(-47.17, 'cal/(mol*K)'), ), - shortDesc=u"""Came from N-CH3 double-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from N-CH3 double-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. CR3 | @@ -823,8 +823,8 @@ H298=(-16.1, 'kcal/mol'), S298=(-33.93, 'cal/(mol*K)'), ), - shortDesc=u"""Came from ON-O single-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from ON-O single-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. O-N=O | @@ -846,8 +846,8 @@ H298=(-156.9, 'kcal/mol'), S298=(-31.82, 'cal/(mol*K)'), ), - shortDesc=u"""Came from C quadruple-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from C quadruple-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. C |||| @@ -871,8 +871,8 @@ H298=(-137.31, 'kcal/mol'), S298=(-41.99, 'cal/(mol*K)'), ), - shortDesc=u"""Came from C-C bidentate, twice double-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from C-C bidentate, twice double-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. C--C | | @@ -897,8 +897,8 @@ H298=(-93.15, 'kcal/mol'), S298=(-48.06, 'cal/(mol*K)'), ), - shortDesc=u"""Came from C-CH2 double-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from C-CH2 double-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. CR2 || @@ -926,8 +926,8 @@ H298=(-129.74, 'kcal/mol'), S298=(-45.92, 'cal/(mol*K)'), ), - shortDesc=u"""Came from C-CH3 triple-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from C-CH3 triple-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. CR3 | @@ -952,8 +952,8 @@ H298=(-145.5, 'kcal/mol'), S298=(-40.0, 'cal/(mol*K)'), ), - shortDesc=u"""Came from CH triple-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from CH triple-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. R | @@ -981,8 +981,8 @@ H298=(-47.33, 'kcal/mol'), S298=(-31.36, 'cal/(mol*K)'), ), - shortDesc=u"""Came from CH-CH bidentate, twice double-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from CH-CH bidentate, twice double-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. R-C--C-R || || @@ -1006,8 +1006,8 @@ H298=(-85.5, 'kcal/mol'), S298=(-42.7, 'cal/(mol*K)'), ), - shortDesc=u"""Came from CH2 double-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from CH2 double-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. R-C-R || @@ -1035,8 +1035,8 @@ H298=(-22.63, 'kcal/mol'), S298=(-41.46, 'cal/(mol*K)'), ), - shortDesc=u"""Came from CH2-CH2 bidentate, twice single-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from CH2-CH2 bidentate, twice single-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. R2C--CR2 | | @@ -1061,8 +1061,8 @@ H298=(-41.63, 'kcal/mol'), S298=(-32.73, 'cal/(mol*K)'), ), - shortDesc=u"""Came from CH3 single-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from CH3 single-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. CR3 | @@ -1091,8 +1091,8 @@ H298=(-4.64, 'kcal/mol'), S298=(-15.11, 'cal/(mol*K)'), ), - shortDesc=u"""Came from CH3-CH3 vdW-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from CH3-CH3 vdW-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. R3C-CR3 : @@ -1118,8 +1118,8 @@ H298=(-2.4, 'kcal/mol'), S298=(-6.92, 'cal/(mol*K)'), ), - shortDesc=u"""Came from CH4 vdW-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from CH4 vdW-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. R3C-R : @@ -1143,8 +1143,8 @@ H298=(-77.01, 'kcal/mol'), S298=(-34.98, 'cal/(mol*K)'), ), - shortDesc=u"""Came from CN bidentate, double- and single-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from CN bidentate, double- and single-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. C==N || | @@ -1168,8 +1168,8 @@ H298=(-40.56, 'kcal/mol'), S298=(-30.68, 'cal/(mol*K)'), ), - shortDesc=u"""Came from CNH double-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from CNH double-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. NR || @@ -1196,8 +1196,8 @@ H298=(-94.24, 'kcal/mol'), S298=(-49.82, 'cal/(mol*K)'), ), - shortDesc=u"""Came from CNH2 triple-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from CNH2 triple-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. NR2 | @@ -1222,8 +1222,8 @@ H298=(-34.7, 'kcal/mol'), S298=(-38.09, 'cal/(mol*K)'), ), - shortDesc=u"""Came from CO-f double-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from CO-f double-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. O || @@ -1249,8 +1249,8 @@ H298=(-99.0, 'kcal/mol'), S298=(-43.75, 'cal/(mol*K)'), ), - shortDesc=u"""Came from COH triple-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from COH triple-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. OR | @@ -1279,8 +1279,8 @@ H298=(-65.6, 'kcal/mol'), S298=(-53.04, 'cal/(mol*K)'), ), - shortDesc=u"""Came from H2C-CH bidentate, single- and double-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from H2C-CH bidentate, single- and double-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. R2C--CR | || @@ -1308,8 +1308,8 @@ H298=(-41.42, 'kcal/mol'), S298=(-38.35, 'cal/(mol*K)'), ), - shortDesc=u"""Came from H2C-CH3 single-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from H2C-CH3 single-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. R | @@ -1337,8 +1337,8 @@ H298=(-5.98, 'kcal/mol'), S298=(-33.14, 'cal/(mol*K)'), ), - shortDesc=u"""Came from H2C-NH vdW-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from H2C-NH vdW-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. R2C=NR : @@ -1365,8 +1365,8 @@ H298=(-46.51, 'kcal/mol'), S298=(-35.43, 'cal/(mol*K)'), ), - shortDesc=u"""Came from H2C-NH2 single-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from H2C-NH2 single-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. R | @@ -1393,8 +1393,8 @@ H298=(-5.18, 'kcal/mol'), S298=(-34.64, 'cal/(mol*K)'), ), - shortDesc=u"""Came from H2C-O vdW-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from H2C-O vdW-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. R2C=O : @@ -1420,8 +1420,8 @@ H298=(-44.42, 'kcal/mol'), S298=(-35.7, 'cal/(mol*K)'), ), - shortDesc=u"""Came from H2C-OH single-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from H2C-OH single-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. R | @@ -1451,8 +1451,8 @@ H298=(-20.93, 'kcal/mol'), S298=(-33.73, 'cal/(mol*K)'), ), - shortDesc=u"""Came from H3C-NH2 vdW-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from H3C-NH2 vdW-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. R3C-NR2 : @@ -1479,8 +1479,8 @@ H298=(-7.47, 'kcal/mol'), S298=(-28.83, 'cal/(mol*K)'), ), - shortDesc=u"""Came from H3C-OH vdW-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from H3C-OH vdW-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. R3C-OR : @@ -1505,8 +1505,8 @@ H298=(-95.45, 'kcal/mol'), S298=(-42.29, 'cal/(mol*K)'), ), - shortDesc=u"""Came from HC-C bidentate, single- and double-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from HC-C bidentate, single- and double-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. RC--C | || @@ -1532,8 +1532,8 @@ H298=(-65.44, 'kcal/mol'), S298=(-48.91, 'cal/(mol*K)'), ), - shortDesc=u"""Came from HC-CH2 single-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from HC-CH2 single-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. CR2 || @@ -1562,8 +1562,8 @@ H298=(-83.24, 'kcal/mol'), S298=(-44.11, 'cal/(mol*K)'), ), - shortDesc=u"""Came from HC-CH3 double-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from HC-CH3 double-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. CR3 | @@ -1589,8 +1589,8 @@ H298=(-0.94, 'kcal/mol'), S298=(-22.92, 'cal/(mol*K)'), ), - shortDesc=u"""Came from HCN vdW-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from HCN vdW-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. RC#N : @@ -1615,8 +1615,8 @@ H298=(-15.96, 'kcal/mol'), S298=(-35.76, 'cal/(mol*K)'), ), - shortDesc=u"""Came from HCN-h bidentate, twice double-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from HCN-h bidentate, twice double-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. R | @@ -1643,8 +1643,8 @@ H298=(-51.9, 'kcal/mol'), S298=(-33.8, 'cal/(mol*K)'), ), - shortDesc=u"""Came from HCNH single-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from HCNH single-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. NR || @@ -1672,8 +1672,8 @@ H298=(-58.44, 'kcal/mol'), S298=(-46.17, 'cal/(mol*K)'), ), - shortDesc=u"""Came from HCNH-h bidentate, double- and single-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from HCNH-h bidentate, double- and single-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. RC--NR || | @@ -1699,8 +1699,8 @@ H298=(-62.35, 'kcal/mol'), S298=(-33.34, 'cal/(mol*K)'), ), - shortDesc=u"""Came from HCNH2 double-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from HCNH2 double-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. NR2 | @@ -1726,8 +1726,8 @@ H298=(-51.82, 'kcal/mol'), S298=(-33.46, 'cal/(mol*K)'), ), - shortDesc=u"""Came from HCO single-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from HCO single-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. R | @@ -1754,8 +1754,8 @@ H298=(-44.71, 'kcal/mol'), S298=(-45.92, 'cal/(mol*K)'), ), - shortDesc=u"""Came from HCO-h bidentate, double- and single-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from HCO-h bidentate, double- and single-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. R | @@ -1782,8 +1782,8 @@ H298=(-69.06, 'kcal/mol'), S298=(-33.81, 'cal/(mol*K)'), ), - shortDesc=u"""Came from HCOH double-bonded on Pt(111)""", - longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + shortDesc="""Came from HCOH double-bonded on Pt(111)""", + longDesc="""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. OR | @@ -1801,7 +1801,7 @@ 1 X u0 {2,[S,D,T,Q]} 2 C u0 {1,[S,D,T,Q]} """, - thermo=u'C-*R3', + thermo='C-*R3', ) entry( @@ -1812,7 +1812,7 @@ 1 X u0 {2,[S,D,T,Q]} 2 N u0 {1,[S,D,T,Q]} """, - thermo=u'N-*R2', + thermo='N-*R2', ) entry( @@ -1823,7 +1823,7 @@ 1 X u0 {2,[S,D,T,Q]} 2 O u0 {1,[S,D,T,Q]} """, - thermo=u'O-*R', + thermo='O-*R', ) entry( @@ -1840,7 +1840,7 @@ H298=(-45.38, 'kcal/mol'), S298=(-38.17, 'cal/(mol*K)'), ), - shortDesc=u"""Average of C-*R3, N-*R2 and O-*R thermo. """ + shortDesc="""Average of C-*R3, N-*R2 and O-*R thermo. """ ) entry( @@ -1853,7 +1853,7 @@ 3 C u0 4 C u0 """, - thermo=u'C-*R2C-*R2', + thermo='C-*R2C-*R2', ) entry( @@ -1866,7 +1866,7 @@ 3 C u0 4 N u0 """, - thermo=u'C=*RN-*R', + thermo='C=*RN-*R', ) entry( @@ -1879,7 +1879,7 @@ 3 C u0 4 O u0 """, - thermo=u'C=*RO-*R', + thermo='C=*RO-*R', ) entry( @@ -1892,7 +1892,7 @@ 3 N u0 4 N u0 """, - thermo=u'N-*RN-*R', + thermo='N-*RN-*R', ) entry( @@ -1911,7 +1911,7 @@ H298=(-37.29, 'kcal/mol'), S298=(-44.37, 'cal/(mol*K)'), ), - shortDesc=u"""Average of C-*R2C-*R2, C=*RN-*R, C=*RO-* and N-*RN-*R thermo. """ + shortDesc="""Average of C-*R2C-*R2, C=*RN-*R, C=*RO-* and N-*RN-*R thermo. """ ) entry( @@ -1928,7 +1928,7 @@ H298=(-7.79, 'kcal/mol'), S298=(-20.48, 'cal/(mol*K)'), ), - shortDesc=u"""Average of (CR4)*, (NR3)* and (OR2)* thermo. """ + shortDesc="""Average of (CR4)*, (NR3)* and (OR2)* thermo. """ ) entry( @@ -1941,8 +1941,8 @@ 3 N u0 p1 c0 {1,[S,D]} {4,[S,D]} 4 O u0 p2 c0 {2,[S,D]} {3,[S,D]} """, - thermo=u'N=*O-*', - longDesc=u"""Is there really any way to do N*O* besides N=*O-* ?""" + thermo='N=*O-*', + longDesc="""Is there really any way to do N*O* besides N=*O-* ?""" ) entry( @@ -1955,8 +1955,8 @@ 3 O u0 p2 c0 {1,S} {4,S} 4 O u0 p2 c0 {2,S} {3,S} """, - thermo=u'O-*O-*', - longDesc=u"""Is there really any way to do O*O* besides O-*O-* ?""" + thermo='O-*O-*', + longDesc="""Is there really any way to do O*O* besides O-*O-* ?""" ) entry( @@ -1968,7 +1968,7 @@ 2 N u0 {1,T} {3,[S,D]} 3 R u0 {2,[S,D]} """, - thermo=u'N*' + thermo='N*' ) entry( @@ -1982,8 +1982,8 @@ 4 R u0 {2,S} 5 R u0 {2,S} """, - thermo=u'(CR2NR)*', - longDesc=u"""Perhaps should be an average?""" + thermo='(CR2NR)*', + longDesc="""Perhaps should be an average?""" ) entry( @@ -1996,7 +1996,7 @@ 3 R u0 {2,[S,D,T]} 4 R u0 {2,[S,D,T]} """, - thermo=u'(CRN)*' + thermo='(CRN)*' ) entry( @@ -2010,8 +2010,8 @@ 4 R u0 p0 c0 {2,S} 5 R u0 p0 c0 {2,S} """, - thermo=u'(NR3)*', - longDesc=u"""Do we have data for this?""" + thermo='(NR3)*', + longDesc="""Do we have data for this?""" ) entry( @@ -2024,8 +2024,8 @@ 3 R u0 {2,D} 4 R u0 {2,S} """, - thermo=u'(NRO)*', - longDesc=u"""Parent of (RN=O)* and (RN=NR)*. Should it be an average?""" + thermo='(NRO)*', + longDesc="""Parent of (RN=O)* and (RN=NR)*. Should it be an average?""" ) tree( diff --git a/rmgpy/test_data/testing_database/thermo/groups/gauche.py b/rmgpy/test_data/testing_database/thermo/groups/gauche.py index 666f60f4b9c..87edf40f9e4 100644 --- a/rmgpy/test_data/testing_database/thermo/groups/gauche.py +++ b/rmgpy/test_data/testing_database/thermo/groups/gauche.py @@ -2,8 +2,8 @@ # encoding: utf-8 name = "Gauche Interaction Corrections" -shortDesc = u"" -longDesc = u""" +shortDesc = "" +longDesc = """ """ entry( @@ -19,9 +19,9 @@ H298 = (0,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -39,9 +39,9 @@ H298 = (0,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -63,9 +63,9 @@ H298 = (0,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -90,9 +90,9 @@ H298 = (0,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -117,9 +117,9 @@ H298 = (0,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -144,9 +144,9 @@ H298 = (0,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -168,9 +168,9 @@ H298 = (0,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -198,9 +198,9 @@ H298 = (0,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -228,9 +228,9 @@ H298 = (0,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -258,9 +258,9 @@ H298 = (0.4,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -288,9 +288,9 @@ H298 = (0.4,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -318,9 +318,9 @@ H298 = (0.8,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -348,9 +348,9 @@ H298 = (0.8,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -378,9 +378,9 @@ H298 = (0.8,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -408,9 +408,9 @@ H298 = (1.2,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -438,9 +438,9 @@ H298 = (1.6,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -462,9 +462,9 @@ H298 = (0,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -495,9 +495,9 @@ H298 = (0.4,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -528,9 +528,9 @@ H298 = (0.8,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -561,9 +561,9 @@ H298 = (1.2,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -594,9 +594,9 @@ H298 = (0.8,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -627,9 +627,9 @@ H298 = (1.2,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -660,9 +660,9 @@ H298 = (1.6,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -693,9 +693,9 @@ H298 = (2.4,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -726,9 +726,9 @@ H298 = (2.8,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -759,9 +759,9 @@ H298 = (3.2,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -792,9 +792,9 @@ H298 = (1.6,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -825,9 +825,9 @@ H298 = (2,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -858,9 +858,9 @@ H298 = (2.4,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -891,9 +891,9 @@ H298 = (2.4,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -924,9 +924,9 @@ H298 = (2.8,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -957,9 +957,9 @@ H298 = (4,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -990,9 +990,9 @@ H298 = (3.2,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -1023,9 +1023,9 @@ H298 = (3.6,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -1056,9 +1056,9 @@ H298 = (4,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -1089,9 +1089,9 @@ H298 = (4.8,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -1113,9 +1113,9 @@ H298 = (0,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -1149,9 +1149,9 @@ H298 = (0.8,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -1185,9 +1185,9 @@ H298 = (1.6,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -1221,9 +1221,9 @@ H298 = (2.4,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -1257,9 +1257,9 @@ H298 = (3.2,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -1293,9 +1293,9 @@ H298 = (1.6,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -1329,9 +1329,9 @@ H298 = (2.4,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -1365,9 +1365,9 @@ H298 = (3.2,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -1401,9 +1401,9 @@ H298 = (4,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -1437,9 +1437,9 @@ H298 = (3.2,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -1473,9 +1473,9 @@ H298 = (4,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -1509,9 +1509,9 @@ H298 = (4.8,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -1545,9 +1545,9 @@ H298 = (4.8,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -1581,9 +1581,9 @@ H298 = (5.6,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -1617,9 +1617,9 @@ H298 = (6.4,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -1653,9 +1653,9 @@ H298 = (2.4,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -1689,9 +1689,9 @@ H298 = (3.2,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -1725,9 +1725,9 @@ H298 = (4,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -1761,9 +1761,9 @@ H298 = (4.8,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -1797,9 +1797,9 @@ H298 = (4,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -1833,9 +1833,9 @@ H298 = (4.8,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -1869,9 +1869,9 @@ H298 = (5.6,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -1905,9 +1905,9 @@ H298 = (5.6,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -1941,9 +1941,9 @@ H298 = (6.4,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -1977,9 +1977,9 @@ H298 = (7.2,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -2013,9 +2013,9 @@ H298 = (4.8,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -2049,9 +2049,9 @@ H298 = (5.6,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -2085,9 +2085,9 @@ H298 = (6.4,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -2121,9 +2121,9 @@ H298 = (6.4,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -2157,9 +2157,9 @@ H298 = (7.2,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -2193,9 +2193,9 @@ H298 = (8,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -2229,9 +2229,9 @@ H298 = (7.2,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -2265,9 +2265,9 @@ H298 = (8,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -2301,9 +2301,9 @@ H298 = (8.8,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -2337,9 +2337,9 @@ H298 = (9.6,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -2357,9 +2357,9 @@ H298 = (0,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -2379,9 +2379,9 @@ H298 = (0,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -2404,9 +2404,9 @@ H298 = (0,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -2429,9 +2429,9 @@ H298 = (0,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -2454,9 +2454,9 @@ H298 = (0,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -2476,9 +2476,9 @@ H298 = (0,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -2504,9 +2504,9 @@ H298 = (0,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -2532,9 +2532,9 @@ H298 = (0,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -2560,9 +2560,9 @@ H298 = (0.5,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -2588,9 +2588,9 @@ H298 = (0.5,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -2616,9 +2616,9 @@ H298 = (1,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -2644,9 +2644,9 @@ H298 = (1,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -2672,9 +2672,9 @@ H298 = (1,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -2700,9 +2700,9 @@ H298 = (1.5,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -2728,9 +2728,9 @@ H298 = (2,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -2751,9 +2751,9 @@ H298 = (0,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -2780,9 +2780,9 @@ H298 = (0,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -2809,9 +2809,9 @@ H298 = (0,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -2838,9 +2838,9 @@ H298 = (1,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -2867,9 +2867,9 @@ H298 = (1,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -2896,9 +2896,9 @@ H298 = (2,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -2925,9 +2925,9 @@ H298 = (1,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -2954,9 +2954,9 @@ H298 = (1,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -2983,9 +2983,9 @@ H298 = (2,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -3012,9 +3012,9 @@ H298 = (2,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -3032,9 +3032,9 @@ H298 = (0,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -3054,9 +3054,9 @@ H298 = (0,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -3076,9 +3076,9 @@ H298 = (0,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -3101,9 +3101,9 @@ H298 = (-0.97,'kcal/mol'), S298 = (-1.01,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -3123,9 +3123,9 @@ H298 = (0,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) diff --git a/rmgpy/test_data/testing_database/thermo/groups/group.py b/rmgpy/test_data/testing_database/thermo/groups/group.py index d12137748bd..1e05c6a7040 100644 --- a/rmgpy/test_data/testing_database/thermo/groups/group.py +++ b/rmgpy/test_data/testing_database/thermo/groups/group.py @@ -2,8 +2,8 @@ # encoding: utf-8 name = "Functional Group Additivity Values" -shortDesc = u"" -longDesc = u""" +shortDesc = "" +longDesc = """ """ entry( @@ -14,9 +14,9 @@ 1 * R u0 """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -28,10 +28,10 @@ """ 1 * C u0 """, - thermo = u'Cs-CsCsCsCs', - shortDesc = u"""""", + thermo = 'Cs-CsCsCsCs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -43,10 +43,10 @@ """ 1 * Cbf u0 """, - thermo = u'Cbf-CbCbCbf', - shortDesc = u"""""", + thermo = 'Cbf-CbCbCbf', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -67,9 +67,9 @@ H298 = (4.8,'kcal/mol','+|-',0.17), S298 = (-5,'cal/(mol*K)','+|-',0.1), ), - shortDesc = u"""Cbf-CbfCbCb STEIN and FAHR; J. PHYS. CHEM. 1985, 89, 17, 3714""", + shortDesc = """Cbf-CbfCbCb STEIN and FAHR; J. PHYS. CHEM. 1985, 89, 17, 3714""", longDesc = -u""" +""" """, ) @@ -90,9 +90,9 @@ H298 = (3.7,'kcal/mol','+|-',0.3), S298 = (-5,'cal/(mol*K)','+|-',0.15), ), - shortDesc = u"""Cbf-CbfCbfCb STEIN and FAHR; J. PHYS. CHEM. 1985, 89, 17, 3714""", + shortDesc = """Cbf-CbfCbfCb STEIN and FAHR; J. PHYS. CHEM. 1985, 89, 17, 3714""", longDesc = -u""" +""" """, ) @@ -125,9 +125,9 @@ H298 = (1.5,'kcal/mol','+|-',0.3), S298 = (1.8,'cal/(mol*K)','+|-',0.15), ), - shortDesc = u"""Cbf-CbfCbfCbf STEIN and FAHR; J. PHYS. CHEM. 1985, 89, 17, 3714""", + shortDesc = """Cbf-CbfCbfCbf STEIN and FAHR; J. PHYS. CHEM. 1985, 89, 17, 3714""", longDesc = -u""" +""" The smallest PAH that can have Cbf-CbfCbfCbf is pyrene. Currently the database is restricted that any group with more three Cbf atoms must have all benzene rings explicitly written out. Previously, this node would also match one carbon on Benzo[c]phenanthrene and does not now. @@ -142,10 +142,10 @@ """ 1 * Cb u0 """, - thermo = u'Cb-Cs', - shortDesc = u"""""", + thermo = 'Cb-Cs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -164,9 +164,9 @@ H298 = (3.3,'kcal/mol','+|-',0.11), S298 = (11.53,'cal/(mol*K)','+|-',0.12), ), - shortDesc = u"""Cb-H BENSON""", + shortDesc = """Cb-H BENSON""", longDesc = -u""" +""" """, ) @@ -185,9 +185,9 @@ H298 = (-0.9,'kcal/mol','+|-',0.16), S298 = (-10.2,'cal/(mol*K)','+|-',0.1), ), - shortDesc = u"""Cb-O BENSON Cp1500=3D Cp1000*(Cp1500/Cp1000: Cb/Cd)""", + shortDesc = """Cb-O BENSON Cp1500=3D Cp1000*(Cp1500/Cp1000: Cb/Cd)""", longDesc = -u""" +""" """, ) @@ -206,9 +206,9 @@ H298 = (5.83,'kcal/mol'), S298 = (-7.94,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", + shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = -u""" +""" """, ) @@ -221,10 +221,10 @@ 1 * Cb u0 {2,S} 2 C u0 {1,S} """, - thermo = u'Cb-Cs', - shortDesc = u"""""", + thermo = 'Cb-Cs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -243,9 +243,9 @@ H298 = (5.51,'kcal/mol','+|-',0.13), S298 = (-7.69,'cal/(mol*K)','+|-',0.1), ), - shortDesc = u"""Cb-Cs BENSON""", + shortDesc = """Cb-Cs BENSON""", longDesc = -u""" +""" """, ) @@ -258,10 +258,10 @@ 1 * Cb u0 {2,S} 2 [Cd,CO] u0 {1,S} """, - thermo = u'Cb-(Cds-Cds)', - shortDesc = u"""""", + thermo = 'Cb-(Cds-Cds)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -281,9 +281,9 @@ H298 = (3.69,'kcal/mol','+|-',0.2), S298 = (-7.8,'cal/(mol*K)','+|-',0.1), ), - shortDesc = u"""Enthalpy from Cb-CO, entropies and heat capacities assigned value of Cb-Cd""", + shortDesc = """Enthalpy from Cb-CO, entropies and heat capacities assigned value of Cb-Cd""", longDesc = -u""" +""" """, ) @@ -297,10 +297,10 @@ 2 Cd u0 {1,S} {3,D} 3 C u0 {2,D} """, - thermo = u'Cb-(Cds-Cds)', - shortDesc = u"""""", + thermo = 'Cb-(Cds-Cds)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -320,9 +320,9 @@ H298 = (5.69,'kcal/mol','+|-',0.2), S298 = (-7.8,'cal/(mol*K)','+|-',0.1), ), - shortDesc = u"""Cb-Cd STEIN and FAHR; J. PHYS. CHEM. 1985, 89, 17, 3714""", + shortDesc = """Cb-Cd STEIN and FAHR; J. PHYS. CHEM. 1985, 89, 17, 3714""", longDesc = -u""" +""" """, ) @@ -336,10 +336,10 @@ 2 Cd u0 {1,S} {3,D} 3 Cdd u0 {2,D} """, - thermo = u'Cb-(Cds-Cdd-Cd)', - shortDesc = u"""""", + thermo = 'Cb-(Cds-Cdd-Cd)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -354,10 +354,10 @@ 3 Cdd u0 {2,D} {4,D} 4 O2d u0 {3,D} """, - thermo = u'Cb-(Cds-Cds)', - shortDesc = u"""""", + thermo = 'Cb-(Cds-Cds)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -373,9 +373,9 @@ 4 S2d u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -390,10 +390,10 @@ 3 Cdd u0 {2,D} {4,D} 4 C u0 {3,D} """, - thermo = u'Cb-(Cds-Cds)', - shortDesc = u"""""", + thermo = 'Cb-(Cds-Cds)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -412,9 +412,9 @@ H298 = (5.69,'kcal/mol','+|-',0.3), S298 = (-7.8,'cal/(mol*K)','+|-',0.15), ), - shortDesc = u"""Cb-Ct STEIN and FAHR; J. PHYS. CHEM. 1985, 89, 17, 3714""", + shortDesc = """Cb-Ct STEIN and FAHR; J. PHYS. CHEM. 1985, 89, 17, 3714""", longDesc = -u""" +""" """, ) @@ -434,9 +434,9 @@ H298 = (35.8,'kcal/mol'), S298 = (20.5,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -455,9 +455,9 @@ H298 = (4.96,'kcal/mol','+|-',0.3), S298 = (-8.64,'cal/(mol*K)','+|-',0.15), ), - shortDesc = u"""Cb-Cb BENSON""", + shortDesc = """Cb-Cb BENSON""", longDesc = -u""" +""" """, ) @@ -476,9 +476,9 @@ H298 = (-0.5,'kcal/mol'), S298 = (-9.69,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -498,9 +498,9 @@ H298 = (5.83,'kcal/mol'), S298 = (-7.94,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", + shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = -u""" +""" """, ) @@ -512,10 +512,10 @@ """ 1 * Ct u0 """, - thermo = u'Ct-CtCs', - shortDesc = u"""""", + thermo = 'Ct-CtCs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -530,9 +530,9 @@ 3 N3s u0 {1,S} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -552,9 +552,9 @@ H298 = (0,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -574,9 +574,9 @@ H298 = (26.93,'kcal/mol','+|-',0.05), S298 = (24.7,'cal/(mol*K)','+|-',0.07), ), - shortDesc = u"""Ct-H STEIN and FAHR; J. PHYS. CHEM. 1985, 89, 17, 3714""", + shortDesc = """Ct-H STEIN and FAHR; J. PHYS. CHEM. 1985, 89, 17, 3714""", longDesc = -u""" +""" """, ) @@ -596,9 +596,9 @@ H298 = (31.4,'kcal/mol','+|-',0.27), S298 = (4.91,'cal/(mol*K)','+|-',0.09), ), - shortDesc = u"""Ct-O MELIUS / hc#coh !!!WARNING! Cp1500 value taken as Cp1000""", + shortDesc = """Ct-O MELIUS / hc#coh !!!WARNING! Cp1500 value taken as Cp1000""", longDesc = -u""" +""" """, ) @@ -618,9 +618,9 @@ H298 = (0,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -640,9 +640,9 @@ H298 = (27.63,'kcal/mol'), S298 = (6.32,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", + shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = -u""" +""" """, ) @@ -662,9 +662,9 @@ H298 = (0,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -684,9 +684,9 @@ H298 = (0,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -706,9 +706,9 @@ H298 = (0,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -722,10 +722,10 @@ 2 Ct u0 {1,T} 3 C u0 {1,S} """, - thermo = u'Ct-CtCs', - shortDesc = u"""""", + thermo = 'Ct-CtCs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -745,9 +745,9 @@ H298 = (27.55,'kcal/mol','+|-',0.27), S298 = (6.35,'cal/(mol*K)','+|-',0.09), ), - shortDesc = u"""Ct-Cs STEIN and FAHR; J. PHYS. CHEM. 1985, 89, 17, 3714""", + shortDesc = """Ct-Cs STEIN and FAHR; J. PHYS. CHEM. 1985, 89, 17, 3714""", longDesc = -u""" +""" """, ) @@ -761,10 +761,10 @@ 2 Ct u0 {1,T} 3 [Cd,CO] u0 {1,S} """, - thermo = u'Ct-Ct(Cds-Cds)', - shortDesc = u"""""", + thermo = 'Ct-Ct(Cds-Cds)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -779,10 +779,10 @@ 3 CO u0 {1,S} {4,D} 4 O2d u0 {3,D} """, - thermo = u'Ct-CtCs', - shortDesc = u"""""", + thermo = 'Ct-CtCs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -797,10 +797,10 @@ 3 Cd u0 {1,S} {4,D} 4 C u0 {3,D} """, - thermo = u'Ct-Ct(Cds-Cds)', - shortDesc = u"""""", + thermo = 'Ct-Ct(Cds-Cds)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -821,9 +821,9 @@ H298 = (28.2,'kcal/mol','+|-',0.27), S298 = (6.43,'cal/(mol*K)','+|-',0.09), ), - shortDesc = u"""Ct-Cd STEIN and FAHR; J. PHYS. CHEM. 1985, 89, 17, 3714""", + shortDesc = """Ct-Cd STEIN and FAHR; J. PHYS. CHEM. 1985, 89, 17, 3714""", longDesc = -u""" +""" """, ) @@ -838,10 +838,10 @@ 3 Cd u0 {1,S} {4,D} 4 Cdd u0 {3,D} """, - thermo = u'Ct-Ct(Cds-Cdd-Cd)', - shortDesc = u"""""", + thermo = 'Ct-Ct(Cds-Cdd-Cd)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -857,10 +857,10 @@ 4 Cdd u0 {3,D} {5,D} 5 O2d u0 {4,D} """, - thermo = u'Ct-Ct(Cds-Cds)', - shortDesc = u"""""", + thermo = 'Ct-Ct(Cds-Cds)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -877,9 +877,9 @@ 5 S2d u0 {4,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -895,10 +895,10 @@ 4 Cdd u0 {3,D} {5,D} 5 C u0 {4,D} """, - thermo = u'Ct-Ct(Cds-Cds)', - shortDesc = u"""""", + thermo = 'Ct-Ct(Cds-Cds)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -918,9 +918,9 @@ H298 = (25.6,'kcal/mol','+|-',0.27), S298 = (5.88,'cal/(mol*K)','+|-',0.09), ), - shortDesc = u"""Ct-Ct STEIN and FAHR; J. PHYS. CHEM. 1985, 89, 17, 3714""", + shortDesc = """Ct-Ct STEIN and FAHR; J. PHYS. CHEM. 1985, 89, 17, 3714""", longDesc = -u""" +""" """, ) @@ -941,9 +941,9 @@ H298 = (63.8,'kcal/mol'), S298 = (35.4,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -963,9 +963,9 @@ H298 = (24.67,'kcal/mol','+|-',0.27), S298 = (6.43,'cal/(mol*K)','+|-',0.09), ), - shortDesc = u"""Ct-Cb STEIN and FAHR; J. PHYS. CHEM. 1985, 89, 17, 3714""", + shortDesc = """Ct-Cb STEIN and FAHR; J. PHYS. CHEM. 1985, 89, 17, 3714""", longDesc = -u""" +""" """, ) @@ -986,9 +986,9 @@ H298 = (27.63,'kcal/mol'), S298 = (6.32,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", + shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = -u""" +""" """, ) @@ -1000,10 +1000,10 @@ """ 1 * Cdd u0 """, - thermo = u'Cdd-CdsCds', - shortDesc = u"""""", + thermo = 'Cdd-CdsCds', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -1023,9 +1023,9 @@ H298 = (25.9,'kcal/mol','+|-',1.5), S298 = (19.7,'cal/(mol*K)','+|-',1.4), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -1045,9 +1045,9 @@ H298 = (-94.05,'kcal/mol','+|-',0.03), S298 = (52.46,'cal/(mol*K)','+|-',0.002), ), - shortDesc = u"""CHEMKIN DATABASE: S(group) = S(CO2) + Rln(2)""", + shortDesc = """CHEMKIN DATABASE: S(group) = S(CO2) + Rln(2)""", longDesc = -u""" +""" """, ) @@ -1067,9 +1067,9 @@ H298 = (-35.96,'kcal/mol'), S298 = (55.34,'cal/(mol*K)'), ), - shortDesc = u"""CAC calc 1D-HR""", + shortDesc = """CAC calc 1D-HR""", longDesc = -u""" +""" """, ) @@ -1089,9 +1089,9 @@ H298 = (24.5,'kcal/mol'), S298 = (58.24,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2009""", + shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2009""", longDesc = -u""" +""" """, ) @@ -1105,10 +1105,10 @@ 2 C u0 {1,D} 3 O2d u0 {1,D} """, - thermo = u'Cdd-CdsOd', - shortDesc = u"""""", + thermo = 'Cdd-CdsOd', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -1128,9 +1128,9 @@ H298 = (0,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""O=C*=C< currently treat the adjacent C as Ck""", + shortDesc = """O=C*=C< currently treat the adjacent C as Ck""", longDesc = -u""" +""" """, ) @@ -1144,10 +1144,10 @@ 2 Cdd u0 {1,D} 3 O2d u0 {1,D} """, - thermo = u'Cdd-(Cdd-Cd)O2d', - shortDesc = u"""""", + thermo = 'Cdd-(Cdd-Cd)O2d', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -1162,10 +1162,10 @@ 3 O2d u0 {1,D} 4 O2d u0 {2,D} """, - thermo = u'Cdd-CdsOd', - shortDesc = u"""""", + thermo = 'Cdd-CdsOd', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -1180,10 +1180,10 @@ 3 O2d u0 {1,D} 4 C u0 {2,D} """, - thermo = u'Cdd-CdsOd', - shortDesc = u"""O=C*=C= currently not defined. Assigned same value as Ca""", + thermo = 'Cdd-CdsOd', + shortDesc = """O=C*=C= currently not defined. Assigned same value as Ca""", longDesc = -u""" +""" """, ) @@ -1203,9 +1203,9 @@ H298 = (40.33,'kcal/mol'), S298 = (34.24,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", + shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = -u""" +""" """, ) @@ -1220,9 +1220,9 @@ 3 S2d u0 {1,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -1237,9 +1237,9 @@ 3 S2d u0 {1,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -1255,9 +1255,9 @@ 4 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -1273,9 +1273,9 @@ 4 C u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -1289,10 +1289,10 @@ 2 C u0 {1,D} 3 C u0 {1,D} """, - thermo = u'Cdd-CdsCds', - shortDesc = u"""""", + thermo = 'Cdd-CdsCds', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -1306,10 +1306,10 @@ 2 Cdd u0 {1,D} 3 Cdd u0 {1,D} """, - thermo = u'Cdd-(Cdd-Cd)(Cdd-Cd)', - shortDesc = u"""""", + thermo = 'Cdd-(Cdd-Cd)(Cdd-Cd)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -1325,10 +1325,10 @@ 4 O2d u0 {2,D} 5 O2d u0 {3,D} """, - thermo = u'Cdd-CdsCds', - shortDesc = u"""O=C=C*=C=O, currently not defined. Assigned same value as Ca""", + thermo = 'Cdd-CdsCds', + shortDesc = """O=C=C*=C=O, currently not defined. Assigned same value as Ca""", longDesc = -u""" +""" """, ) @@ -1345,9 +1345,9 @@ 5 S2d u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -1363,10 +1363,10 @@ 4 O2d u0 {2,D} 5 C u0 {3,D} """, - thermo = u'Cdd-(Cdd-O2d)Cds', - shortDesc = u"""O=C=C*=C=C, currently not defined. Assigned same value as Ca""", + thermo = 'Cdd-(Cdd-O2d)Cds', + shortDesc = """O=C=C*=C=C, currently not defined. Assigned same value as Ca""", longDesc = -u""" +""" """, ) @@ -1383,9 +1383,9 @@ 5 C u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -1401,10 +1401,10 @@ 4 C u0 {2,D} 5 C u0 {3,D} """, - thermo = u'Cdd-CdsCds', - shortDesc = u"""C=C=C*=C=C, currently not defined. Assigned same value as Ca""", + thermo = 'Cdd-CdsCds', + shortDesc = """C=C=C*=C=C, currently not defined. Assigned same value as Ca""", longDesc = -u""" +""" """, ) @@ -1418,10 +1418,10 @@ 2 Cdd u0 {1,D} 3 Cd u0 {1,D} """, - thermo = u'Cdd-(Cdd-Cd)(Cdd-Cd)', - shortDesc = u"""""", + thermo = 'Cdd-(Cdd-Cd)(Cdd-Cd)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -1436,10 +1436,10 @@ 3 Cd u0 {1,D} 4 O2d u0 {2,D} """, - thermo = u'Cdd-CdsCds', - shortDesc = u"""O=C=C*=C<, currently not defined. Assigned same value as Ca """, + thermo = 'Cdd-CdsCds', + shortDesc = """O=C=C*=C<, currently not defined. Assigned same value as Ca """, longDesc = -u""" +""" """, ) @@ -1455,9 +1455,9 @@ 4 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -1472,10 +1472,10 @@ 3 Cd u0 {1,D} 4 C u0 {2,D} """, - thermo = u'Cdd-CdsCds', - shortDesc = u"""C=C=C*=C<, currently not defined. Assigned same value as Ca """, + thermo = 'Cdd-CdsCds', + shortDesc = """C=C=C*=C<, currently not defined. Assigned same value as Ca """, longDesc = -u""" +""" """, ) @@ -1495,9 +1495,9 @@ H298 = (34.2,'kcal/mol','+|-',0.2), S298 = (6,'cal/(mol*K)','+|-',0.1), ), - shortDesc = u"""Benson's Ca """, + shortDesc = """Benson's Ca """, longDesc = -u""" +""" """, ) @@ -1509,10 +1509,10 @@ """ 1 * [Cd,CO,CS] u0 """, - thermo = u'Cds-CdsCsCs', - shortDesc = u"""""", + thermo = 'Cds-CdsCsCs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -1533,9 +1533,9 @@ H298 = (-29.6,'kcal/mol'), S298 = (34.93,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -1556,9 +1556,9 @@ H298 = (-32.8,'kcal/mol'), S298 = (16.2,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -1579,9 +1579,9 @@ H298 = (5.7,'kcal/mol','+|-',1.2), S298 = (2,'cal/(mol*K)','+|-',1.1), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -1602,9 +1602,9 @@ H298 = (3.3,'kcal/mol','+|-',1.3), S298 = (21.2,'cal/(mol*K)','+|-',1.2), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -1625,9 +1625,9 @@ H298 = (4.4,'kcal/mol','+|-',1.4), S298 = (40.8,'cal/(mol*K)','+|-',1.3), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -1648,9 +1648,9 @@ H298 = (-25.95,'kcal/mol','+|-',0.11), S298 = (53.68,'cal/(mol*K)','+|-',0.06), ), - shortDesc = u"""CO-HH BENSON !!!WARNING! Cp1500 value taken as Cp1000, S(group) = S(CH2O) + Rln(2)""", + shortDesc = """CO-HH BENSON !!!WARNING! Cp1500 value taken as Cp1000, S(group) = S(CH2O) + Rln(2)""", longDesc = -u""" +""" """, ) @@ -1671,9 +1671,9 @@ H298 = (-211.8,'kJ/mol','+|-',3.42), S298 = (124.04,'J/(mol*K)','+|-',4.68), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -1696,9 +1696,9 @@ H298 = (-9.84,'kcal/mol'), S298 = (29.36,'cal/(mol*K)'), ), - shortDesc = u"""CAC 1d-HR calc""", + shortDesc = """CAC 1d-HR calc""", longDesc = -u""" +""" """, ) @@ -1719,9 +1719,9 @@ H298 = (-281.4,'kJ/mol','+|-',5.11), S298 = (22.66,'J/(mol*K)','+|-',7), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -1744,9 +1744,9 @@ H298 = (-14.02,'kcal/mol'), S298 = (8.55,'cal/(mol*K)'), ), - shortDesc = u"""CAC 1d-HR calc""", + shortDesc = """CAC 1d-HR calc""", longDesc = -u""" +""" """, ) @@ -1767,9 +1767,9 @@ H298 = (-11.53,'kcal/mol'), S298 = (9.61,'cal/(mol*K)'), ), - shortDesc = u"""CAC CBS-QB3 1Dhr calc""", + shortDesc = """CAC CBS-QB3 1Dhr calc""", longDesc = -u""" +""" """, ) @@ -1784,10 +1784,10 @@ 3 C u0 {1,S} 4 H u0 {1,S} """, - thermo = u'Cds-OdCsH', - shortDesc = u"""""", + thermo = 'Cds-OdCsH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -1808,9 +1808,9 @@ H298 = (-123.4,'kJ/mol','+|-',1.77), S298 = (145.46,'J/(mol*K)','+|-',2.42), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -1827,10 +1827,10 @@ 3 [Cd,CO] u0 {1,S} 4 H u0 {1,S} """, - thermo = u'Cds-O2d(Cds-Cds)H', - shortDesc = u"""""", + thermo = 'Cds-O2d(Cds-Cds)H', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -1852,9 +1852,9 @@ H298 = (-104.8,'kJ/mol','+|-',1.45), S298 = (140.49,'J/(mol*K)','+|-',1.98), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -1878,9 +1878,9 @@ H298 = (-128.3,'kJ/mol','+|-',5.9), S298 = (129.26,'J/(mol*K)','+|-',5.71), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -1904,9 +1904,9 @@ H298 = (-30.9,'kcal/mol','+|-',0.3), S298 = (33.4,'cal/(mol*K)','+|-',0.15), ), - shortDesc = u"""CO-CdH Hf BOZZELLI S,Cp =3D CO/C/H-del(cd syst) !!!WARNING! Cp1500 value taken as Cp1000""", + shortDesc = """CO-CdH Hf BOZZELLI S,Cp =3D CO/C/H-del(cd syst) !!!WARNING! Cp1500 value taken as Cp1000""", longDesc = -u""" +""" """, ) @@ -1922,10 +1922,10 @@ 4 H u0 {1,S} 5 Cdd u0 {2,D} """, - thermo = u'Cds-O2d(Cds-Cdd-Cd)H', - shortDesc = u"""""", + thermo = 'Cds-O2d(Cds-Cdd-Cd)H', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -1942,10 +1942,10 @@ 5 H u0 {1,S} 6 O2d u0 {3,D} """, - thermo = u'Cds-O2d(Cds-Cds)H', - shortDesc = u"""""", + thermo = 'Cds-O2d(Cds-Cds)H', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -1962,10 +1962,10 @@ 5 H u0 {1,S} 6 C u0 {3,D} """, - thermo = u'Cds-O2d(Cds-Cds)H', - shortDesc = u"""""", + thermo = 'Cds-O2d(Cds-Cds)H', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -1980,10 +1980,10 @@ 3 Ct u0 {1,S} 4 H u0 {1,S} """, - thermo = u'Cds-O2d(Cds-Cds)H', - shortDesc = u"""""", + thermo = 'Cds-O2d(Cds-Cds)H', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -1998,10 +1998,10 @@ 3 Cb u0 {1,S} 4 H u0 {1,S} """, - thermo = u'Cds-O2d(Cds-Cds)H', - shortDesc = u"""""", + thermo = 'Cds-O2d(Cds-Cds)H', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -2016,10 +2016,10 @@ 3 C u0 {1,S} 4 O2s u0 {1,S} """, - thermo = u'Cds-OdCsOs', - shortDesc = u"""""", + thermo = 'Cds-OdCsOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -2040,9 +2040,9 @@ H298 = (-222,'kJ/mol','+|-',2.43), S298 = (43.52,'J/(mol*K)','+|-',3.33), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -2059,10 +2059,10 @@ 3 [Cd,CO] u0 {1,S} 4 O2s u0 {1,S} """, - thermo = u'Cds-O2d(Cds-Cds)O2s', - shortDesc = u"""""", + thermo = 'Cds-O2d(Cds-Cds)O2s', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -2084,9 +2084,9 @@ H298 = (-196.2,'kJ/mol','+|-',2.86), S298 = (39.37,'J/(mol*K)','+|-',3.92), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -2110,9 +2110,9 @@ H298 = (-218.6,'kJ/mol','+|-',6.36), S298 = (33.44,'J/(mol*K)','+|-',8.7), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -2136,9 +2136,9 @@ H298 = (-32.1,'kcal/mol','+|-',0.3), S298 = (14.78,'cal/(mol*K)','+|-',0.15), ), - shortDesc = u"""CO-OCd RPS + S Coreected !!!WARNING! Cp1500 value taken as Cp1000""", + shortDesc = """CO-OCd RPS + S Coreected !!!WARNING! Cp1500 value taken as Cp1000""", longDesc = -u""" +""" """, ) @@ -2154,10 +2154,10 @@ 4 O2s u0 {1,S} 5 Cdd u0 {2,D} """, - thermo = u'Cds-O2d(Cds-Cdd-Cd)O2s', - shortDesc = u"""""", + thermo = 'Cds-O2d(Cds-Cdd-Cd)O2s', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -2174,10 +2174,10 @@ 5 O2s u0 {1,S} 6 O2d u0 {3,D} """, - thermo = u'Cds-O2d(Cds-Cds)O2s', - shortDesc = u"""""", + thermo = 'Cds-O2d(Cds-Cds)O2s', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -2194,10 +2194,10 @@ 5 O2s u0 {1,S} 6 C u0 {3,D} """, - thermo = u'Cds-O2d(Cds-Cds)O2s', - shortDesc = u"""""", + thermo = 'Cds-O2d(Cds-Cds)O2s', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -2212,10 +2212,10 @@ 3 Ct u0 {1,S} 4 O2s u0 {1,S} """, - thermo = u'Cds-O2d(Cds-Cds)O2s', - shortDesc = u"""""", + thermo = 'Cds-O2d(Cds-Cds)O2s', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -2236,9 +2236,9 @@ H298 = (-36.6,'kcal/mol','+|-',0.3), S298 = (14.78,'cal/(mol*K)','+|-',0.15), ), - shortDesc = u"""CO-OCb RPS + S Coreected !!!WARNING! Cp1500 value taken as Cp1000""", + shortDesc = """CO-OCb RPS + S Coreected !!!WARNING! Cp1500 value taken as Cp1000""", longDesc = -u""" +""" """, ) @@ -2253,10 +2253,10 @@ 3 C u0 {1,S} 4 C u0 {1,S} """, - thermo = u'Cds-OdCsCs', - shortDesc = u"""""", + thermo = 'Cds-OdCsCs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -2277,9 +2277,9 @@ H298 = (-132.2,'kJ/mol','+|-',1.77), S298 = (61.78,'J/(mol*K)','+|-',2.42), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -2296,10 +2296,10 @@ 3 [Cd,CO] u0 {1,S} 4 Cs u0 {1,S} """, - thermo = u'Cds-O2d(Cds-Cds)Cs', - shortDesc = u"""""", + thermo = 'Cds-O2d(Cds-Cds)Cs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -2321,9 +2321,9 @@ H298 = (-122,'kJ/mol','+|-',1.09), S298 = (57.8,'J/(mol*K)','+|-',1.5), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -2347,9 +2347,9 @@ H298 = (-130.4,'kJ/mol','+|-',4.17), S298 = (47.38,'J/(mol*K)','+|-',5.71), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -2373,9 +2373,9 @@ H298 = (-30.9,'kcal/mol','+|-',0.3), S298 = (14.6,'cal/(mol*K)','+|-',0.15), ), - shortDesc = u"""CO-CdCs Hf BENSON =3D CO/Cb/C S,Cp !!!WARNING! Cp1500 value taken as Cp1000""", + shortDesc = """CO-CdCs Hf BENSON =3D CO/Cb/C S,Cp !!!WARNING! Cp1500 value taken as Cp1000""", longDesc = -u""" +""" """, ) @@ -2391,10 +2391,10 @@ 4 Cs u0 {1,S} 5 Cdd u0 {2,D} """, - thermo = u'Cds-O2d(Cds-Cdd-Cd)Cs', - shortDesc = u"""""", + thermo = 'Cds-O2d(Cds-Cdd-Cd)Cs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -2411,10 +2411,10 @@ 5 Cs u0 {1,S} 6 O2d u0 {3,D} """, - thermo = u'Cds-O2d(Cds-Cds)Cs', - shortDesc = u"""""", + thermo = 'Cds-O2d(Cds-Cds)Cs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -2431,10 +2431,10 @@ 5 Cs u0 {1,S} 6 C u0 {3,D} """, - thermo = u'Cds-O2d(Cds-Cds)Cs', - shortDesc = u"""""", + thermo = 'Cds-O2d(Cds-Cds)Cs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -2449,10 +2449,10 @@ 3 [Cd,CO] u0 {1,S} 4 [Cd,CO] u0 {1,S} """, - thermo = u'Cds-O2d(Cds-Cds)(Cds-Cds)', - shortDesc = u"""""", + thermo = 'Cds-O2d(Cds-Cds)(Cds-Cds)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -2475,9 +2475,9 @@ H298 = (-89.3,'kJ/mol','+|-',2.05), S298 = (64.51,'J/(mol*K)','+|-',2.81), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -2496,10 +2496,10 @@ 5 C u0 {3,D} 6 O2d u0 {4,D} """, - thermo = u'Cds-O2d(Cds-Cds)(Cds-O2d)', - shortDesc = u"""""", + thermo = 'Cds-O2d(Cds-Cds)(Cds-O2d)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -2516,10 +2516,10 @@ 5 Cd u0 {3,D} 6 O2d u0 {4,D} """, - thermo = u'Cds-O2d(Cds-O2d)Cs', - shortDesc = u"""""", + thermo = 'Cds-O2d(Cds-O2d)Cs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -2536,10 +2536,10 @@ 5 Cdd u0 {3,D} 6 O2d u0 {4,D} """, - thermo = u'Cds-O2d(Cds-Cdd-Cd)(Cds-O2d)', - shortDesc = u"""""", + thermo = 'Cds-O2d(Cds-Cdd-Cd)(Cds-O2d)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -2557,10 +2557,10 @@ 6 O2d u0 {5,D} 7 O2d u0 {4,D} """, - thermo = u'Cds-O2d(Cds-Cdd-O2d)Cs', - shortDesc = u"""""", + thermo = 'Cds-O2d(Cds-Cdd-O2d)Cs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -2578,10 +2578,10 @@ 6 C u0 {5,D} 7 O2d u0 {4,D} """, - thermo = u'Cds-O2d(Cds-Cds)(Cds-O2d)', - shortDesc = u"""""", + thermo = 'Cds-O2d(Cds-Cds)(Cds-O2d)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -2598,10 +2598,10 @@ 5 C u0 {3,D} 6 C u0 {4,D} """, - thermo = u'Cds-O2d(Cds-Cds)(Cds-Cds)', - shortDesc = u"""""", + thermo = 'Cds-O2d(Cds-Cds)(Cds-Cds)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -2624,9 +2624,9 @@ H298 = (-30.9,'kcal/mol','+|-',0.3), S298 = (14.6,'cal/(mol*K)','+|-',0.15), ), - shortDesc = u"""CO-CdCd Estimate BOZZELLI !!!WARNING! Cp1500 value taken as Cp1000""", + shortDesc = """CO-CdCd Estimate BOZZELLI !!!WARNING! Cp1500 value taken as Cp1000""", longDesc = -u""" +""" """, ) @@ -2643,10 +2643,10 @@ 5 Cdd u0 {3,D} 6 Cd u0 {4,D} """, - thermo = u'Cds-O2d(Cds-Cdd-Cd)(Cds-Cds)', - shortDesc = u"""""", + thermo = 'Cds-O2d(Cds-Cdd-Cd)(Cds-Cds)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -2664,10 +2664,10 @@ 6 Cd u0 {4,D} 7 O2d u0 {5,D} """, - thermo = u'Cds-O2d(Cds-Cdd-O2d)Cs', - shortDesc = u"""""", + thermo = 'Cds-O2d(Cds-Cdd-O2d)Cs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -2685,10 +2685,10 @@ 6 Cd u0 {4,D} 7 C u0 {5,D} """, - thermo = u'Cds-O2d(Cds-Cds)(Cds-Cds)', - shortDesc = u"""""", + thermo = 'Cds-O2d(Cds-Cds)(Cds-Cds)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -2705,10 +2705,10 @@ 5 Cdd u0 {3,D} 6 Cdd u0 {4,D} """, - thermo = u'Cds-O2d(Cds-Cdd-Cd)(Cds-Cdd-Cd)', - shortDesc = u"""""", + thermo = 'Cds-O2d(Cds-Cdd-Cd)(Cds-Cdd-Cd)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -2727,10 +2727,10 @@ 7 O2d u0 {5,D} 8 O2d u0 {6,D} """, - thermo = u'Cds-O2d(Cds-Cds)(Cds-Cds)', - shortDesc = u"""""", + thermo = 'Cds-O2d(Cds-Cds)(Cds-Cds)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -2749,10 +2749,10 @@ 7 C u0 {5,D} 8 O2d u0 {6,D} """, - thermo = u'Cds-O2d(Cds-Cdd-O2d)(Cds-Cds)', - shortDesc = u"""""", + thermo = 'Cds-O2d(Cds-Cdd-O2d)(Cds-Cds)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -2771,10 +2771,10 @@ 7 C u0 {5,D} 8 C u0 {6,D} """, - thermo = u'Cds-O2d(Cds-Cds)(Cds-Cds)', - shortDesc = u"""""", + thermo = 'Cds-O2d(Cds-Cds)(Cds-Cds)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -2789,10 +2789,10 @@ 3 Ct u0 {1,S} 4 Cs u0 {1,S} """, - thermo = u'Cds-O2d(Cds-Cds)Cs', - shortDesc = u"""""", + thermo = 'Cds-O2d(Cds-Cds)Cs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -2807,10 +2807,10 @@ 3 Ct u0 {1,S} 4 [Cd,CO] u0 {1,S} """, - thermo = u'Cds-OdCt(Cds-Cds)', - shortDesc = u"""""", + thermo = 'Cds-OdCt(Cds-Cds)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -2826,10 +2826,10 @@ 4 CO u0 {1,S} {5,D} 5 O2d u0 {4,D} """, - thermo = u'Cds-O2d(Cds-Cds)(Cds-O2d)', - shortDesc = u"""""", + thermo = 'Cds-O2d(Cds-Cds)(Cds-O2d)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -2845,10 +2845,10 @@ 4 Cd u0 {1,S} {5,D} 5 C u0 {4,D} """, - thermo = u'Cds-OdCt(Cds-Cds)', - shortDesc = u"""""", + thermo = 'Cds-OdCt(Cds-Cds)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -2864,10 +2864,10 @@ 4 Cd u0 {1,S} {5,D} 5 Cd u0 {4,D} """, - thermo = u'Cds-O2d(Cds-Cds)(Cds-Cds)', - shortDesc = u"""""", + thermo = 'Cds-O2d(Cds-Cds)(Cds-Cds)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -2883,10 +2883,10 @@ 4 Cd u0 {1,S} {5,D} 5 Cdd u0 {4,D} """, - thermo = u'Cds-OdCt(Cds-Cdd-Cd)', - shortDesc = u"""""", + thermo = 'Cds-OdCt(Cds-Cdd-Cd)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -2903,10 +2903,10 @@ 5 Cdd u0 {4,D} {6,D} 6 O2d u0 {5,D} """, - thermo = u'Cds-O2d(Cds-Cdd-O2d)(Cds-Cds)', - shortDesc = u"""""", + thermo = 'Cds-O2d(Cds-Cdd-O2d)(Cds-Cds)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -2923,10 +2923,10 @@ 5 Cdd u0 {4,D} {6,D} 6 C u0 {5,D} """, - thermo = u'Cds-OdCt(Cds-Cds)', - shortDesc = u"""""", + thermo = 'Cds-OdCt(Cds-Cds)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -2941,10 +2941,10 @@ 3 Ct u0 {1,S} 4 Ct u0 {1,S} """, - thermo = u'Cds-O2d(Cds-Cds)(Cds-Cds)', - shortDesc = u"""""", + thermo = 'Cds-O2d(Cds-Cds)(Cds-Cds)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -2959,10 +2959,10 @@ 3 Cb u0 {1,S} 4 Cs u0 {1,S} """, - thermo = u'Cds-O2d(Cds-Cds)Cs', - shortDesc = u"""""", + thermo = 'Cds-O2d(Cds-Cds)Cs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -2977,10 +2977,10 @@ 3 Cb u0 {1,S} 4 [Cd,CO] u0 {1,S} """, - thermo = u'Cds-OdCb(Cds-Cds)', - shortDesc = u"""""", + thermo = 'Cds-OdCb(Cds-Cds)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -2996,10 +2996,10 @@ 4 CO u0 {1,S} {5,D} 5 O2d u0 {4,D} """, - thermo = u'Cds-O2d(Cds-Cds)(Cds-O2d)', - shortDesc = u"""""", + thermo = 'Cds-O2d(Cds-Cds)(Cds-O2d)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -3015,10 +3015,10 @@ 4 Cd u0 {1,S} {5,D} 5 C u0 {4,D} """, - thermo = u'Cds-OdCb(Cds-Cds)', - shortDesc = u"""""", + thermo = 'Cds-OdCb(Cds-Cds)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -3034,10 +3034,10 @@ 4 Cd u0 {1,S} {5,D} 5 Cd u0 {4,D} """, - thermo = u'Cds-O2d(Cds-Cds)(Cds-Cds)', - shortDesc = u"""""", + thermo = 'Cds-O2d(Cds-Cds)(Cds-Cds)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -3053,10 +3053,10 @@ 4 Cd u0 {1,S} {5,D} 5 Cdd u0 {4,D} """, - thermo = u'Cds-OdCb(Cds-Cdd-Cd)', - shortDesc = u"""""", + thermo = 'Cds-OdCb(Cds-Cdd-Cd)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -3073,10 +3073,10 @@ 5 Cdd u0 {4,D} {6,D} 6 O2d u0 {5,D} """, - thermo = u'Cds-O2d(Cds-Cdd-O2d)(Cds-Cds)', - shortDesc = u"""""", + thermo = 'Cds-O2d(Cds-Cdd-O2d)(Cds-Cds)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -3093,10 +3093,10 @@ 5 Cdd u0 {4,D} {6,D} 6 C u0 {5,D} """, - thermo = u'Cds-OdCb(Cds-Cds)', - shortDesc = u"""""", + thermo = 'Cds-OdCb(Cds-Cds)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -3111,10 +3111,10 @@ 3 Cb u0 {1,S} 4 Ct u0 {1,S} """, - thermo = u'Cds-OdCt(Cds-Cds)', - shortDesc = u"""""", + thermo = 'Cds-OdCt(Cds-Cds)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -3129,10 +3129,10 @@ 3 Cb u0 {1,S} 4 Cb u0 {1,S} """, - thermo = u'Cds-O2d(Cds-Cds)(Cds-Cds)', - shortDesc = u"""""", + thermo = 'Cds-O2d(Cds-Cds)(Cds-Cds)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -3147,10 +3147,10 @@ 3 H u0 {1,S} 4 H u0 {1,S} """, - thermo = u'Cds-CdsHH', - shortDesc = u"""""", + thermo = 'Cds-CdsHH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -3171,9 +3171,9 @@ H298 = (6.26,'kcal/mol','+|-',0.19), S298 = (27.61,'cal/(mol*K)','+|-',0.1), ), - shortDesc = u"""Cd-HH BENSON""", + shortDesc = """Cd-HH BENSON""", longDesc = -u""" +""" """, ) @@ -3188,10 +3188,10 @@ 3 H u0 {1,S} 4 H u0 {1,S} """, - thermo = u'Cds-(Cdd-Cd)HH', - shortDesc = u"""""", + thermo = 'Cds-(Cdd-Cd)HH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -3213,9 +3213,9 @@ H298 = (-11.34,'kcal/mol','+|-',0.19), S298 = (57.47,'cal/(mol*K)','+|-',0.1), ), - shortDesc = u"""{CCO/H2} RAMAN & GREEN JPCA 2002, 106, 7937-7949""", + shortDesc = """{CCO/H2} RAMAN & GREEN JPCA 2002, 106, 7937-7949""", longDesc = -u""" +""" """, ) @@ -3232,9 +3232,9 @@ 5 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -3250,10 +3250,10 @@ 4 H u0 {1,S} 5 C u0 {2,D} """, - thermo = u'Cds-CdsHH', - shortDesc = u"""""", + thermo = 'Cds-CdsHH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -3274,9 +3274,9 @@ H298 = (36.4,'kJ/mol'), S298 = (33.51,'J/(mol*K)'), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -3299,9 +3299,9 @@ H298 = (2.03,'kcal/mol','+|-',0.19), S298 = (6.2,'cal/(mol*K)','+|-',0.1), ), - shortDesc = u"""Cd-OH BOZZELLI Hf vin-oh RADOM + C/Cd/H, S&Cp LAY""", + shortDesc = """Cd-OH BOZZELLI Hf vin-oh RADOM + C/Cd/H, S&Cp LAY""", longDesc = -u""" +""" """, ) @@ -3316,10 +3316,10 @@ 3 O2s u0 {1,S} 4 H u0 {1,S} """, - thermo = u'Cds-(Cdd-Cd)OsH', - shortDesc = u"""""", + thermo = 'Cds-(Cdd-Cd)OsH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -3341,9 +3341,9 @@ H298 = (2.11,'kcal/mol','+|-',0.19), S298 = (38.17,'cal/(mol*K)','+|-',0.1), ), - shortDesc = u"""{CCO/O/H} RAMAN & GREEN JPCA 2002, 106, 7937-7949""", + shortDesc = """{CCO/O/H} RAMAN & GREEN JPCA 2002, 106, 7937-7949""", longDesc = -u""" +""" """, ) @@ -3359,10 +3359,10 @@ 4 H u0 {1,S} 5 C u0 {2,D} """, - thermo = u'Cds-CdsOsH', - shortDesc = u"""""", + thermo = 'Cds-CdsOsH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -3378,9 +3378,9 @@ 4 H u0 {1,S} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -3401,9 +3401,9 @@ H298 = (8.87,'kcal/mol'), S298 = (7.87,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", + shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = -u""" +""" """, ) @@ -3419,9 +3419,9 @@ 4 H u0 {1,S} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -3438,9 +3438,9 @@ 5 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -3457,9 +3457,9 @@ 5 C u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -3480,9 +3480,9 @@ H298 = (28.3,'kJ/mol','+|-',6.3), S298 = (-42.69,'J/(mol*K)','+|-',8.63), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -3499,10 +3499,10 @@ 3 O2s u0 {1,S} 4 O2s u0 {1,S} """, - thermo = u'Cds-CdsCsCs', - shortDesc = u"""""", + thermo = 'Cds-CdsCsCs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -3517,10 +3517,10 @@ 3 O2s u0 {1,S} 4 O2s u0 {1,S} """, - thermo = u'Cds-(Cdd-Cd)OsOs', - shortDesc = u"""""", + thermo = 'Cds-(Cdd-Cd)OsOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -3542,9 +3542,9 @@ H298 = (2.403,'kcal/mol','+|-',0.19), S298 = (13.42,'cal/(mol*K)','+|-',0.1), ), - shortDesc = u"""{CCO/O2} RAMAN & GREEN JPCA 2002, 106, 7937-7949""", + shortDesc = """{CCO/O2} RAMAN & GREEN JPCA 2002, 106, 7937-7949""", longDesc = -u""" +""" """, ) @@ -3560,10 +3560,10 @@ 4 O2s u0 {1,S} 5 C u0 {2,D} """, - thermo = u'Cds-CdsOsOs', - shortDesc = u"""""", + thermo = 'Cds-CdsOsOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -3579,9 +3579,9 @@ 4 S2s u0 {1,S} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -3597,9 +3597,9 @@ 4 S2s u0 {1,S} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -3615,9 +3615,9 @@ 4 S2s u0 {1,S} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -3634,9 +3634,9 @@ 5 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -3653,9 +3653,9 @@ 5 C u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -3670,10 +3670,10 @@ 3 C u0 {1,S} 4 H u0 {1,S} """, - thermo = u'Cds-CdsCsH', - shortDesc = u"""""", + thermo = 'Cds-CdsCsH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -3694,9 +3694,9 @@ H298 = (8.59,'kcal/mol','+|-',0.17), S298 = (7.97,'cal/(mol*K)','+|-',0.1), ), - shortDesc = u"""Cd-CsH BENSON""", + shortDesc = """Cd-CsH BENSON""", longDesc = -u""" +""" """, ) @@ -3711,10 +3711,10 @@ 3 [Cd,CO] u0 {1,S} 4 H u0 {1,S} """, - thermo = u'Cds-Cds(Cds-Cds)H', - shortDesc = u"""""", + thermo = 'Cds-Cds(Cds-Cds)H', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -3730,10 +3730,10 @@ 4 H u0 {1,S} 5 C u0 {2,D} """, - thermo = u'Cds-Cds(Cds-Cds)H', - shortDesc = u"""""", + thermo = 'Cds-Cds(Cds-Cds)H', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -3755,9 +3755,9 @@ H298 = (6.78,'kcal/mol','+|-',0.2), S298 = (6.38,'cal/(mol*K)','+|-',0.1), ), - shortDesc = u"""Cd-CdH BENSON""", + shortDesc = """Cd-CdH BENSON""", longDesc = -u""" +""" """, ) @@ -3773,10 +3773,10 @@ 4 H u0 {1,S} 5 Cdd u0 {2,D} """, - thermo = u'Cds-Cds(Cds-Cdd-Cd)H', - shortDesc = u"""""", + thermo = 'Cds-Cds(Cds-Cdd-Cd)H', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -3794,9 +3794,9 @@ 6 S2d u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -3813,10 +3813,10 @@ 5 H u0 {1,S} 6 C u0 {3,D} """, - thermo = u'Cds-Cds(Cds-Cds)H', - shortDesc = u"""""", + thermo = 'Cds-Cds(Cds-Cds)H', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -3837,9 +3837,9 @@ H298 = (6.78,'kcal/mol','+|-',0.2), S298 = (6.38,'cal/(mol*K)','+|-',0.1), ), - shortDesc = u"""Cd-CtH BENSON""", + shortDesc = """Cd-CtH BENSON""", longDesc = -u""" +""" """, ) @@ -3861,9 +3861,9 @@ H298 = (38.5,'kcal/mol','+|-',1.3), S298 = (37.6,'cal/(mol*K)','+|-',1.2), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -3884,9 +3884,9 @@ H298 = (6.78,'kcal/mol','+|-',0.2), S298 = (6.38,'cal/(mol*K)','+|-',0.1), ), - shortDesc = u"""Cd-CbH BENSON""", + shortDesc = """Cd-CbH BENSON""", longDesc = -u""" +""" """, ) @@ -3901,10 +3901,10 @@ 3 Cs u0 {1,S} 4 H u0 {1,S} """, - thermo = u'Cds-(Cdd-Cd)CsH', - shortDesc = u"""""", + thermo = 'Cds-(Cdd-Cd)CsH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -3926,9 +3926,9 @@ H298 = (-17.6,'kJ/mol','+|-',3.41), S298 = (169.15,'J/(mol*K)','+|-',4.67), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -3947,9 +3947,9 @@ 5 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -3965,10 +3965,10 @@ 4 H u0 {1,S} 5 C u0 {2,D} """, - thermo = u'Cds-CdsCsH', - shortDesc = u"""""", + thermo = 'Cds-CdsCsH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -3983,10 +3983,10 @@ 3 [Cd,CO] u0 {1,S} 4 H u0 {1,S} """, - thermo = u'Cds-(Cdd-Cd)(Cds-Cds)H', - shortDesc = u"""""", + thermo = 'Cds-(Cdd-Cd)(Cds-Cds)H', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -4003,10 +4003,10 @@ 5 O2d u0 {2,D} 6 O2d u0 {3,D} """, - thermo = u'Cds-(Cdd-O2d)CsH', - shortDesc = u"""""", + thermo = 'Cds-(Cdd-O2d)CsH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -4029,9 +4029,9 @@ H298 = (-36,'kJ/mol','+|-',4.82), S298 = (152.19,'J/(mol*K)','+|-',6.6), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -4050,10 +4050,10 @@ 5 O2d u0 {2,D} 6 Cd u0 {3,D} """, - thermo = u'Cds-(Cdd-O2d)CsH', - shortDesc = u"""""", + thermo = 'Cds-(Cdd-O2d)CsH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -4070,10 +4070,10 @@ 5 O2d u0 {2,D} 6 Cdd u0 {3,D} """, - thermo = u'Cds-(Cdd-O2d)(Cds-Cdd-Cd)H', - shortDesc = u"""""", + thermo = 'Cds-(Cdd-O2d)(Cds-Cdd-Cd)H', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -4097,9 +4097,9 @@ H298 = (-4.998,'kcal/mol','+|-',0.2), S298 = (39.06,'cal/(mol*K)','+|-',0.1), ), - shortDesc = u"""{CCO/H/CCO} RAMAN & GREEN JPCA 2002, 106, 7937-7949""", + shortDesc = """{CCO/H/CCO} RAMAN & GREEN JPCA 2002, 106, 7937-7949""", longDesc = -u""" +""" """, ) @@ -4117,10 +4117,10 @@ 6 O2d u0 {3,D} 7 C u0 {4,D} """, - thermo = u'Cds-(Cdd-O2d)(Cds-Cds)H', - shortDesc = u"""""", + thermo = 'Cds-(Cdd-O2d)(Cds-Cds)H', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -4138,9 +4138,9 @@ 6 C u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -4158,9 +4158,9 @@ 6 Cd u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -4178,9 +4178,9 @@ 6 Cdd u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -4199,9 +4199,9 @@ 7 S2d u0 {4,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -4220,9 +4220,9 @@ 7 C u0 {4,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -4239,10 +4239,10 @@ 5 C u0 {2,D} 6 O2d u0 {3,D} """, - thermo = u'Cd-Cd(CO)H', - shortDesc = u"""""", + thermo = 'Cd-Cd(CO)H', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -4259,10 +4259,10 @@ 5 C u0 {2,D} 6 C u0 {3,D} """, - thermo = u'Cds-(Cdd-Cd)(Cds-Cds)H', - shortDesc = u"""""", + thermo = 'Cds-(Cdd-Cd)(Cds-Cds)H', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -4279,10 +4279,10 @@ 5 C u0 {2,D} 6 Cd u0 {3,D} """, - thermo = u'Cds-Cds(Cds-Cds)H', - shortDesc = u"""""", + thermo = 'Cds-Cds(Cds-Cds)H', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -4299,10 +4299,10 @@ 5 C u0 {2,D} 6 Cdd u0 {3,D} """, - thermo = u'Cds-(Cdd-Cd)(Cds-Cdd-Cd)H', - shortDesc = u"""""", + thermo = 'Cds-(Cdd-Cd)(Cds-Cdd-Cd)H', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -4320,10 +4320,10 @@ 6 C u0 {3,D} 7 O2d u0 {4,D} """, - thermo = u'Cd-Cd(CCO)H', - shortDesc = u"""""", + thermo = 'Cd-Cd(CCO)H', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -4342,9 +4342,9 @@ 7 S2d u0 {4,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -4362,10 +4362,10 @@ 6 C u0 {3,D} 7 C u0 {4,D} """, - thermo = u'Cds-(Cdd-Cd)(Cds-Cds)H', - shortDesc = u"""""", + thermo = 'Cds-(Cdd-Cd)(Cds-Cds)H', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -4380,10 +4380,10 @@ 3 Ct u0 {1,S} 4 H u0 {1,S} """, - thermo = u'Cds-(Cdd-Cd)CtH', - shortDesc = u"""""", + thermo = 'Cds-(Cdd-Cd)CtH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -4399,10 +4399,10 @@ 4 H u0 {1,S} 5 O2d u0 {2,D} """, - thermo = u'Cds-(Cdd-O2d)(Cds-Cds)H', - shortDesc = u"""""", + thermo = 'Cds-(Cdd-O2d)(Cds-Cds)H', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -4419,9 +4419,9 @@ 5 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -4437,10 +4437,10 @@ 4 H u0 {1,S} 5 C u0 {2,D} """, - thermo = u'Cds-CdsCtH', - shortDesc = u"""""", + thermo = 'Cds-CdsCtH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -4455,10 +4455,10 @@ 3 Cb u0 {1,S} 4 H u0 {1,S} """, - thermo = u'Cds-(Cdd-Cd)CbH', - shortDesc = u"""""", + thermo = 'Cds-(Cdd-Cd)CbH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -4474,10 +4474,10 @@ 4 H u0 {1,S} 5 O2d u0 {2,D} """, - thermo = u'Cds-(Cdd-O2d)(Cds-Cds)H', - shortDesc = u"""""", + thermo = 'Cds-(Cdd-O2d)(Cds-Cds)H', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -4494,9 +4494,9 @@ 5 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -4512,10 +4512,10 @@ 4 H u0 {1,S} 5 C u0 {2,D} """, - thermo = u'Cds-CdsCbH', - shortDesc = u"""""", + thermo = 'Cds-CdsCbH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -4533,9 +4533,9 @@ 6 S2d u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -4553,9 +4553,9 @@ 6 S2d u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -4577,9 +4577,9 @@ H298 = (8.87,'kcal/mol'), S298 = (7.87,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", + shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = -u""" +""" """, ) @@ -4601,9 +4601,9 @@ H298 = (36.4,'kJ/mol'), S298 = (33.51,'J/(mol*K)'), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -4628,9 +4628,9 @@ H298 = (36.4,'kJ/mol'), S298 = (33.51,'J/(mol*K)'), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -4647,10 +4647,10 @@ 3 C u0 {1,S} 4 O2s u0 {1,S} """, - thermo = u'Cds-CdsCsOs', - shortDesc = u"""""", + thermo = 'Cds-CdsCsOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -4665,10 +4665,10 @@ 3 [Cd,CO] u0 {1,S} 4 O2s u0 {1,S} """, - thermo = u'Cds-Cds(Cds-Cds)O2s', - shortDesc = u"""""", + thermo = 'Cds-Cds(Cds-Cds)O2s', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -4690,9 +4690,9 @@ H298 = (5.13,'kcal/mol','+|-',0.2), S298 = (-14.6,'cal/(mol*K)','+|-',0.1), ), - shortDesc = u"""Cd-OCO adj BENSON for RADOM c*coh""", + shortDesc = """Cd-OCO adj BENSON for RADOM c*coh""", longDesc = -u""" +""" """, ) @@ -4708,10 +4708,10 @@ 4 O2s u0 {1,S} 5 C u0 {2,D} """, - thermo = u'Cds-Cds(Cds-Cds)O2s', - shortDesc = u"""""", + thermo = 'Cds-Cds(Cds-Cds)O2s', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -4733,9 +4733,9 @@ H298 = (1.5,'kcal/mol','+|-',0.2), S298 = (-14.4,'cal/(mol*K)','+|-',0.1), ), - shortDesc = u"""Cd-OCd jwb need calc""", + shortDesc = """Cd-OCd jwb need calc""", longDesc = -u""" +""" """, ) @@ -4751,10 +4751,10 @@ 4 O2s u0 {1,S} 5 Cdd u0 {2,D} """, - thermo = u'Cds-Cds(Cds-Cdd-Cd)O2s', - shortDesc = u"""""", + thermo = 'Cds-Cds(Cds-Cdd-Cd)O2s', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -4771,10 +4771,10 @@ 5 O2s u0 {1,S} 6 O2d u0 {3,D} """, - thermo = u'Cds-Cds(Cds-Cds)O2s', - shortDesc = u"""""", + thermo = 'Cds-Cds(Cds-Cds)O2s', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -4791,10 +4791,10 @@ 5 O2s u0 {1,S} 6 C u0 {3,D} """, - thermo = u'Cds-Cds(Cds-Cds)O2s', - shortDesc = u"""""", + thermo = 'Cds-Cds(Cds-Cds)O2s', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -4809,10 +4809,10 @@ 3 Ct u0 {1,S} 4 O2s u0 {1,S} """, - thermo = u'Cds-Cds(Cds-Cds)O2s', - shortDesc = u"""""", + thermo = 'Cds-Cds(Cds-Cds)O2s', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -4833,9 +4833,9 @@ H298 = (1.5,'kcal/mol','+|-',0.2), S298 = (-14.4,'cal/(mol*K)','+|-',0.1), ), - shortDesc = u"""Cd-OCb jwb need calc""", + shortDesc = """Cd-OCb jwb need calc""", longDesc = -u""" +""" """, ) @@ -4850,10 +4850,10 @@ 3 [Cd,CO] u0 {1,S} 4 O2s u0 {1,S} """, - thermo = u'Cds-(Cdd-Cd)(Cds-Cds)O2s', - shortDesc = u"""""", + thermo = 'Cds-(Cdd-Cd)(Cds-Cds)O2s', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -4870,10 +4870,10 @@ 5 O2d u0 {2,D} 6 O2d u0 {3,D} """, - thermo = u'Cds-(Cdd-O2d)CsOs', - shortDesc = u"""""", + thermo = 'Cds-(Cdd-O2d)CsOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -4890,10 +4890,10 @@ 5 O2d u0 {2,D} 6 C u0 {3,D} """, - thermo = u'Cds-(Cdd-O2d)(Cds-Cds)O2s', - shortDesc = u"""""", + thermo = 'Cds-(Cdd-O2d)(Cds-Cds)O2s', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -4910,10 +4910,10 @@ 5 O2d u0 {2,D} 6 Cd u0 {3,D} """, - thermo = u'Cds-(Cdd-O2d)CsOs', - shortDesc = u"""""", + thermo = 'Cds-(Cdd-O2d)CsOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -4930,10 +4930,10 @@ 5 O2d u0 {2,D} 6 Cdd u0 {3,D} """, - thermo = u'Cds-(Cdd-O2d)(Cds-Cdd-Cd)O2s', - shortDesc = u"""""", + thermo = 'Cds-(Cdd-O2d)(Cds-Cdd-Cd)O2s', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -4957,9 +4957,9 @@ H298 = (1.607,'kcal/mol','+|-',0.2), S298 = (17.73,'cal/(mol*K)','+|-',0.1), ), - shortDesc = u"""{CCO/O/CCO} RAMAN & GREEN JPCA 2002, 106, 7937-7949""", + shortDesc = """{CCO/O/CCO} RAMAN & GREEN JPCA 2002, 106, 7937-7949""", longDesc = -u""" +""" """, ) @@ -4977,10 +4977,10 @@ 6 O2d u0 {3,D} 7 C u0 {4,D} """, - thermo = u'Cds-(Cdd-O2d)(Cds-Cds)O2s', - shortDesc = u"""""", + thermo = 'Cds-(Cdd-O2d)(Cds-Cds)O2s', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -4997,10 +4997,10 @@ 5 C u0 {2,D} 6 C u0 {3,D} """, - thermo = u'Cds-(Cdd-Cd)(Cds-Cds)O2s', - shortDesc = u"""""", + thermo = 'Cds-(Cdd-Cd)(Cds-Cds)O2s', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -5017,10 +5017,10 @@ 5 C u0 {2,D} 6 Cd u0 {3,D} """, - thermo = u'Cds-Cds(Cds-Cds)O2s', - shortDesc = u"""""", + thermo = 'Cds-Cds(Cds-Cds)O2s', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -5037,10 +5037,10 @@ 5 C u0 {2,D} 6 Cdd u0 {3,D} """, - thermo = u'Cds-(Cdd-Cd)(Cds-Cdd-Cd)O2s', - shortDesc = u"""""", + thermo = 'Cds-(Cdd-Cd)(Cds-Cdd-Cd)O2s', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -5058,10 +5058,10 @@ 6 C u0 {3,D} 7 O2d u0 {4,D} """, - thermo = u'Cds-Cds(Cds-Cdd-O2d)O2s', - shortDesc = u"""""", + thermo = 'Cds-Cds(Cds-Cdd-O2d)O2s', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -5079,10 +5079,10 @@ 6 C u0 {3,D} 7 C u0 {4,D} """, - thermo = u'Cds-(Cdd-Cd)(Cds-Cds)O2s', - shortDesc = u"""""", + thermo = 'Cds-(Cdd-Cd)(Cds-Cds)O2s', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -5097,10 +5097,10 @@ 3 Ct u0 {1,S} 4 O2s u0 {1,S} """, - thermo = u'Cds-(Cdd-Cd)CtOs', - shortDesc = u"""""", + thermo = 'Cds-(Cdd-Cd)CtOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -5116,10 +5116,10 @@ 4 O2s u0 {1,S} 5 O2d u0 {2,D} """, - thermo = u'Cds-(Cdd-O2d)(Cds-Cds)O2s', - shortDesc = u"""""", + thermo = 'Cds-(Cdd-O2d)(Cds-Cds)O2s', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -5135,10 +5135,10 @@ 4 O2s u0 {1,S} 5 C u0 {2,D} """, - thermo = u'Cds-CdsCtOs', - shortDesc = u"""""", + thermo = 'Cds-CdsCtOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -5153,10 +5153,10 @@ 3 Cb u0 {1,S} 4 O2s u0 {1,S} """, - thermo = u'Cds-(Cdd-Cd)CbOs', - shortDesc = u"""""", + thermo = 'Cds-(Cdd-Cd)CbOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -5172,10 +5172,10 @@ 4 O2s u0 {1,S} 5 O2d u0 {2,D} """, - thermo = u'Cds-(Cdd-O2d)(Cds-Cds)O2s', - shortDesc = u"""""", + thermo = 'Cds-(Cdd-O2d)(Cds-Cds)O2s', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -5191,10 +5191,10 @@ 4 O2s u0 {1,S} 5 C u0 {2,D} """, - thermo = u'Cds-CdsCbOs', - shortDesc = u"""""", + thermo = 'Cds-CdsCbOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -5215,9 +5215,9 @@ H298 = (33,'kJ/mol','+|-',4.34), S298 = (-50.89,'J/(mol*K)','+|-',5.94), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -5240,9 +5240,9 @@ H298 = (3.03,'kcal/mol','+|-',0.2), S298 = (-12.32,'cal/(mol*K)','+|-',0.1), ), - shortDesc = u"""Cd-OCs BOZZELLI-RADOM vin-oh and del (ccoh-ccohc)""", + shortDesc = """Cd-OCs BOZZELLI-RADOM vin-oh and del (ccoh-ccohc)""", longDesc = -u""" +""" """, ) @@ -5257,10 +5257,10 @@ 3 Cs u0 {1,S} 4 O2s u0 {1,S} """, - thermo = u'Cds-(Cdd-Cd)CsOs', - shortDesc = u"""""", + thermo = 'Cds-(Cdd-Cd)CsOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -5282,9 +5282,9 @@ H298 = (3.273,'kcal/mol','+|-',0.2), S298 = (18.58,'cal/(mol*K)','+|-',0.1), ), - shortDesc = u"""{CCO/O/C} RAMAN & GREEN JPCA 2002, 106, 7937-7949""", + shortDesc = """{CCO/O/C} RAMAN & GREEN JPCA 2002, 106, 7937-7949""", longDesc = -u""" +""" """, ) @@ -5300,10 +5300,10 @@ 4 O2s u0 {1,S} 5 C u0 {2,D} """, - thermo = u'Cds-CdsCsOs', - shortDesc = u"""""", + thermo = 'Cds-CdsCsOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -5319,9 +5319,9 @@ 4 S2s u0 {1,S} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -5342,9 +5342,9 @@ H298 = (10.63,'kcal/mol'), S298 = (-12.76,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", + shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = -u""" +""" """, ) @@ -5360,9 +5360,9 @@ 4 S2s u0 {1,S} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -5379,9 +5379,9 @@ 5 C u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -5398,9 +5398,9 @@ 5 Cd u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -5417,9 +5417,9 @@ 5 Cdd u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -5437,9 +5437,9 @@ 6 S2d u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -5457,9 +5457,9 @@ 6 C u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -5475,9 +5475,9 @@ 4 S2s u0 {1,S} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -5493,9 +5493,9 @@ 4 S2s u0 {1,S} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -5511,9 +5511,9 @@ 4 S2s u0 {1,S} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -5530,9 +5530,9 @@ 5 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -5549,9 +5549,9 @@ 5 C u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -5567,9 +5567,9 @@ 4 S2s u0 {1,S} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -5587,9 +5587,9 @@ 6 C u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -5607,9 +5607,9 @@ 6 Cd u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -5627,9 +5627,9 @@ 6 Cdd u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -5648,9 +5648,9 @@ 7 S2d u0 {4,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -5669,9 +5669,9 @@ 7 C u0 {4,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -5689,9 +5689,9 @@ 6 C u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -5709,9 +5709,9 @@ 6 Cd u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -5729,9 +5729,9 @@ 6 Cdd u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -5750,9 +5750,9 @@ 7 S2d u0 {4,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -5771,9 +5771,9 @@ 7 C u0 {4,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -5789,9 +5789,9 @@ 4 S2s u0 {1,S} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -5808,9 +5808,9 @@ 5 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -5827,9 +5827,9 @@ 5 C u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -5845,9 +5845,9 @@ 4 S2s u0 {1,S} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -5864,9 +5864,9 @@ 5 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -5883,9 +5883,9 @@ 5 C u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -5903,9 +5903,9 @@ 6 S2d u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -5922,9 +5922,9 @@ 5 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -5939,10 +5939,10 @@ 3 C u0 {1,S} 4 C u0 {1,S} """, - thermo = u'Cds-CdsCsCs', - shortDesc = u"""""", + thermo = 'Cds-CdsCsCs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -5963,9 +5963,9 @@ H298 = (10.34,'kcal/mol','+|-',0.24), S298 = (-12.7,'cal/(mol*K)','+|-',0.12), ), - shortDesc = u"""Cd-CsCs BENSON""", + shortDesc = """Cd-CsCs BENSON""", longDesc = -u""" +""" """, ) @@ -5980,10 +5980,10 @@ 3 [Cd,CO] u0 {1,S} 4 Cs u0 {1,S} """, - thermo = u'Cds-Cds(Cds-Cds)Cs', - shortDesc = u"""""", + thermo = 'Cds-Cds(Cds-Cds)Cs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -5999,10 +5999,10 @@ 4 Cs u0 {1,S} 5 C u0 {2,D} """, - thermo = u'Cds-Cds(Cds-Cds)Cs', - shortDesc = u"""""", + thermo = 'Cds-Cds(Cds-Cds)Cs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -6024,9 +6024,9 @@ H298 = (8.88,'kcal/mol','+|-',0.24), S298 = (-14.6,'cal/(mol*K)','+|-',0.12), ), - shortDesc = u"""Cd-CdCs BENSON""", + shortDesc = """Cd-CdCs BENSON""", longDesc = -u""" +""" """, ) @@ -6042,10 +6042,10 @@ 4 Cs u0 {1,S} 5 Cdd u0 {2,D} """, - thermo = u'Cds-Cds(Cds-Cdd-Cd)Cs', - shortDesc = u"""""", + thermo = 'Cds-Cds(Cds-Cdd-Cd)Cs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -6063,9 +6063,9 @@ 6 S2d u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -6082,10 +6082,10 @@ 5 Cs u0 {1,S} 6 C u0 {3,D} """, - thermo = u'Cds-Cds(Cds-Cds)Cs', - shortDesc = u"""""", + thermo = 'Cds-Cds(Cds-Cds)Cs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -6100,10 +6100,10 @@ 3 [Cd,CO] u0 {1,S} 4 [Cd,CO] u0 {1,S} """, - thermo = u'Cds-Cds(Cds-Cds)(Cds-Cds)', - shortDesc = u"""""", + thermo = 'Cds-Cds(Cds-Cds)(Cds-Cds)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -6120,10 +6120,10 @@ 5 O2d u0 {2,D} 6 O2d u0 {3,D} """, - thermo = u'Cds-CdsCsCs', - shortDesc = u"""""", + thermo = 'Cds-CdsCsCs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -6140,10 +6140,10 @@ 5 C u0 {3,D} 6 O2d u0 {2,D} """, - thermo = u'Cds-Cds(Cds-O2d)(Cds-Cds)', - shortDesc = u"""""", + thermo = 'Cds-Cds(Cds-O2d)(Cds-Cds)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -6166,9 +6166,9 @@ H298 = (11.6,'kcal/mol','+|-',0.24), S298 = (-16.5,'cal/(mol*K)','+|-',0.12), ), - shortDesc = u"""Cd-COCd from CD/CD2/ jwb est 6/97""", + shortDesc = """Cd-COCd from CD/CD2/ jwb est 6/97""", longDesc = -u""" +""" AG Vandeputte, added 7 kcal/mol to the following value (see phd M Sabbe) """, ) @@ -6185,10 +6185,10 @@ 5 Cdd u0 {3,D} 6 O2d u0 {2,D} """, - thermo = u'Cds-Cds(Cds-O2d)(Cds-Cdd-Cd)', - shortDesc = u"""""", + thermo = 'Cds-Cds(Cds-O2d)(Cds-Cdd-Cd)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -6206,10 +6206,10 @@ 6 O2d u0 {3,D} 7 O2d u0 {4,D} """, - thermo = u'Cd-CdCs(CCO)', - shortDesc = u"""""", + thermo = 'Cd-CdCs(CCO)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -6227,10 +6227,10 @@ 6 O2d u0 {3,D} 7 C u0 {4,D} """, - thermo = u'Cds-Cds(Cds-O2d)(Cds-Cds)', - shortDesc = u"""""", + thermo = 'Cds-Cds(Cds-O2d)(Cds-Cds)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -6247,10 +6247,10 @@ 5 C u0 {2,D} 6 C u0 {3,D} """, - thermo = u'Cds-Cds(Cds-Cds)(Cds-Cds)', - shortDesc = u"""""", + thermo = 'Cds-Cds(Cds-Cds)(Cds-Cds)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -6273,9 +6273,9 @@ H298 = (11.6,'kcal/mol','+|-',0.24), S298 = (-15.67,'cal/(mol*K)','+|-',0.12), ), - shortDesc = u"""Cd-CdCd Hf=3D est S,Cp mopac nov99""", + shortDesc = """Cd-CdCd Hf=3D est S,Cp mopac nov99""", longDesc = -u""" +""" AG Vandeputte, added 7 kcal/mol to the following value (see phd M Sabbe) """, ) @@ -6292,10 +6292,10 @@ 5 Cd u0 {2,D} 6 Cdd u0 {3,D} """, - thermo = u'Cds-Cds(Cds-Cds)(Cds-Cdd-Cd)', - shortDesc = u"""""", + thermo = 'Cds-Cds(Cds-Cds)(Cds-Cdd-Cd)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -6313,10 +6313,10 @@ 6 Cd u0 {3,D} 7 O2d u0 {4,D} """, - thermo = u'Cd-CdCs(CCO)', - shortDesc = u"""""", + thermo = 'Cd-CdCs(CCO)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -6335,9 +6335,9 @@ 7 S2d u0 {4,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -6355,10 +6355,10 @@ 6 Cd u0 {3,D} 7 C u0 {4,D} """, - thermo = u'Cds-Cds(Cds-Cds)(Cds-Cds)', - shortDesc = u"""""", + thermo = 'Cds-Cds(Cds-Cds)(Cds-Cds)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -6375,10 +6375,10 @@ 5 Cdd u0 {2,D} 6 Cdd u0 {3,D} """, - thermo = u'Cds-Cds(Cds-Cdd-Cd)(Cds-Cdd-Cd)', - shortDesc = u"""""", + thermo = 'Cds-Cds(Cds-Cdd-Cd)(Cds-Cdd-Cd)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -6397,10 +6397,10 @@ 7 O2d u0 {4,D} 8 O2d u0 {5,D} """, - thermo = u'Cds-Cds(Cds-Cds)(Cds-Cds)', - shortDesc = u"""""", + thermo = 'Cds-Cds(Cds-Cds)(Cds-Cds)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -6419,10 +6419,10 @@ 7 O2d u0 {4,D} 8 C u0 {5,D} """, - thermo = u'Cds-Cds(Cds-Cds)(Cds-Cdd-O2d)', - shortDesc = u"""""", + thermo = 'Cds-Cds(Cds-Cds)(Cds-Cdd-O2d)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -6442,9 +6442,9 @@ 8 S2d u0 {5,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -6464,9 +6464,9 @@ 8 C u0 {5,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -6485,10 +6485,10 @@ 7 C u0 {4,D} 8 C u0 {5,D} """, - thermo = u'Cds-Cds(Cds-Cds)(Cds-Cdd-Cd)', - shortDesc = u"""""", + thermo = 'Cds-Cds(Cds-Cds)(Cds-Cdd-Cd)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -6509,9 +6509,9 @@ H298 = (8.11,'kcal/mol','+|-',0.24), S298 = (-13.02,'cal/(mol*K)','+|-',0.12), ), - shortDesc = u"""Cd-CtCs RAMAN & GREEN JPCA 2002, 106, 11141-11149""", + shortDesc = """Cd-CtCs RAMAN & GREEN JPCA 2002, 106, 11141-11149""", longDesc = -u""" +""" """, ) @@ -6535,9 +6535,9 @@ H298 = (40.2,'kcal/mol','+|-',1.3), S298 = (17.9,'cal/(mol*K)','+|-',1.2), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -6552,10 +6552,10 @@ 3 Ct u0 {1,S} 4 [Cd,CO] u0 {1,S} """, - thermo = u'Cds-Cds(Cds-Cds)Ct', - shortDesc = u"""""", + thermo = 'Cds-Cds(Cds-Cds)Ct', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -6571,10 +6571,10 @@ 4 Ct u0 {1,S} 5 O2d u0 {2,D} """, - thermo = u'Cds-Cds(Cds-O2d)(Cds-Cds)', - shortDesc = u"""""", + thermo = 'Cds-Cds(Cds-O2d)(Cds-Cds)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -6590,10 +6590,10 @@ 4 Ct u0 {1,S} 5 C u0 {2,D} """, - thermo = u'Cds-Cds(Cds-Cds)Ct', - shortDesc = u"""""", + thermo = 'Cds-Cds(Cds-Cds)Ct', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -6615,9 +6615,9 @@ H298 = (7.54,'kcal/mol','+|-',0.24), S298 = (-14.65,'cal/(mol*K)','+|-',0.12), ), - shortDesc = u"""Cd-CtCd RAMAN & GREEN JPCA 2002, 106, 11141-11149""", + shortDesc = """Cd-CtCd RAMAN & GREEN JPCA 2002, 106, 11141-11149""", longDesc = -u""" +""" """, ) @@ -6633,10 +6633,10 @@ 4 Ct u0 {1,S} 5 Cdd u0 {2,D} """, - thermo = u'Cds-Cds(Cds-Cdd-Cd)Ct', - shortDesc = u"""""", + thermo = 'Cds-Cds(Cds-Cdd-Cd)Ct', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -6653,10 +6653,10 @@ 5 Ct u0 {1,S} 6 O2d u0 {3,D} """, - thermo = u'Cds-Cds(Cds-Cds)(Cds-Cdd-O2d)', - shortDesc = u"""""", + thermo = 'Cds-Cds(Cds-Cds)(Cds-Cdd-O2d)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -6674,9 +6674,9 @@ 6 S2d u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -6693,10 +6693,10 @@ 5 Ct u0 {1,S} 6 C u0 {3,D} """, - thermo = u'Cds-Cds(Cds-Cds)Ct', - shortDesc = u"""""", + thermo = 'Cds-Cds(Cds-Cds)Ct', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -6717,9 +6717,9 @@ H298 = (8.81,'kcal/mol','+|-',0.24), S298 = (-13.51,'cal/(mol*K)','+|-',0.12), ), - shortDesc = u"""Cd-CtCt RAMAN & GREEN JPCA 2002, 106, 11141-11149""", + shortDesc = """Cd-CtCt RAMAN & GREEN JPCA 2002, 106, 11141-11149""", longDesc = -u""" +""" """, ) @@ -6742,9 +6742,9 @@ H298 = (84.1,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -6765,9 +6765,9 @@ H298 = (8.64,'kcal/mol','+|-',0.24), S298 = (-14.6,'cal/(mol*K)','+|-',0.12), ), - shortDesc = u"""Cd-CbCs BENSON""", + shortDesc = """Cd-CbCs BENSON""", longDesc = -u""" +""" """, ) @@ -6782,10 +6782,10 @@ 3 Cb u0 {1,S} 4 [Cd,CO] u0 {1,S} """, - thermo = u'Cds-Cds(Cds-Cds)Cb', - shortDesc = u"""""", + thermo = 'Cds-Cds(Cds-Cds)Cb', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -6801,10 +6801,10 @@ 4 Cb u0 {1,S} 5 O2d u0 {2,D} """, - thermo = u'Cds-Cds(Cds-O2d)(Cds-Cds)', - shortDesc = u"""""", + thermo = 'Cds-Cds(Cds-O2d)(Cds-Cds)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -6820,10 +6820,10 @@ 4 Cb u0 {1,S} 5 C u0 {2,D} """, - thermo = u'Cds-Cds(Cds-Cds)Cb', - shortDesc = u"""""", + thermo = 'Cds-Cds(Cds-Cds)Cb', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -6845,9 +6845,9 @@ H298 = (7.18,'kcal/mol','+|-',0.24), S298 = (-16.5,'cal/(mol*K)','+|-',0.12), ), - shortDesc = u"""Cd-CbCd BOZZELLI =3D Cd/Cs/Cb + (Cd/Cs/Cd - Cd/Cs/Cs)""", + shortDesc = """Cd-CbCd BOZZELLI =3D Cd/Cs/Cb + (Cd/Cs/Cd - Cd/Cs/Cs)""", longDesc = -u""" +""" """, ) @@ -6863,10 +6863,10 @@ 4 Cb u0 {1,S} 5 Cdd u0 {2,D} """, - thermo = u'Cds-Cds(Cds-Cdd-Cd)Cb', - shortDesc = u"""""", + thermo = 'Cds-Cds(Cds-Cdd-Cd)Cb', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -6883,10 +6883,10 @@ 5 Cb u0 {1,S} 6 O2d u0 {3,D} """, - thermo = u'Cds-Cds(Cds-Cds)(Cds-Cdd-O2d)', - shortDesc = u"""""", + thermo = 'Cds-Cds(Cds-Cds)(Cds-Cdd-O2d)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -6904,9 +6904,9 @@ 6 S2d u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -6923,10 +6923,10 @@ 5 Cb u0 {1,S} 6 C u0 {3,D} """, - thermo = u'Cds-Cds(Cds-Cds)Cb', - shortDesc = u"""""", + thermo = 'Cds-Cds(Cds-Cds)Cb', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -6947,9 +6947,9 @@ H298 = (6.7,'kcal/mol','+|-',0.24), S298 = (-17.04,'cal/(mol*K)','+|-',0.12), ), - shortDesc = u"""Cd-CbCt Hf=3D est S,Cp mopac nov99""", + shortDesc = """Cd-CbCt Hf=3D est S,Cp mopac nov99""", longDesc = -u""" +""" """, ) @@ -6970,9 +6970,9 @@ H298 = (8,'kcal/mol','+|-',0.24), S298 = (-16.5,'cal/(mol*K)','+|-',0.12), ), - shortDesc = u"""Cd-CbCb BOZZELLI =3D Cd/Cs/Cb + (Cd/Cs/Cb - Cd/Cs/Cs)""", + shortDesc = """Cd-CbCb BOZZELLI =3D Cd/Cs/Cb + (Cd/Cs/Cb - Cd/Cs/Cs)""", longDesc = -u""" +""" """, ) @@ -6987,10 +6987,10 @@ 3 Cs u0 {1,S} 4 Cs u0 {1,S} """, - thermo = u'Cds-(Cdd-Cd)CsCs', - shortDesc = u"""""", + thermo = 'Cds-(Cdd-Cd)CsCs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -7012,9 +7012,9 @@ H298 = (0.5,'kJ/mol','+|-',4.06), S298 = (84.72,'J/(mol*K)','+|-',5.55), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -7033,9 +7033,9 @@ 5 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -7051,10 +7051,10 @@ 4 Cs u0 {1,S} 5 C u0 {2,D} """, - thermo = u'Cds-CdsCsCs', - shortDesc = u"""""", + thermo = 'Cds-CdsCsCs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -7069,10 +7069,10 @@ 3 [Cd,CO] u0 {1,S} 4 Cs u0 {1,S} """, - thermo = u'Cds-(Cdd-Cd)(Cds-Cds)Cs', - shortDesc = u"""""", + thermo = 'Cds-(Cdd-Cd)(Cds-Cds)Cs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -7089,10 +7089,10 @@ 5 O2d u0 {2,D} 6 O2d u0 {3,D} """, - thermo = u'Cds-(Cdd-O2d)CsCs', - shortDesc = u"""""", + thermo = 'Cds-(Cdd-O2d)CsCs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -7109,10 +7109,10 @@ 5 O2d u0 {2,D} 6 C u0 {3,D} """, - thermo = u'Cds-(Cdd-O2d)(Cds-Cds)Cs', - shortDesc = u"""""", + thermo = 'Cds-(Cdd-O2d)(Cds-Cds)Cs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -7129,10 +7129,10 @@ 5 O2d u0 {2,D} 6 Cd u0 {3,D} """, - thermo = u'Cds-(Cdd-O2d)CsCs', - shortDesc = u"""""", + thermo = 'Cds-(Cdd-O2d)CsCs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -7149,10 +7149,10 @@ 5 O2d u0 {2,D} 6 Cdd u0 {3,D} """, - thermo = u'Cds-(Cdd-O2d)(Cds-Cdd-Cd)Cs', - shortDesc = u"""""", + thermo = 'Cds-(Cdd-O2d)(Cds-Cdd-Cd)Cs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -7176,9 +7176,9 @@ H298 = (-2.07,'kcal/mol','+|-',0.24), S298 = (19.65,'cal/(mol*K)','+|-',0.12), ), - shortDesc = u"""{CCO/C/CCO} RAMAN & GREEN JPCA 2002, 106, 7937-7949""", + shortDesc = """{CCO/C/CCO} RAMAN & GREEN JPCA 2002, 106, 7937-7949""", longDesc = -u""" +""" """, ) @@ -7196,10 +7196,10 @@ 6 O2d u0 {3,D} 7 C u0 {4,D} """, - thermo = u'Cds-(Cdd-O2d)(Cds-Cds)Cs', - shortDesc = u"""""", + thermo = 'Cds-(Cdd-O2d)(Cds-Cds)Cs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -7217,9 +7217,9 @@ 6 C u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -7237,9 +7237,9 @@ 6 Cd u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -7257,9 +7257,9 @@ 6 Cdd u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -7278,9 +7278,9 @@ 7 S2d u0 {4,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -7299,9 +7299,9 @@ 7 C u0 {4,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -7318,10 +7318,10 @@ 5 C u0 {2,D} 6 C u0 {3,D} """, - thermo = u'Cds-(Cdd-Cd)(Cds-Cds)Cs', - shortDesc = u"""""", + thermo = 'Cds-(Cdd-Cd)(Cds-Cds)Cs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -7338,10 +7338,10 @@ 5 C u0 {2,D} 6 Cd u0 {3,D} """, - thermo = u'Cds-Cds(Cds-Cds)Cs', - shortDesc = u"""""", + thermo = 'Cds-Cds(Cds-Cds)Cs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -7358,10 +7358,10 @@ 5 C u0 {2,D} 6 Cdd u0 {3,D} """, - thermo = u'Cds-(Cdd-Cd)(Cds-Cdd-Cd)Cs', - shortDesc = u"""""", + thermo = 'Cds-(Cdd-Cd)(Cds-Cdd-Cd)Cs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -7379,10 +7379,10 @@ 6 C u0 {3,D} 7 O2d u0 {4,D} """, - thermo = u'Cd-CdCs(CCO)', - shortDesc = u"""""", + thermo = 'Cd-CdCs(CCO)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -7401,9 +7401,9 @@ 7 S2d u0 {4,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -7421,10 +7421,10 @@ 6 C u0 {3,D} 7 C u0 {4,D} """, - thermo = u'Cds-(Cdd-Cd)(Cds-Cds)Cs', - shortDesc = u"""""", + thermo = 'Cds-(Cdd-Cd)(Cds-Cds)Cs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -7439,10 +7439,10 @@ 3 [Cd,CO] u0 {1,S} 4 [Cd,CO] u0 {1,S} """, - thermo = u'Cds-(Cdd-Cd)(Cds-Cds)(Cds-Cds)', - shortDesc = u"""""", + thermo = 'Cds-(Cdd-Cd)(Cds-Cds)(Cds-Cds)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -7460,10 +7460,10 @@ 6 O2d u0 {3,D} 7 O2d u0 {4,D} """, - thermo = u'Cds-(Cdd-O2d)CsCs', - shortDesc = u"""""", + thermo = 'Cds-(Cdd-O2d)CsCs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -7481,10 +7481,10 @@ 6 C u0 {3,D} 7 O2d u0 {4,D} """, - thermo = u'Cds-(Cdd-O2d)(Cds-Cds)(Cds-O2d)', - shortDesc = u"""""", + thermo = 'Cds-(Cdd-O2d)(Cds-Cds)(Cds-O2d)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -7502,10 +7502,10 @@ 6 Cd u0 {3,D} 7 O2d u0 {4,D} """, - thermo = u'Cds-(Cdd-O2d)(Cds-O2d)Cs', - shortDesc = u"""""", + thermo = 'Cds-(Cdd-O2d)(Cds-O2d)Cs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -7523,10 +7523,10 @@ 6 Cdd u0 {3,D} 7 O2d u0 {4,D} """, - thermo = u'Cds-(Cdd-O2d)(Cds-Cdd-Cd)(Cds-O2d)', - shortDesc = u"""""", + thermo = 'Cds-(Cdd-O2d)(Cds-Cdd-Cd)(Cds-O2d)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -7545,10 +7545,10 @@ 7 O2d u0 {4,D} 8 O2d u0 {5,D} """, - thermo = u'Cds-(Cdd-O2d)(Cds-Cdd-O2d)Cs', - shortDesc = u"""""", + thermo = 'Cds-(Cdd-O2d)(Cds-Cdd-O2d)Cs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -7567,10 +7567,10 @@ 7 O2d u0 {4,D} 8 C u0 {5,D} """, - thermo = u'Cds-(Cdd-O2d)(Cds-Cds)(Cds-O2d)', - shortDesc = u"""""", + thermo = 'Cds-(Cdd-O2d)(Cds-Cds)(Cds-O2d)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -7588,10 +7588,10 @@ 6 C u0 {3,D} 7 C u0 {4,D} """, - thermo = u'Cds-(Cdd-O2d)(Cds-Cds)(Cds-Cds)', - shortDesc = u"""""", + thermo = 'Cds-(Cdd-O2d)(Cds-Cds)(Cds-Cds)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -7609,10 +7609,10 @@ 6 Cd u0 {3,D} 7 Cd u0 {4,D} """, - thermo = u'Cds-(Cdd-O2d)CsCs', - shortDesc = u"""""", + thermo = 'Cds-(Cdd-O2d)CsCs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -7630,10 +7630,10 @@ 6 Cdd u0 {3,D} 7 Cd u0 {4,D} """, - thermo = u'Cds-(Cdd-O2d)(Cds-Cdd-Cd)(Cds-Cds)', - shortDesc = u"""""", + thermo = 'Cds-(Cdd-O2d)(Cds-Cdd-Cd)(Cds-Cds)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -7652,10 +7652,10 @@ 7 Cd u0 {4,D} 8 O2d u0 {5,D} """, - thermo = u'Cds-(Cdd-O2d)(Cds-Cdd-O2d)Cs', - shortDesc = u"""""", + thermo = 'Cds-(Cdd-O2d)(Cds-Cdd-O2d)Cs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -7674,10 +7674,10 @@ 7 Cd u0 {4,D} 8 C u0 {5,D} """, - thermo = u'Cds-(Cdd-O2d)(Cds-Cds)(Cds-Cds)', - shortDesc = u"""""", + thermo = 'Cds-(Cdd-O2d)(Cds-Cds)(Cds-Cds)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -7695,10 +7695,10 @@ 6 Cdd u0 {3,D} 7 Cdd u0 {4,D} """, - thermo = u'Cds-(Cdd-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)', - shortDesc = u"""""", + thermo = 'Cds-(Cdd-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -7718,10 +7718,10 @@ 8 O2d u0 {5,D} 9 O2d u0 {6,D} """, - thermo = u'Cds-(Cdd-O2d)(Cds-Cds)(Cds-Cds)', - shortDesc = u"""""", + thermo = 'Cds-(Cdd-O2d)(Cds-Cds)(Cds-Cds)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -7741,10 +7741,10 @@ 8 O2d u0 {5,D} 9 C u0 {6,D} """, - thermo = u'Cds-(Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cds)', - shortDesc = u"""""", + thermo = 'Cds-(Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cds)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -7764,10 +7764,10 @@ 8 C u0 {5,D} 9 C u0 {6,D} """, - thermo = u'Cds-(Cdd-O2d)(Cds-Cds)(Cds-Cds)', - shortDesc = u"""""", + thermo = 'Cds-(Cdd-O2d)(Cds-Cds)(Cds-Cds)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -7785,10 +7785,10 @@ 6 O2d u0 {3,D} 7 O2d u0 {4,D} """, - thermo = u'Cds-Cds(Cds-O2d)(Cds-O2d)', - shortDesc = u"""""", + thermo = 'Cds-Cds(Cds-O2d)(Cds-O2d)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -7806,10 +7806,10 @@ 6 C u0 {4,D} 7 O2d u0 {3,D} """, - thermo = u'Cds-(Cdd-Cd)(Cds-O2d)(Cds-Cds)', - shortDesc = u"""""", + thermo = 'Cds-(Cdd-Cd)(Cds-O2d)(Cds-Cds)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -7827,10 +7827,10 @@ 6 Cd u0 {4,D} 7 O2d u0 {3,D} """, - thermo = u'Cds-Cds(Cds-O2d)(Cds-Cds)', - shortDesc = u"""""", + thermo = 'Cds-Cds(Cds-O2d)(Cds-Cds)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -7848,10 +7848,10 @@ 6 Cdd u0 {4,D} 7 O2d u0 {3,D} """, - thermo = u'Cds-(Cdd-Cd)(Cds-O2d)(Cds-Cdd-Cd)', - shortDesc = u"""""", + thermo = 'Cds-(Cdd-Cd)(Cds-O2d)(Cds-Cdd-Cd)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -7870,10 +7870,10 @@ 7 O2d u0 {4,D} 8 O2d u0 {5,D} """, - thermo = u'Cds-Cds(Cds-O2d)(Cds-Cdd-O2d)', - shortDesc = u"""""", + thermo = 'Cds-Cds(Cds-O2d)(Cds-Cdd-O2d)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -7892,10 +7892,10 @@ 7 O2d u0 {4,D} 8 C u0 {5,D} """, - thermo = u'Cds-(Cdd-Cd)(Cds-O2d)(Cds-Cds)', - shortDesc = u"""""", + thermo = 'Cds-(Cdd-Cd)(Cds-O2d)(Cds-Cds)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -7914,9 +7914,9 @@ 7 C u0 {4,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -7935,9 +7935,9 @@ 7 Cd u0 {4,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -7956,9 +7956,9 @@ 7 Cd u0 {4,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -7978,9 +7978,9 @@ 8 S2d u0 {5,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -8000,9 +8000,9 @@ 8 C u0 {5,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -8021,9 +8021,9 @@ 7 Cdd u0 {4,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -8044,9 +8044,9 @@ 9 S2d u0 {6,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -8067,9 +8067,9 @@ 9 C u0 {6,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -8090,9 +8090,9 @@ 9 C u0 {6,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -8110,10 +8110,10 @@ 6 C u0 {3,D} 7 C u0 {4,D} """, - thermo = u'Cds-(Cdd-Cd)(Cds-Cds)(Cds-Cds)', - shortDesc = u"""""", + thermo = 'Cds-(Cdd-Cd)(Cds-Cds)(Cds-Cds)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -8131,10 +8131,10 @@ 6 Cd u0 {3,D} 7 Cd u0 {4,D} """, - thermo = u'Cds-Cds(Cds-Cds)(Cds-Cds)', - shortDesc = u"""""", + thermo = 'Cds-Cds(Cds-Cds)(Cds-Cds)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -8152,10 +8152,10 @@ 6 Cdd u0 {3,D} 7 Cd u0 {4,D} """, - thermo = u'Cds-(Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cds)', - shortDesc = u"""""", + thermo = 'Cds-(Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cds)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -8174,10 +8174,10 @@ 7 Cd u0 {4,D} 8 O2d u0 {5,D} """, - thermo = u'Cds-Cds(Cds-Cds)(Cds-Cdd-O2d)', - shortDesc = u"""""", + thermo = 'Cds-Cds(Cds-Cds)(Cds-Cdd-O2d)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -8197,9 +8197,9 @@ 8 S2d u0 {5,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -8218,10 +8218,10 @@ 7 Cd u0 {4,D} 8 C u0 {5,D} """, - thermo = u'Cds-(Cdd-Cd)(Cds-Cds)(Cds-Cds)', - shortDesc = u"""""", + thermo = 'Cds-(Cdd-Cd)(Cds-Cds)(Cds-Cds)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -8239,10 +8239,10 @@ 6 Cdd u0 {3,D} 7 Cdd u0 {4,D} """, - thermo = u'Cds-(Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)', - shortDesc = u"""""", + thermo = 'Cds-(Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -8262,10 +8262,10 @@ 8 O2d u0 {5,D} 9 O2d u0 {6,D} """, - thermo = u'Cds-Cds(Cds-Cdd-O2d)(Cds-Cdd-O2d)', - shortDesc = u"""""", + thermo = 'Cds-Cds(Cds-Cdd-O2d)(Cds-Cdd-O2d)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -8285,10 +8285,10 @@ 8 O2d u0 {5,D} 9 C u0 {6,D} """, - thermo = u'Cds-(Cdd-Cd)(Cds-Cdd-O2d)(Cds-Cds)', - shortDesc = u"""""", + thermo = 'Cds-(Cdd-Cd)(Cds-Cdd-O2d)(Cds-Cds)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -8309,9 +8309,9 @@ 9 S2d u0 {6,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -8332,9 +8332,9 @@ 9 C u0 {6,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -8354,10 +8354,10 @@ 8 C u0 {5,D} 9 C u0 {6,D} """, - thermo = u'Cds-(Cdd-Cd)(Cds-Cds)(Cds-Cds)', - shortDesc = u"""""", + thermo = 'Cds-(Cdd-Cd)(Cds-Cds)(Cds-Cds)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -8372,10 +8372,10 @@ 3 Ct u0 {1,S} 4 Cs u0 {1,S} """, - thermo = u'Cds-(Cdd-Cd)CtCs', - shortDesc = u"""""", + thermo = 'Cds-(Cdd-Cd)CtCs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -8391,10 +8391,10 @@ 4 Cs u0 {1,S} 5 O2d u0 {2,D} """, - thermo = u'Cds-(Cdd-O2d)(Cds-Cds)Cs', - shortDesc = u"""""", + thermo = 'Cds-(Cdd-O2d)(Cds-Cds)Cs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -8411,9 +8411,9 @@ 5 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -8429,10 +8429,10 @@ 4 Cs u0 {1,S} 5 C u0 {2,D} """, - thermo = u'Cds-CdsCtCs', - shortDesc = u"""""", + thermo = 'Cds-CdsCtCs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -8447,10 +8447,10 @@ 3 Ct u0 {1,S} 4 [Cd,CO] u0 {1,S} """, - thermo = u'Cds-(Cdd-Cd)(Cds-Cds)Ct', - shortDesc = u"""""", + thermo = 'Cds-(Cdd-Cd)(Cds-Cds)Ct', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -8467,10 +8467,10 @@ 5 O2d u0 {2,D} 6 O2d u0 {3,D} """, - thermo = u'Cds-(Cdd-O2d)(Cds-Cds)(Cds-O2d)', - shortDesc = u"""""", + thermo = 'Cds-(Cdd-O2d)(Cds-Cds)(Cds-O2d)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -8487,10 +8487,10 @@ 5 O2d u0 {2,D} 6 C u0 {3,D} """, - thermo = u'Cds-(Cdd-O2d)(Cds-Cds)Ct', - shortDesc = u"""""", + thermo = 'Cds-(Cdd-O2d)(Cds-Cds)Ct', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -8507,10 +8507,10 @@ 5 O2d u0 {2,D} 6 Cd u0 {3,D} """, - thermo = u'Cds-(Cdd-O2d)(Cds-Cds)(Cds-Cds)', - shortDesc = u"""""", + thermo = 'Cds-(Cdd-O2d)(Cds-Cds)(Cds-Cds)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -8527,10 +8527,10 @@ 5 O2d u0 {2,D} 6 Cdd u0 {3,D} """, - thermo = u'Cds-(Cdd-O2d)(Cds-Cdd-Cd)Ct', - shortDesc = u"""""", + thermo = 'Cds-(Cdd-O2d)(Cds-Cdd-Cd)Ct', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -8548,10 +8548,10 @@ 6 O2d u0 {3,D} 7 O2d u0 {4,D} """, - thermo = u'Cds-(Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cds)', - shortDesc = u"""""", + thermo = 'Cds-(Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cds)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -8569,10 +8569,10 @@ 6 O2d u0 {3,D} 7 C u0 {4,D} """, - thermo = u'Cds-(Cdd-O2d)(Cds-Cds)Ct', - shortDesc = u"""""", + thermo = 'Cds-(Cdd-O2d)(Cds-Cds)Ct', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -8590,9 +8590,9 @@ 6 C u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -8610,9 +8610,9 @@ 6 Cd u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -8630,9 +8630,9 @@ 6 Cdd u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -8651,9 +8651,9 @@ 7 S2d u0 {4,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -8672,9 +8672,9 @@ 7 C u0 {4,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -8691,10 +8691,10 @@ 5 C u0 {2,D} 6 C u0 {3,D} """, - thermo = u'Cds-(Cdd-Cd)(Cds-Cds)Ct', - shortDesc = u"""""", + thermo = 'Cds-(Cdd-Cd)(Cds-Cds)Ct', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -8711,10 +8711,10 @@ 5 C u0 {2,D} 6 Cd u0 {3,D} """, - thermo = u'Cds-Cds(Cds-Cds)Ct', - shortDesc = u"""""", + thermo = 'Cds-Cds(Cds-Cds)Ct', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -8731,10 +8731,10 @@ 5 C u0 {2,D} 6 Cdd u0 {3,D} """, - thermo = u'Cds-(Cdd-Cd)(Cds-Cdd-Cd)Ct', - shortDesc = u"""""", + thermo = 'Cds-(Cdd-Cd)(Cds-Cdd-Cd)Ct', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -8752,10 +8752,10 @@ 6 C u0 {3,D} 7 O2d u0 {4,D} """, - thermo = u'Cds-Cds(Cds-Cdd-O2d)Ct', - shortDesc = u"""""", + thermo = 'Cds-Cds(Cds-Cdd-O2d)Ct', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -8774,9 +8774,9 @@ 7 S2d u0 {4,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -8794,10 +8794,10 @@ 6 C u0 {3,D} 7 C u0 {4,D} """, - thermo = u'Cds-(Cdd-Cd)(Cds-Cds)Ct', - shortDesc = u"""""", + thermo = 'Cds-(Cdd-Cd)(Cds-Cds)Ct', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -8812,10 +8812,10 @@ 3 Ct u0 {1,S} 4 Ct u0 {1,S} """, - thermo = u'Cds-(Cdd-Cd)CtCt', - shortDesc = u"""""", + thermo = 'Cds-(Cdd-Cd)CtCt', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -8831,10 +8831,10 @@ 4 Ct u0 {1,S} 5 O2d u0 {2,D} """, - thermo = u'Cds-(Cdd-O2d)(Cds-Cds)(Cds-Cds)', - shortDesc = u"""""", + thermo = 'Cds-(Cdd-O2d)(Cds-Cds)(Cds-Cds)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -8851,9 +8851,9 @@ 5 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -8869,10 +8869,10 @@ 4 Ct u0 {1,S} 5 C u0 {2,D} """, - thermo = u'Cds-CdsCtCt', - shortDesc = u"""""", + thermo = 'Cds-CdsCtCt', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -8887,10 +8887,10 @@ 3 Cb u0 {1,S} 4 Cs u0 {1,S} """, - thermo = u'Cds-(Cdd-Cd)CbCs', - shortDesc = u"""""", + thermo = 'Cds-(Cdd-Cd)CbCs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -8906,10 +8906,10 @@ 4 Cs u0 {1,S} 5 O2d u0 {2,D} """, - thermo = u'Cds-(Cdd-O2d)(Cds-Cds)Cs', - shortDesc = u"""""", + thermo = 'Cds-(Cdd-O2d)(Cds-Cds)Cs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -8926,9 +8926,9 @@ 5 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -8944,10 +8944,10 @@ 4 Cs u0 {1,S} 5 C u0 {2,D} """, - thermo = u'Cds-CdsCbCs', - shortDesc = u"""""", + thermo = 'Cds-CdsCbCs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -8962,10 +8962,10 @@ 3 Cb u0 {1,S} 4 [Cd,CO] u0 {1,S} """, - thermo = u'Cds-(Cdd-Cd)(Cds-Cds)Cb', - shortDesc = u"""""", + thermo = 'Cds-(Cdd-Cd)(Cds-Cds)Cb', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -8982,10 +8982,10 @@ 5 O2d u0 {2,D} 6 O2d u0 {3,D} """, - thermo = u'Cds-(Cdd-O2d)(Cds-Cds)(Cds-O2d)', - shortDesc = u"""""", + thermo = 'Cds-(Cdd-O2d)(Cds-Cds)(Cds-O2d)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -9002,10 +9002,10 @@ 5 O2d u0 {2,D} 6 C u0 {3,D} """, - thermo = u'Cds-(Cdd-O2d)(Cds-Cds)Cb', - shortDesc = u"""""", + thermo = 'Cds-(Cdd-O2d)(Cds-Cds)Cb', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -9022,10 +9022,10 @@ 5 O2d u0 {2,D} 6 Cd u0 {3,D} """, - thermo = u'Cds-(Cdd-O2d)(Cds-Cds)(Cds-Cds)', - shortDesc = u"""""", + thermo = 'Cds-(Cdd-O2d)(Cds-Cds)(Cds-Cds)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -9042,10 +9042,10 @@ 5 O2d u0 {2,D} 6 Cdd u0 {3,D} """, - thermo = u'Cds-(Cdd-O2d)(Cds-Cdd-Cd)Cb', - shortDesc = u"""""", + thermo = 'Cds-(Cdd-O2d)(Cds-Cdd-Cd)Cb', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -9063,10 +9063,10 @@ 6 O2d u0 {3,D} 7 O2d u0 {4,D} """, - thermo = u'Cds-(Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cds)', - shortDesc = u"""""", + thermo = 'Cds-(Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cds)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -9084,10 +9084,10 @@ 6 O2d u0 {3,D} 7 C u0 {4,D} """, - thermo = u'Cds-(Cdd-O2d)(Cds-Cds)Cb', - shortDesc = u"""""", + thermo = 'Cds-(Cdd-O2d)(Cds-Cds)Cb', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -9105,9 +9105,9 @@ 6 C u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -9125,9 +9125,9 @@ 6 Cd u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -9145,9 +9145,9 @@ 6 Cdd u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -9166,9 +9166,9 @@ 7 S2d u0 {4,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -9187,9 +9187,9 @@ 7 C u0 {4,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -9206,10 +9206,10 @@ 5 C u0 {2,D} 6 C u0 {3,D} """, - thermo = u'Cds-(Cdd-Cd)(Cds-Cds)Cb', - shortDesc = u"""""", + thermo = 'Cds-(Cdd-Cd)(Cds-Cds)Cb', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -9226,10 +9226,10 @@ 5 C u0 {2,D} 6 Cd u0 {3,D} """, - thermo = u'Cds-Cds(Cds-Cds)Cb', - shortDesc = u"""""", + thermo = 'Cds-Cds(Cds-Cds)Cb', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -9246,10 +9246,10 @@ 5 C u0 {2,D} 6 Cdd u0 {3,D} """, - thermo = u'Cds-(Cdd-Cd)(Cds-Cdd-Cd)Cb', - shortDesc = u"""""", + thermo = 'Cds-(Cdd-Cd)(Cds-Cdd-Cd)Cb', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -9267,10 +9267,10 @@ 6 C u0 {3,D} 7 O2d u0 {4,D} """, - thermo = u'Cds-Cds(Cds-Cdd-O2d)Cb', - shortDesc = u"""""", + thermo = 'Cds-Cds(Cds-Cdd-O2d)Cb', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -9289,9 +9289,9 @@ 7 S2d u0 {4,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -9309,10 +9309,10 @@ 6 C u0 {3,D} 7 C u0 {4,D} """, - thermo = u'Cds-(Cdd-Cd)(Cds-Cds)Cb', - shortDesc = u"""""", + thermo = 'Cds-(Cdd-Cd)(Cds-Cds)Cb', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -9327,10 +9327,10 @@ 3 Cb u0 {1,S} 4 Ct u0 {1,S} """, - thermo = u'Cds-(Cdd-Cd)CbCt', - shortDesc = u"""""", + thermo = 'Cds-(Cdd-Cd)CbCt', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -9346,10 +9346,10 @@ 4 Ct u0 {1,S} 5 O2d u0 {2,D} """, - thermo = u'Cds-(Cdd-O2d)(Cds-Cds)Ct', - shortDesc = u"""""", + thermo = 'Cds-(Cdd-O2d)(Cds-Cds)Ct', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -9366,9 +9366,9 @@ 5 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -9384,10 +9384,10 @@ 4 Ct u0 {1,S} 5 C u0 {2,D} """, - thermo = u'Cds-CdsCbCt', - shortDesc = u"""""", + thermo = 'Cds-CdsCbCt', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -9402,10 +9402,10 @@ 3 Cb u0 {1,S} 4 Cb u0 {1,S} """, - thermo = u'Cds-(Cdd-Cd)CbCb', - shortDesc = u"""""", + thermo = 'Cds-(Cdd-Cd)CbCb', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -9421,10 +9421,10 @@ 4 Cb u0 {1,S} 5 O2d u0 {2,D} """, - thermo = u'Cds-(Cdd-O2d)(Cds-Cds)(Cds-Cds)', - shortDesc = u"""""", + thermo = 'Cds-(Cdd-O2d)(Cds-Cds)(Cds-Cds)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -9441,9 +9441,9 @@ 5 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -9459,10 +9459,10 @@ 4 Cb u0 {1,S} 5 C u0 {2,D} """, - thermo = u'Cds-CdsCbCb', - shortDesc = u"""""", + thermo = 'Cds-CdsCbCb', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -9480,9 +9480,9 @@ 6 S2d u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -9501,9 +9501,9 @@ 7 S2d u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -9522,9 +9522,9 @@ 7 S2d u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -9543,9 +9543,9 @@ 7 S2d u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -9565,9 +9565,9 @@ 8 C u0 {5,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -9587,9 +9587,9 @@ 8 S2d u0 {5,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -9607,9 +9607,9 @@ 6 S2d u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -9627,9 +9627,9 @@ 6 S2d u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -9647,9 +9647,9 @@ 6 S2d u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -9668,9 +9668,9 @@ 7 S2d u0 {4,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -9689,9 +9689,9 @@ 7 S2d u0 {4,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -9710,9 +9710,9 @@ 7 S2d u0 {4,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -9731,9 +9731,9 @@ 7 S2d u0 {4,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -9753,9 +9753,9 @@ 8 S2d u0 {5,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -9775,9 +9775,9 @@ 8 C u0 {5,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -9794,9 +9794,9 @@ 5 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -9813,9 +9813,9 @@ 5 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -9837,9 +9837,9 @@ H298 = (10.34,'kcal/mol'), S298 = (-11.67,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", + shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = -u""" +""" """, ) @@ -9857,9 +9857,9 @@ 6 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -9877,9 +9877,9 @@ 6 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -9897,9 +9897,9 @@ 6 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -9918,9 +9918,9 @@ 7 C u0 {4,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -9939,9 +9939,9 @@ 7 S2d u0 {4,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -9960,9 +9960,9 @@ 7 S2d u0 {4,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -9984,9 +9984,9 @@ H298 = (39,'kJ/mol','+|-',4.82), S298 = (-51.26,'J/(mol*K)','+|-',6.6), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -10011,9 +10011,9 @@ H298 = (41.6,'kJ/mol','+|-',6.82), S298 = (-48.01,'J/(mol*K)','+|-',9.33), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -10036,9 +10036,9 @@ H298 = (0,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -10061,9 +10061,9 @@ H298 = (2.2,'kcal/mol','+|-',1.4), S298 = (7.1,'cal/(mol*K)','+|-',1.3), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -10088,9 +10088,9 @@ H298 = (2,'kcal/mol','+|-',1.3), S298 = (44.3,'cal/(mol*K)','+|-',1.2), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -10111,9 +10111,9 @@ H298 = (0,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -10136,9 +10136,9 @@ H298 = (3.5,'kcal/mol','+|-',1.4), S298 = (-14.1,'cal/(mol*K)','+|-',1.3), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -10163,9 +10163,9 @@ H298 = (2.3,'kcal/mol','+|-',1.3), S298 = (24,'cal/(mol*K)','+|-',1.2), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -10181,9 +10181,9 @@ 4 S2s u0 {1,S} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -10199,9 +10199,9 @@ 4 H u0 {1,S} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -10222,9 +10222,9 @@ H298 = (27.32,'kcal/mol'), S298 = (37.56,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", + shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = -u""" +""" """, ) @@ -10245,9 +10245,9 @@ H298 = (24.05,'kcal/mol'), S298 = (34.35,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", + shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = -u""" +""" """, ) @@ -10264,9 +10264,9 @@ 5 [Cd,Cdd,CO] u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -10283,9 +10283,9 @@ 5 Cdd u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -10303,9 +10303,9 @@ 6 C u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -10323,9 +10323,9 @@ 6 S2d u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -10342,9 +10342,9 @@ 5 Cd u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -10365,9 +10365,9 @@ H298 = (30.83,'kcal/mol'), S298 = (37.16,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", + shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = -u""" +""" """, ) @@ -10388,9 +10388,9 @@ H298 = (24.71,'kcal/mol'), S298 = (34.15,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", + shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = -u""" +""" """, ) @@ -10412,9 +10412,9 @@ H298 = (26.96,'kcal/mol'), S298 = (35.65,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", + shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = -u""" +""" """, ) @@ -10430,9 +10430,9 @@ 4 C u0 {1,S} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -10448,9 +10448,9 @@ 4 Cd u0 {1,S} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -10467,9 +10467,9 @@ 5 [Cd,Cdd,CO] u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -10486,9 +10486,9 @@ 5 Cd u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -10505,9 +10505,9 @@ 5 Cdd u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -10525,9 +10525,9 @@ 6 S2d u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -10545,9 +10545,9 @@ 6 C u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -10563,9 +10563,9 @@ 4 Ct u0 {1,S} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -10581,9 +10581,9 @@ 4 Cb u0 {1,S} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -10599,9 +10599,9 @@ 4 Cd u0 {1,S} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -10619,9 +10619,9 @@ 6 [Cd,Cdd,CO] u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -10639,9 +10639,9 @@ 6 Cd u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -10660,9 +10660,9 @@ 7 C u0 {4,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -10681,9 +10681,9 @@ 7 S2d u0 {4,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -10701,9 +10701,9 @@ 6 Cd u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -10721,9 +10721,9 @@ 6 Cdd u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -10743,9 +10743,9 @@ 8 C u0 {5,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -10765,9 +10765,9 @@ 8 S2d u0 {5,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -10787,9 +10787,9 @@ 8 S2d u0 {5,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -10805,9 +10805,9 @@ 4 Cd u0 {1,S} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -10824,9 +10824,9 @@ 5 [Cd,Cdd,CO] u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -10843,9 +10843,9 @@ 5 Cd u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -10862,9 +10862,9 @@ 5 Cdd u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -10882,9 +10882,9 @@ 6 C u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -10902,9 +10902,9 @@ 6 S2d u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -10920,9 +10920,9 @@ 4 Ct u0 {1,S} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -10943,9 +10943,9 @@ H298 = (27.2,'kcal/mol'), S298 = (18,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", + shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = -u""" +""" """, ) @@ -10966,9 +10966,9 @@ H298 = (26.19,'kcal/mol'), S298 = (13.44,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", + shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = -u""" +""" """, ) @@ -10985,9 +10985,9 @@ 5 [Cd,Cdd,CO] u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -11004,9 +11004,9 @@ 5 Cd u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -11023,9 +11023,9 @@ 5 Cdd u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -11043,9 +11043,9 @@ 6 S2d u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -11063,9 +11063,9 @@ 6 C u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -11086,9 +11086,9 @@ H298 = (30.12,'kcal/mol'), S298 = (17.46,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", + shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = -u""" +""" """, ) @@ -11109,9 +11109,9 @@ H298 = (26.6,'kcal/mol'), S298 = (14.55,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", + shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = -u""" +""" """, ) @@ -11133,9 +11133,9 @@ H298 = (27.48,'kcal/mol'), S298 = (16.58,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", + shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = -u""" +""" """, ) @@ -11152,9 +11152,9 @@ 5 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -11171,9 +11171,9 @@ 5 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -11191,9 +11191,9 @@ 6 S2d u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -11212,9 +11212,9 @@ 7 S2d u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -11233,9 +11233,9 @@ 7 S2d u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -11253,9 +11253,9 @@ 6 S2d u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -11273,9 +11273,9 @@ 6 S2d u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -11292,9 +11292,9 @@ 5 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -11315,9 +11315,9 @@ H298 = (27.71,'kcal/mol'), S298 = (56.51,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", + shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = -u""" +""" """, ) @@ -11338,9 +11338,9 @@ H298 = (21.55,'kcal/mol'), S298 = (34.41,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", + shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = -u""" +""" """, ) @@ -11355,10 +11355,10 @@ 3 C u0 {1,S} 4 S2s u0 {1,S} """, - thermo = u'C=S-CsSs', - shortDesc = u"""""", + thermo = 'C=S-CsSs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -11374,9 +11374,9 @@ 4 S2s u0 {1,S} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -11392,9 +11392,9 @@ 4 S2s u0 {1,S} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -11411,9 +11411,9 @@ 5 [Cd,Cdd,CO] u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -11430,9 +11430,9 @@ 5 Cd u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -11449,9 +11449,9 @@ 5 Cdd u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -11469,9 +11469,9 @@ 6 C u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -11489,9 +11489,9 @@ 6 S2d u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -11507,9 +11507,9 @@ 4 S2s u0 {1,S} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -11530,9 +11530,9 @@ H298 = (21.35,'kcal/mol'), S298 = (14.52,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", + shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = -u""" +""" """, ) @@ -11549,9 +11549,9 @@ 5 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -11572,9 +11572,9 @@ H298 = (2.85,'kcal/mol'), S298 = (30.14,'cal/(mol*K)'), ), - shortDesc = u"""CAC 1d-HR calc""", + shortDesc = """CAC 1d-HR calc""", longDesc = -u""" +""" """, ) @@ -11595,9 +11595,9 @@ H298 = (-1.32,'kcal/mol'), S298 = (8.62,'cal/(mol*K)'), ), - shortDesc = u"""CAC 1d-HR calc""", + shortDesc = """CAC 1d-HR calc""", longDesc = -u""" +""" """, ) @@ -11618,9 +11618,9 @@ H298 = (-22.72,'kcal/mol'), S298 = (2.67,'cal/(mol*K)'), ), - shortDesc = u"""CAC CBS-QB3 1Dhr calc""", + shortDesc = """CAC CBS-QB3 1Dhr calc""", longDesc = -u""" +""" """, ) @@ -11632,10 +11632,10 @@ """ 1 * Cs u0 """, - thermo = u'Cs-CsCsCsCs', - shortDesc = u"""""", + thermo = 'Cs-CsCsCsCs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -11657,9 +11657,9 @@ H298 = (0,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -11681,9 +11681,9 @@ H298 = (-10.08,'kcal/mol'), S298 = (30.41,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -11705,9 +11705,9 @@ H298 = (0,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -11730,9 +11730,9 @@ H298 = (-5.7,'kcal/mol','+|-',1.3), S298 = (30.4,'cal/(mol*K)','+|-',1.2), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -11755,9 +11755,9 @@ H298 = (-9,'kcal/mol','+|-',0.8), S298 = (30.2,'cal/(mol*K)','+|-',0.8), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -11779,9 +11779,9 @@ H298 = (0,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -11803,9 +11803,9 @@ H298 = (-6.6,'kcal/mol'), S298 = (9.8,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -11827,9 +11827,9 @@ H298 = (0,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -11852,9 +11852,9 @@ H298 = (-5.5,'kcal/mol','+|-',0.8), S298 = (9.4,'cal/(mol*K)','+|-',0.8), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -11877,9 +11877,9 @@ H298 = (21.4,'kcal/mol','+|-',1.3), S298 = (44.3,'cal/(mol*K)','+|-',1.2), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -11902,9 +11902,9 @@ H298 = (-2.9,'kcal/mol','+|-',1.7), S298 = (8.6,'cal/(mol*K)','+|-',1.6), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -11926,9 +11926,9 @@ H298 = (0,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -11952,9 +11952,9 @@ H298 = (-14.8,'kcal/mol','+|-',1.3), S298 = (48.9,'cal/(mol*K)','+|-',1.2), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -11976,9 +11976,9 @@ H298 = (0,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -12000,9 +12000,9 @@ H298 = (-5.2,'kcal/mol'), S298 = (-11.7,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -12024,9 +12024,9 @@ H298 = (0,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -12049,9 +12049,9 @@ H298 = (23.4,'kcal/mol','+|-',1.3), S298 = (23.1,'cal/(mol*K)','+|-',1.2), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -12073,9 +12073,9 @@ H298 = (0,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -12099,9 +12099,9 @@ H298 = (-13.9,'kcal/mol','+|-',1.3), S298 = (27.5,'cal/(mol*K)','+|-',1.2), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -12123,9 +12123,9 @@ H298 = (0,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -12147,9 +12147,9 @@ H298 = (-3.2,'kcal/mol'), S298 = (-34.1,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -12172,9 +12172,9 @@ H298 = (-3.3,'kcal/mol'), S298 = (-11.7,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -12197,9 +12197,9 @@ H298 = (-1.9,'kcal/mol'), S298 = (-34.7,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -12221,9 +12221,9 @@ H298 = (0,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -12246,9 +12246,9 @@ H298 = (24.1,'kcal/mol','+|-',1.3), S298 = (1.2,'cal/(mol*K)','+|-',1.2), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -12270,9 +12270,9 @@ H298 = (0,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -12296,9 +12296,9 @@ H298 = (-12.7,'kcal/mol','+|-',1.3), S298 = (5.2,'cal/(mol*K)','+|-',1.2), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -12320,9 +12320,9 @@ H298 = (0,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -12344,9 +12344,9 @@ H298 = (0,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -12368,9 +12368,9 @@ H298 = (0,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -12396,9 +12396,9 @@ H298 = (-14.9,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -12420,9 +12420,9 @@ H298 = (-17.9,'kcal/mol','+|-',0.1), S298 = (49.41,'cal/(mol*K)','+|-',0.05), ), - shortDesc = u"""CHEMKIN DATABASE S(group) = S(CH4) + Rln(12)""", + shortDesc = """CHEMKIN DATABASE S(group) = S(CH4) + Rln(12)""", longDesc = -u""" +""" """, ) @@ -12438,10 +12438,10 @@ 4 H u0 {1,S} 5 H u0 {1,S} """, - thermo = u'Cs-CsHHH', - shortDesc = u"""""", + thermo = 'Cs-CsHHH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -12463,9 +12463,9 @@ H298 = (-10.2,'kcal/mol','+|-',0.12), S298 = (30.41,'cal/(mol*K)','+|-',0.08), ), - shortDesc = u"""Cs-CsHHH BENSON""", + shortDesc = """Cs-CsHHH BENSON""", longDesc = -u""" +""" """, ) @@ -12481,10 +12481,10 @@ 4 H u0 {1,S} 5 H u0 {1,S} """, - thermo = u'Cs-(Cds-Cds)HHH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)HHH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -12507,9 +12507,9 @@ H298 = (-42.9,'kJ/mol'), S298 = (127.12,'J/(mol*K)'), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -12528,10 +12528,10 @@ 5 H u0 {1,S} 6 C u0 {2,D} """, - thermo = u'Cs-(Cds-Cds)HHH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)HHH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -12554,9 +12554,9 @@ H298 = (-10.2,'kcal/mol','+|-',0.08), S298 = (30.41,'cal/(mol*K)','+|-',0.04), ), - shortDesc = u"""Cs-CdHHH BENSON (Assigned Cs-CsHHH)""", + shortDesc = """Cs-CdHHH BENSON (Assigned Cs-CsHHH)""", longDesc = -u""" +""" """, ) @@ -12573,10 +12573,10 @@ 5 H u0 {1,S} 6 Cdd u0 {2,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)HHH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-Cd)HHH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -12600,9 +12600,9 @@ H298 = (-42.9,'kJ/mol'), S298 = (127.12,'J/(mol*K)'), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -12623,9 +12623,9 @@ 7 S2d u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -12643,10 +12643,10 @@ 6 H u0 {1,S} 7 C u0 {3,D} """, - thermo = u'Cs-(Cds-Cds)HHH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)HHH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -12669,9 +12669,9 @@ H298 = (-10.2,'kcal/mol'), S298 = (30.4,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -12693,9 +12693,9 @@ H298 = (-10.2,'kcal/mol','+|-',0.15), S298 = (30.41,'cal/(mol*K)','+|-',0.08), ), - shortDesc = u"""Cs-CtHHH BENSON (Assigned Cs-CsHHH)""", + shortDesc = """Cs-CtHHH BENSON (Assigned Cs-CsHHH)""", longDesc = -u""" +""" """, ) @@ -12718,9 +12718,9 @@ H298 = (17.7,'kcal/mol','+|-',1.9), S298 = (60.2,'cal/(mol*K)','+|-',1.7), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -12742,9 +12742,9 @@ H298 = (-10.2,'kcal/mol','+|-',0.18), S298 = (30.41,'cal/(mol*K)','+|-',0.14), ), - shortDesc = u"""Cs-CbHHH BENSON (Assigned Cs-CsHHH)""", + shortDesc = """Cs-CbHHH BENSON (Assigned Cs-CsHHH)""", longDesc = -u""" +""" """, ) @@ -12767,9 +12767,9 @@ H298 = (-10.25,'kcal/mol'), S298 = (30.4,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", + shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = -u""" +""" """, ) @@ -12791,9 +12791,9 @@ H298 = (-42.9,'kJ/mol'), S298 = (127.12,'J/(mol*K)'), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -12817,9 +12817,9 @@ H298 = (-67.5,'kJ/mol','+|-',4.92), S298 = (17.89,'J/(mol*K)','+|-',6.74), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -12843,9 +12843,9 @@ H298 = (-21.23,'kcal/mol','+|-',0.2), S298 = (-12.07,'cal/(mol*K)','+|-',0.1), ), - shortDesc = u"""Cs-OOOH BOZZELLI del C/C2/O - C/C3/O, series !!!WARNING! Cp1500 value taken as Cp1000""", + shortDesc = """Cs-OOOH BOZZELLI del C/C2/O - C/C3/O, series !!!WARNING! Cp1500 value taken as Cp1000""", longDesc = -u""" +""" """, ) @@ -12867,9 +12867,9 @@ H298 = (-11.58,'kcal/mol'), S298 = (4.58,'cal/(mol*K)'), ), - shortDesc = u"""CAC CBS-QB3 1DHR CAC""", + shortDesc = """CAC CBS-QB3 1DHR CAC""", longDesc = -u""" +""" """, ) @@ -12891,9 +12891,9 @@ H298 = (-19.72,'kcal/mol'), S298 = (-13.26,'cal/(mol*K)'), ), - shortDesc = u"""CAC calc 1D-HR""", + shortDesc = """CAC calc 1D-HR""", longDesc = -u""" +""" """, ) @@ -12915,9 +12915,9 @@ H298 = (-10.25,'kcal/mol'), S298 = (30.4,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", + shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = -u""" +""" """, ) @@ -12939,9 +12939,9 @@ H298 = (-6.21,'kcal/mol'), S298 = (6.14,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", + shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = -u""" +""" """, ) @@ -12963,9 +12963,9 @@ H298 = (-2.78,'kcal/mol'), S298 = (-15.38,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", + shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = -u""" +""" """, ) @@ -12981,10 +12981,10 @@ 4 H u0 {1,S} 5 H u0 {1,S} """, - thermo = u'Cs-CsCsHH', - shortDesc = u"""""", + thermo = 'Cs-CsCsHH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -13006,9 +13006,9 @@ H298 = (-4.93,'kcal/mol','+|-',0.05), S298 = (9.42,'cal/(mol*K)','+|-',0.13), ), - shortDesc = u"""Cs-CsCsHH BENSON""", + shortDesc = """Cs-CsCsHH BENSON""", longDesc = -u""" +""" """, ) @@ -13024,10 +13024,10 @@ 4 H u0 {1,S} 5 H u0 {1,S} """, - thermo = u'Cs-(Cds-Cds)CsHH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)CsHH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -13050,9 +13050,9 @@ H298 = (-21.5,'kJ/mol','+|-',1.3), S298 = (40.32,'J/(mol*K)','+|-',1.78), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -13071,10 +13071,10 @@ 5 H u0 {1,S} 6 C u0 {2,D} """, - thermo = u'Cs-(Cds-Cds)CsHH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)CsHH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -13097,9 +13097,9 @@ H298 = (-4.76,'kcal/mol','+|-',0.16), S298 = (9.8,'cal/(mol*K)','+|-',0.1), ), - shortDesc = u"""Cs-CdCsHH BENSON""", + shortDesc = """Cs-CdCsHH BENSON""", longDesc = -u""" +""" """, ) @@ -13116,10 +13116,10 @@ 5 H u0 {1,S} 6 Cdd u0 {2,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)CsHH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-Cd)CsHH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -13143,9 +13143,9 @@ H298 = (-5.723,'kcal/mol','+|-',0.16), S298 = (9.37,'cal/(mol*K)','+|-',0.1), ), - shortDesc = u"""{C/C/H2/CCO} RAMAN & GREEN JPCA 2002, 106, 7937-7949""", + shortDesc = """{C/C/H2/CCO} RAMAN & GREEN JPCA 2002, 106, 7937-7949""", longDesc = -u""" +""" """, ) @@ -13164,9 +13164,9 @@ 7 S2d u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -13184,10 +13184,10 @@ 6 H u0 {1,S} 7 C u0 {3,D} """, - thermo = u'Cs-(Cds-Cds)CsHH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)CsHH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -13211,9 +13211,9 @@ H298 = (-5.1,'kcal/mol','+|-',1.7), S298 = (10.1,'cal/(mol*K)','+|-',1.6), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -13229,10 +13229,10 @@ 4 H u0 {1,S} 5 H u0 {1,S} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)HH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)HH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -13256,9 +13256,9 @@ H298 = (-10,'kJ/mol','+|-',3.57), S298 = (40.1,'J/(mol*K)','+|-',4.88), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -13284,9 +13284,9 @@ H298 = (-16.9,'kJ/mol','+|-',2.85), S298 = (40.18,'J/(mol*K)','+|-',3.9), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -13312,9 +13312,9 @@ H298 = (-3.8,'kcal/mol','+|-',0.16), S298 = (6.31,'cal/(mol*K)','+|-',0.1), ), - shortDesc = u"""Cs-COCdHH BENSON Hf, Mopac =3D S,Cp nov99 !!!WARNING! Cp1500 value taken as Cp1000""", + shortDesc = """Cs-COCdHH BENSON Hf, Mopac =3D S,Cp nov99 !!!WARNING! Cp1500 value taken as Cp1000""", longDesc = -u""" +""" """, ) @@ -13332,10 +13332,10 @@ 6 Cdd u0 {3,D} 7 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cdd-Cd)HH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cdd-Cd)HH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -13354,10 +13354,10 @@ 7 O2d u0 {3,D} 8 O2d u0 {4,D} """, - thermo = u'Cs-(Cds-Cdd-O2d)CsHH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-O2d)CsHH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -13376,10 +13376,10 @@ 7 O2d u0 {3,D} 8 C u0 {4,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cds)HH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cds)HH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -13397,10 +13397,10 @@ 6 C u0 {2,D} 7 C u0 {3,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)HH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)HH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -13424,9 +13424,9 @@ H298 = (-4.29,'kcal/mol','+|-',0.16), S298 = (10.2,'cal/(mol*K)','+|-',0.1), ), - shortDesc = u"""Cs-CdCdHH BENSON""", + shortDesc = """Cs-CdCdHH BENSON""", longDesc = -u""" +""" """, ) @@ -13444,10 +13444,10 @@ 6 Cdd u0 {2,D} 7 Cd u0 {3,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cds)HH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cds)HH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -13467,9 +13467,9 @@ 8 S2d u0 {4,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -13488,10 +13488,10 @@ 7 Cd u0 {3,D} 8 C u0 {4,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)HH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)HH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -13509,10 +13509,10 @@ 6 Cdd u0 {2,D} 7 Cdd u0 {3,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)HH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)HH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -13538,9 +13538,9 @@ H298 = (-5.301,'kcal/mol','+|-',0.16), S298 = (7.18,'cal/(mol*K)','+|-',0.1), ), - shortDesc = u"""{C/H2/CCO2} RAMAN & GREEN JPCA 2002, 106, 7937-7949""", + shortDesc = """{C/H2/CCO2} RAMAN & GREEN JPCA 2002, 106, 7937-7949""", longDesc = -u""" +""" """, ) @@ -13560,10 +13560,10 @@ 8 O2d u0 {4,D} 9 C u0 {5,D} """, - thermo = u'Cs-Cd(CCO)HH', - shortDesc = u"""""", + thermo = 'Cs-Cd(CCO)HH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -13584,9 +13584,9 @@ 9 S2d u0 {5,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -13607,9 +13607,9 @@ 9 C u0 {5,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -13629,10 +13629,10 @@ 8 C u0 {4,D} 9 C u0 {5,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)HH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)HH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -13657,9 +13657,9 @@ H298 = (-22.2,'kJ/mol','+|-',5.9), S298 = (37.92,'J/(mol*K)','+|-',8.08), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -13683,9 +13683,9 @@ H298 = (-4.73,'kcal/mol','+|-',0.28), S298 = (10.3,'cal/(mol*K)','+|-',0.07), ), - shortDesc = u"""Cs-CtCsHH BENSON""", + shortDesc = """Cs-CtCsHH BENSON""", longDesc = -u""" +""" """, ) @@ -13708,9 +13708,9 @@ H298 = (22.9,'kcal/mol','+|-',1.3), S298 = (39.8,'cal/(mol*K)','+|-',1.2), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -13726,10 +13726,10 @@ 4 H u0 {1,S} 5 H u0 {1,S} """, - thermo = u'Cs-(Cds-Cds)CtHH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)CtHH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -13752,9 +13752,9 @@ H298 = (-5.4,'kcal/mol','+|-',0.28), S298 = (7.68,'cal/(mol*K)','+|-',0.07), ), - shortDesc = u"""Cs-COCtHH BENSON Hf, Mopac =3D S,Cp nov99 !!!WARNING! Cp1500 value taken as Cp1000""", + shortDesc = """Cs-COCtHH BENSON Hf, Mopac =3D S,Cp nov99 !!!WARNING! Cp1500 value taken as Cp1000""", longDesc = -u""" +""" """, ) @@ -13771,10 +13771,10 @@ 5 H u0 {1,S} 6 C u0 {2,D} """, - thermo = u'Cs-(Cds-Cds)CtHH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)CtHH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -13797,9 +13797,9 @@ H298 = (-3.49,'kcal/mol','+|-',0.28), S298 = (9.31,'cal/(mol*K)','+|-',0.07), ), - shortDesc = u"""Cs-CtCdHH RAMAN & GREEN JPCA 2002, 106, 11141-11149""", + shortDesc = """Cs-CtCdHH RAMAN & GREEN JPCA 2002, 106, 11141-11149""", longDesc = -u""" +""" """, ) @@ -13816,10 +13816,10 @@ 5 H u0 {1,S} 6 Cdd u0 {2,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)CtHH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-Cd)CtHH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -13837,10 +13837,10 @@ 6 H u0 {1,S} 7 O2d u0 {3,D} """, - thermo = u'Cs-Cd(CCO)HH', - shortDesc = u"""""", + thermo = 'Cs-Cd(CCO)HH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -13859,9 +13859,9 @@ 7 S2d u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -13879,10 +13879,10 @@ 6 H u0 {1,S} 7 C u0 {3,D} """, - thermo = u'Cs-(Cds-Cds)CtHH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)CtHH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -13904,9 +13904,9 @@ H298 = (-0.82,'kcal/mol','+|-',0.28), S298 = (10.04,'cal/(mol*K)','+|-',0.07), ), - shortDesc = u"""Cs-CtCtHH RAMAN & GREEN JPCA 2002, 106, 11141-11149""", + shortDesc = """Cs-CtCtHH RAMAN & GREEN JPCA 2002, 106, 11141-11149""", longDesc = -u""" +""" """, ) @@ -13928,9 +13928,9 @@ H298 = (-4.86,'kcal/mol','+|-',0.2), S298 = (9.34,'cal/(mol*K)','+|-',0.19), ), - shortDesc = u"""Cs-CbCsHH BENSON""", + shortDesc = """Cs-CbCsHH BENSON""", longDesc = -u""" +""" """, ) @@ -13946,10 +13946,10 @@ 4 H u0 {1,S} 5 H u0 {1,S} """, - thermo = u'Cs-(Cds-Cds)CbHH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)CbHH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -13972,9 +13972,9 @@ H298 = (-5.4,'kcal/mol','+|-',0.2), S298 = (5.89,'cal/(mol*K)','+|-',0.19), ), - shortDesc = u"""Cs-COCbHH BENSON Hf, Mopac =3D S,Cp nov99 !!!WARNING! Cp1500 value taken as Cp1000""", + shortDesc = """Cs-COCbHH BENSON Hf, Mopac =3D S,Cp nov99 !!!WARNING! Cp1500 value taken as Cp1000""", longDesc = -u""" +""" """, ) @@ -13991,10 +13991,10 @@ 5 H u0 {1,S} 6 C u0 {2,D} """, - thermo = u'Cs-(Cds-Cds)CbHH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)CbHH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -14017,9 +14017,9 @@ H298 = (-4.29,'kcal/mol','+|-',0.2), S298 = (2,'cal/(mol*K)','+|-',0.19), ), - shortDesc = u"""Cs-CbCdHH Hf=Stein S,Cp=3D mopac nov99""", + shortDesc = """Cs-CbCdHH Hf=Stein S,Cp=3D mopac nov99""", longDesc = -u""" +""" """, ) @@ -14036,10 +14036,10 @@ 5 H u0 {1,S} 6 Cdd u0 {2,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)CbHH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-Cd)CbHH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -14057,10 +14057,10 @@ 6 H u0 {1,S} 7 O2d u0 {3,D} """, - thermo = u'Cs-Cd(CCO)HH', - shortDesc = u"""""", + thermo = 'Cs-Cd(CCO)HH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -14079,9 +14079,9 @@ 7 S2d u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -14099,10 +14099,10 @@ 6 H u0 {1,S} 7 C u0 {3,D} """, - thermo = u'Cs-(Cds-Cds)CbHH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)CbHH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -14124,9 +14124,9 @@ H298 = (-4.29,'kcal/mol','+|-',0.28), S298 = (9.84,'cal/(mol*K)','+|-',0.07), ), - shortDesc = u"""Cs-CbCtHH Hf=Stein S,Cp=3D mopac nov99""", + shortDesc = """Cs-CbCtHH Hf=Stein S,Cp=3D mopac nov99""", longDesc = -u""" +""" """, ) @@ -14148,9 +14148,9 @@ H298 = (-4.29,'kcal/mol','+|-',0.2), S298 = (8.07,'cal/(mol*K)','+|-',0.19), ), - shortDesc = u"""Cs-CbCbHH Hf=3Dbsn/Cs/Cd2/H2 S,Cp=3D mopac nov99""", + shortDesc = """Cs-CbCbHH Hf=3Dbsn/Cs/Cd2/H2 S,Cp=3D mopac nov99""", longDesc = -u""" +""" """, ) @@ -14168,9 +14168,9 @@ 6 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -14193,9 +14193,9 @@ H298 = (-4.89,'kcal/mol'), S298 = (9.83,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", + shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = -u""" +""" """, ) @@ -14214,9 +14214,9 @@ 7 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -14235,9 +14235,9 @@ 7 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -14257,9 +14257,9 @@ 8 C u0 {4,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -14279,9 +14279,9 @@ 8 S2d u0 {4,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -14300,9 +14300,9 @@ 7 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -14321,9 +14321,9 @@ 7 S2d u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -14341,9 +14341,9 @@ 6 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -14359,10 +14359,10 @@ 4 C u0 {1,S} 5 H u0 {1,S} """, - thermo = u'Cs-CsCsCsH', - shortDesc = u"""""", + thermo = 'Cs-CsCsCsH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -14384,9 +14384,9 @@ H298 = (-1.9,'kcal/mol','+|-',0.15), S298 = (-12.07,'cal/(mol*K)','+|-',0.07), ), - shortDesc = u"""Cs-CsCsCsH BENSON""", + shortDesc = """Cs-CsCsCsH BENSON""", longDesc = -u""" +""" """, ) @@ -14402,10 +14402,10 @@ 4 Cs u0 {1,S} 5 H u0 {1,S} """, - thermo = u'Cs-(Cds-Cds)CsCsH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)CsCsH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -14428,9 +14428,9 @@ H298 = (-5.4,'kJ/mol','+|-',2.85), S298 = (-47.41,'J/(mol*K)','+|-',3.9), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -14449,10 +14449,10 @@ 5 H u0 {1,S} 6 C u0 {2,D} """, - thermo = u'Cs-(Cds-Cds)CsCsH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)CsCsH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -14475,9 +14475,9 @@ H298 = (-1.48,'kcal/mol','+|-',0.27), S298 = (-11.69,'cal/(mol*K)','+|-',0.15), ), - shortDesc = u"""Cs-CdCsCsH BENSON""", + shortDesc = """Cs-CdCsCsH BENSON""", longDesc = -u""" +""" """, ) @@ -14494,10 +14494,10 @@ 5 H u0 {1,S} 6 Cdd u0 {2,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)CsCsH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-Cd)CsCsH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -14521,9 +14521,9 @@ H298 = (-11.1,'kJ/mol','+|-',5.9), S298 = (-47.59,'J/(mol*K)','+|-',8.08), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -14544,9 +14544,9 @@ 7 S2d u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -14570,9 +14570,9 @@ H298 = (-1.48,'kcal/mol','+|-',0.27), S298 = (-11.69,'cal/(mol*K)','+|-',0.15), ), - shortDesc = u"""Cs-CdCsCsH BENSON""", + shortDesc = """Cs-CdCsCsH BENSON""", longDesc = -u""" +""" """, ) @@ -14596,9 +14596,9 @@ H298 = (-1.6,'kcal/mol','+|-',1.7), S298 = (-11.2,'cal/(mol*K)','+|-',1.6), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -14620,9 +14620,9 @@ H298 = (-1.72,'kcal/mol','+|-',0.27), S298 = (-11.19,'cal/(mol*K)','+|-',0.15), ), - shortDesc = u"""Cs-CtCsCsH BENSON""", + shortDesc = """Cs-CtCsCsH BENSON""", longDesc = -u""" +""" """, ) @@ -14645,9 +14645,9 @@ H298 = (25.8,'kcal/mol'), S298 = (19.8,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -14669,9 +14669,9 @@ H298 = (-0.98,'kcal/mol','+|-',0.27), S298 = (-12.15,'cal/(mol*K)','+|-',0.15), ), - shortDesc = u"""Cs-CbCsCsH BENSON""", + shortDesc = """Cs-CbCsCsH BENSON""", longDesc = -u""" +""" """, ) @@ -14687,10 +14687,10 @@ 4 Cs u0 {1,S} 5 H u0 {1,S} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CsH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)CsH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -14708,10 +14708,10 @@ 6 O2d u0 {2,D} 7 O2d u0 {3,D} """, - thermo = u'Cs-CsCsCsH', - shortDesc = u"""""", + thermo = 'Cs-CsCsCsH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -14735,9 +14735,9 @@ H298 = (-2.2,'kJ/mol','+|-',2.85), S298 = (-50.47,'J/(mol*K)','+|-',3.9), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -14757,10 +14757,10 @@ 6 Cd u0 {3,D} 7 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-O2d)CsCsH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)CsCsH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -14778,10 +14778,10 @@ 6 Cdd u0 {3,D} 7 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cdd-Cd)CsH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cdd-Cd)CsH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -14800,10 +14800,10 @@ 7 O2d u0 {3,D} 8 O2d u0 {4,D} """, - thermo = u'Cs-(Cds-Cdd-O2d)CsCsH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-O2d)CsCsH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -14822,10 +14822,10 @@ 7 O2d u0 {3,D} 8 C u0 {4,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cds)CsH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cds)CsH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -14843,10 +14843,10 @@ 6 C u0 {2,D} 7 C u0 {3,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CsH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)CsH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -14870,9 +14870,9 @@ H298 = (-1.1,'kcal/mol','+|-',0.27), S298 = (-13.03,'cal/(mol*K)','+|-',0.15), ), - shortDesc = u"""Cs-CdCdCsH RAMAN & GREEN JPCA 2002, 106, 11141-11149""", + shortDesc = """Cs-CdCdCsH RAMAN & GREEN JPCA 2002, 106, 11141-11149""", longDesc = -u""" +""" """, ) @@ -14890,10 +14890,10 @@ 6 Cdd u0 {2,D} 7 Cd u0 {3,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cds)CsH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cds)CsH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -14913,9 +14913,9 @@ 8 S2d u0 {4,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -14934,10 +14934,10 @@ 7 Cd u0 {3,D} 8 C u0 {4,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CsH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)CsH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -14955,10 +14955,10 @@ 6 Cdd u0 {2,D} 7 Cdd u0 {3,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CsH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CsH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -14984,9 +14984,9 @@ H298 = (-21.1,'kJ/mol','+|-',2.95), S298 = (40.95,'J/(mol*K)','+|-',4.04), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -15008,10 +15008,10 @@ 8 O2d u0 {4,D} 9 C u0 {5,D} """, - thermo = u'Cs-CsCd(CCO)H', - shortDesc = u"""""", + thermo = 'Cs-CsCd(CCO)H', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -15032,9 +15032,9 @@ 9 S2d u0 {5,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -15055,9 +15055,9 @@ 9 C u0 {5,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -15077,10 +15077,10 @@ 8 C u0 {4,D} 9 C u0 {5,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CsH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)CsH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -15105,9 +15105,9 @@ H298 = (-10.4,'kJ/mol','+|-',5.9), S298 = (-54.03,'J/(mol*K)','+|-',8.08), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -15125,10 +15125,10 @@ 4 Cs u0 {1,S} 5 H u0 {1,S} """, - thermo = u'Cs-(Cds-Cds)CtCsH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)CtCsH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -15145,10 +15145,10 @@ 5 H u0 {1,S} 6 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cds)CsH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cds)CsH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -15165,10 +15165,10 @@ 5 H u0 {1,S} 6 C u0 {2,D} """, - thermo = u'Cs-(Cds-Cds)CtCsH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)CtCsH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -15191,9 +15191,9 @@ H298 = (-6.9,'kcal/mol','+|-',0.27), S298 = (-13.48,'cal/(mol*K)','+|-',0.15), ), - shortDesc = u"""Cs-CtCdCsH RAMAN & GREEN JPCA 2002, 106, 11141-11149""", + shortDesc = """Cs-CtCdCsH RAMAN & GREEN JPCA 2002, 106, 11141-11149""", longDesc = -u""" +""" """, ) @@ -15210,10 +15210,10 @@ 5 H u0 {1,S} 6 Cdd u0 {2,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)CtCsH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-Cd)CtCsH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -15231,10 +15231,10 @@ 6 H u0 {1,S} 7 O2d u0 {3,D} """, - thermo = u'Cs-CsCd(CCO)H', - shortDesc = u"""""", + thermo = 'Cs-CsCd(CCO)H', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -15253,9 +15253,9 @@ 7 S2d u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -15273,10 +15273,10 @@ 6 H u0 {1,S} 7 C u0 {3,D} """, - thermo = u'Cs-(Cds-Cds)CtCsH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)CtCsH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -15292,10 +15292,10 @@ 4 Cs u0 {1,S} 5 H u0 {1,S} """, - thermo = u'Cs-(Cds-Cds)CbCsH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)CbCsH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -15312,10 +15312,10 @@ 5 H u0 {1,S} 6 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cds)CsH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cds)CsH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -15332,10 +15332,10 @@ 5 H u0 {1,S} 6 C u0 {2,D} """, - thermo = u'Cs-(Cds-Cds)CbCsH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)CbCsH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -15358,9 +15358,9 @@ H298 = (-1.56,'kcal/mol','+|-',0.27), S298 = (-11.77,'cal/(mol*K)','+|-',0.15), ), - shortDesc = u"""Cs-CbCdCsH BOZZELLI =3D Cs/Cs2/Cd/H + (Cs/Cs2/Cb/H - Cs/Cs3/H)""", + shortDesc = """Cs-CbCdCsH BOZZELLI =3D Cs/Cs2/Cd/H + (Cs/Cs2/Cb/H - Cs/Cs3/H)""", longDesc = -u""" +""" """, ) @@ -15377,10 +15377,10 @@ 5 H u0 {1,S} 6 Cdd u0 {2,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)CbCsH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-Cd)CbCsH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -15398,10 +15398,10 @@ 6 H u0 {1,S} 7 O2d u0 {3,D} """, - thermo = u'Cs-CsCd(CCO)H', - shortDesc = u"""""", + thermo = 'Cs-CsCd(CCO)H', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -15419,10 +15419,10 @@ 6 H u0 {1,S} 7 C u0 {3,D} """, - thermo = u'Cs-(Cds-Cds)CbCsH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)CbCsH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -15444,9 +15444,9 @@ H298 = (1.72,'kcal/mol','+|-',0.27), S298 = (-11.61,'cal/(mol*K)','+|-',0.15), ), - shortDesc = u"""Cs-CtCtCsH RAMAN & GREEN JPCA 2002, 106, 11141-11149""", + shortDesc = """Cs-CtCtCsH RAMAN & GREEN JPCA 2002, 106, 11141-11149""", longDesc = -u""" +""" """, ) @@ -15468,9 +15468,9 @@ H298 = (-1.55,'kcal/mol','+|-',0.27), S298 = (-11.65,'cal/(mol*K)','+|-',0.15), ), - shortDesc = u"""Cs-CbCtCsH BOZZELLI =3D Cs/Cs2/Cb/H + (Cs/Cs2/Ct/H - Cs/Cs3/H)""", + shortDesc = """Cs-CbCtCsH BOZZELLI =3D Cs/Cs2/Cb/H + (Cs/Cs2/Ct/H - Cs/Cs3/H)""", longDesc = -u""" +""" """, ) @@ -15492,9 +15492,9 @@ H298 = (-1.06,'kcal/mol','+|-',0.27), S298 = (-12.23,'cal/(mol*K)','+|-',0.15), ), - shortDesc = u"""Cs-CbCbCsCs BOZZELLI =3D Cs/Cs2/Cb/H + (Cs/Cs2/Cb/H - Cs/Cs3/H)""", + shortDesc = """Cs-CbCbCsCs BOZZELLI =3D Cs/Cs2/Cb/H + (Cs/Cs2/Cb/H - Cs/Cs3/H)""", longDesc = -u""" +""" """, ) @@ -15510,10 +15510,10 @@ 4 [Cd,CO] u0 {1,S} 5 H u0 {1,S} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -15532,10 +15532,10 @@ 7 O2d u0 {3,D} 8 O2d u0 {4,D} """, - thermo = u'Cs-CsCsCsH', - shortDesc = u"""""", + thermo = 'Cs-CsCsCsH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -15554,10 +15554,10 @@ 7 O2d u0 {2,D} 8 O2d u0 {3,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)H', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)H', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -15576,10 +15576,10 @@ 7 O2d u0 {2,D} 8 O2d u0 {3,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-O2d)CsH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-O2d)CsH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -15598,10 +15598,10 @@ 7 O2d u0 {2,D} 8 O2d u0 {3,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-Cd)H', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-Cd)H', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -15621,10 +15621,10 @@ 8 O2d u0 {4,D} 9 O2d u0 {5,D} """, - thermo = u'Cs-(Cds-Cdd-O2d)CsCsH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-O2d)CsCsH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -15644,10 +15644,10 @@ 8 O2d u0 {4,D} 9 C u0 {5,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)H', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)H', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -15672,9 +15672,9 @@ H298 = (2.9,'kJ/mol','+|-',2.85), S298 = (-53.2,'J/(mol*K)','+|-',3.9), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -15695,10 +15695,10 @@ 7 Cd u0 {4,D} 8 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-O2d)CsCsH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)CsCsH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -15717,10 +15717,10 @@ 7 Cd u0 {4,D} 8 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cds)H', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cds)H', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -15740,10 +15740,10 @@ 8 O2d u0 {3,D} 9 O2d u0 {5,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cdd-O2d)CsH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cdd-O2d)CsH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -15763,10 +15763,10 @@ 8 O2d u0 {3,D} 9 C u0 {5,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)H', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)H', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -15785,10 +15785,10 @@ 7 Cdd u0 {4,D} 8 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)H', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)H', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -15809,10 +15809,10 @@ 9 O2d u0 {5,D} 10 O2d u0 {6,D} """, - thermo = u'Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)CsH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)CsH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -15833,10 +15833,10 @@ 9 O2d u0 {5,D} 10 C u0 {6,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cds)H', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cds)H', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -15857,10 +15857,10 @@ 9 C u0 {5,D} 10 C u0 {6,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)H', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)H', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -15879,10 +15879,10 @@ 7 C u0 {3,D} 8 C u0 {4,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -15907,9 +15907,9 @@ H298 = (0.41,'kcal/mol','+|-',0.27), S298 = (-11.82,'cal/(mol*K)','+|-',0.15), ), - shortDesc = u"""Cs-CdCdCdH RAMAN & GREEN JPC 2002""", + shortDesc = """Cs-CdCdCdH RAMAN & GREEN JPC 2002""", longDesc = -u""" +""" """, ) @@ -15928,10 +15928,10 @@ 7 Cd u0 {3,D} 8 Cdd u0 {4,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)H', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)H', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -15952,9 +15952,9 @@ 9 S2d u0 {5,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -15974,10 +15974,10 @@ 8 Cd u0 {4,D} 9 C u0 {5,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -15996,10 +15996,10 @@ 7 Cdd u0 {3,D} 8 Cdd u0 {4,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)H', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)H', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -16020,10 +16020,10 @@ 9 O2d u0 {5,D} 10 O2d u0 {6,D} """, - thermo = u'Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)CsH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)CsH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -16044,10 +16044,10 @@ 9 O2d u0 {5,D} 10 C u0 {6,D} """, - thermo = u'Cs-CdCd(CCO)H', - shortDesc = u"""""", + thermo = 'Cs-CdCd(CCO)H', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -16069,9 +16069,9 @@ 10 S2d u0 {6,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -16093,9 +16093,9 @@ 10 C u0 {6,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -16116,10 +16116,10 @@ 9 C u0 {5,D} 10 C u0 {6,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -16138,10 +16138,10 @@ 7 Cdd u0 {3,D} 8 Cdd u0 {4,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)H', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)H', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -16163,10 +16163,10 @@ 10 O2d u0 {6,D} 11 O2d u0 {7,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -16188,10 +16188,10 @@ 10 O2d u0 {6,D} 11 C u0 {7,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)H', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)H', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -16213,10 +16213,10 @@ 10 C u0 {6,D} 11 C u0 {7,D} """, - thermo = u'Cs-CdCd(CCO)H', - shortDesc = u"""""", + thermo = 'Cs-CdCd(CCO)H', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -16239,9 +16239,9 @@ 11 S2d u0 {7,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -16264,9 +16264,9 @@ 11 C u0 {7,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -16289,9 +16289,9 @@ 11 C u0 {7,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -16313,10 +16313,10 @@ 10 C u0 {6,D} 11 C u0 {7,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -16342,9 +16342,9 @@ H298 = (-6.8,'kJ/mol','+|-',5.9), S298 = (-55.37,'J/(mol*K)','+|-',8.08), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -16362,10 +16362,10 @@ 4 [Cd,CO] u0 {1,S} 5 H u0 {1,S} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CtH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)CtH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -16383,10 +16383,10 @@ 6 O2d u0 {2,D} 7 O2d u0 {3,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)H', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)H', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -16404,10 +16404,10 @@ 6 C u0 {3,D} 7 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cds)CtH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cds)CtH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -16425,10 +16425,10 @@ 6 Cd u0 {3,D} 7 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)H', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)H', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -16446,10 +16446,10 @@ 6 Cdd u0 {3,D} 7 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cdd-Cd)CtH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cdd-Cd)CtH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -16468,10 +16468,10 @@ 7 O2d u0 {3,D} 8 O2d u0 {4,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cds)H', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cds)H', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -16490,10 +16490,10 @@ 7 O2d u0 {3,D} 8 C u0 {4,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cds)CtH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cds)CtH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -16511,10 +16511,10 @@ 6 C u0 {2,D} 7 C u0 {3,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CtH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)CtH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -16538,9 +16538,9 @@ H298 = (1.88,'kcal/mol','+|-',0.27), S298 = (-13.75,'cal/(mol*K)','+|-',0.15), ), - shortDesc = u"""Cs-CtCdCdH RAMAN & GREEN JPCA 2002, 106, 11141-11149""", + shortDesc = """Cs-CtCdCdH RAMAN & GREEN JPCA 2002, 106, 11141-11149""", longDesc = -u""" +""" """, ) @@ -16558,10 +16558,10 @@ 6 Cdd u0 {2,D} 7 Cd u0 {3,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cds)CtH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cds)CtH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -16580,10 +16580,10 @@ 7 Cd u0 {3,D} 8 O2d u0 {4,D} """, - thermo = u'Cs-CdCd(CCO)H', - shortDesc = u"""""", + thermo = 'Cs-CdCd(CCO)H', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -16603,9 +16603,9 @@ 8 S2d u0 {4,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -16624,10 +16624,10 @@ 7 Cd u0 {3,D} 8 C u0 {4,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CtH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)CtH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -16645,10 +16645,10 @@ 6 Cdd u0 {2,D} 7 Cdd u0 {3,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CtH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CtH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -16668,10 +16668,10 @@ 8 O2d u0 {4,D} 9 O2d u0 {5,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)H', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)H', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -16691,10 +16691,10 @@ 8 O2d u0 {4,D} 9 C u0 {5,D} """, - thermo = u'Cs-(Cds-Cdd-O2d)(Cds-Cds)CtH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-O2d)(Cds-Cds)CtH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -16715,9 +16715,9 @@ 9 S2d u0 {5,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -16738,9 +16738,9 @@ 9 C u0 {5,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -16760,10 +16760,10 @@ 8 C u0 {4,D} 9 C u0 {5,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CtH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)CtH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -16779,10 +16779,10 @@ 4 [Cd,CO] u0 {1,S} 5 H u0 {1,S} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CbH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)CbH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -16800,10 +16800,10 @@ 6 O2d u0 {2,D} 7 O2d u0 {3,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)H', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)H', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -16821,10 +16821,10 @@ 6 C u0 {3,D} 7 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cds)CbH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cds)CbH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -16842,10 +16842,10 @@ 6 Cd u0 {3,D} 7 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)H', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)H', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -16863,10 +16863,10 @@ 6 Cdd u0 {3,D} 7 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cdd-Cd)CbH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cdd-Cd)CbH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -16885,10 +16885,10 @@ 7 O2d u0 {3,D} 8 O2d u0 {4,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cds)H', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cds)H', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -16907,10 +16907,10 @@ 7 O2d u0 {3,D} 8 C u0 {4,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cds)CbH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cds)CbH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -16928,10 +16928,10 @@ 6 C u0 {2,D} 7 C u0 {3,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CbH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)CbH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -16955,9 +16955,9 @@ H298 = (-1.39,'kcal/mol','+|-',0.27), S298 = (-11.39,'cal/(mol*K)','+|-',0.15), ), - shortDesc = u"""Cs-CbCdCdH BOZZELLI =3D Cs/Cs/Cd2/H + (Cs/Cs2/Cb/H - Cs/Cs3/H)""", + shortDesc = """Cs-CbCdCdH BOZZELLI =3D Cs/Cs/Cd2/H + (Cs/Cs2/Cb/H - Cs/Cs3/H)""", longDesc = -u""" +""" """, ) @@ -16975,10 +16975,10 @@ 6 Cdd u0 {2,D} 7 Cd u0 {3,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cds)CbH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cds)CbH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -16997,10 +16997,10 @@ 7 Cd u0 {3,D} 8 O2d u0 {4,D} """, - thermo = u'Cs-CdCd(CCO)H', - shortDesc = u"""""", + thermo = 'Cs-CdCd(CCO)H', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -17020,9 +17020,9 @@ 8 S2d u0 {4,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -17041,10 +17041,10 @@ 7 Cd u0 {3,D} 8 C u0 {4,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CbH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)CbH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -17062,10 +17062,10 @@ 6 Cdd u0 {2,D} 7 Cdd u0 {3,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -17085,10 +17085,10 @@ 8 O2d u0 {4,D} 9 O2d u0 {5,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)H', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)H', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -17108,10 +17108,10 @@ 8 O2d u0 {4,D} 9 C u0 {5,D} """, - thermo = u'Cs-(Cds-Cdd-O2d)(Cds-Cds)CbH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-O2d)(Cds-Cds)CbH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -17132,9 +17132,9 @@ 9 S2d u0 {5,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -17155,9 +17155,9 @@ 9 C u0 {5,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -17177,10 +17177,10 @@ 8 C u0 {4,D} 9 C u0 {5,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CbH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)CbH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -17196,10 +17196,10 @@ 4 [Cd,CO] u0 {1,S} 5 H u0 {1,S} """, - thermo = u'Cs-CtCt(Cds-Cds)H', - shortDesc = u"""""", + thermo = 'Cs-CtCt(Cds-Cds)H', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -17216,10 +17216,10 @@ 5 H u0 {1,S} 6 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)H', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)H', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -17236,10 +17236,10 @@ 5 H u0 {1,S} 6 C u0 {2,D} """, - thermo = u'Cs-CtCt(Cds-Cds)H', - shortDesc = u"""""", + thermo = 'Cs-CtCt(Cds-Cds)H', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -17262,9 +17262,9 @@ H298 = (4.73,'kcal/mol','+|-',0.27), S298 = (-11.46,'cal/(mol*K)','+|-',0.15), ), - shortDesc = u"""Cs-CtCtCdH RAMAN & GREEN JPCA 2002, 106, 11141-11149""", + shortDesc = """Cs-CtCtCdH RAMAN & GREEN JPCA 2002, 106, 11141-11149""", longDesc = -u""" +""" """, ) @@ -17281,10 +17281,10 @@ 5 H u0 {1,S} 6 Cdd u0 {2,D} """, - thermo = u'Cs-CtCt(Cds-Cdd-Cd)H', - shortDesc = u"""""", + thermo = 'Cs-CtCt(Cds-Cdd-Cd)H', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -17302,10 +17302,10 @@ 6 H u0 {1,S} 7 O2d u0 {3,D} """, - thermo = u'Cs-CdCd(CCO)H', - shortDesc = u"""""", + thermo = 'Cs-CdCd(CCO)H', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -17324,9 +17324,9 @@ 7 S2d u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -17344,10 +17344,10 @@ 6 H u0 {1,S} 7 C u0 {3,D} """, - thermo = u'Cs-CtCt(Cds-Cds)H', - shortDesc = u"""""", + thermo = 'Cs-CtCt(Cds-Cds)H', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -17363,10 +17363,10 @@ 4 [Cd,CO] u0 {1,S} 5 H u0 {1,S} """, - thermo = u'Cs-CbCt(Cds-Cds)H', - shortDesc = u"""""", + thermo = 'Cs-CbCt(Cds-Cds)H', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -17383,10 +17383,10 @@ 5 H u0 {1,S} 6 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cds)CtH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cds)CtH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -17403,10 +17403,10 @@ 5 H u0 {1,S} 6 C u0 {2,D} """, - thermo = u'Cs-CbCt(Cds-Cds)H', - shortDesc = u"""""", + thermo = 'Cs-CbCt(Cds-Cds)H', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -17423,10 +17423,10 @@ 5 H u0 {1,S} 6 Cd u0 {2,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CtH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)CtH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -17443,10 +17443,10 @@ 5 H u0 {1,S} 6 Cdd u0 {2,D} """, - thermo = u'Cs-CbCt(Cds-Cdd-Cd)H', - shortDesc = u"""""", + thermo = 'Cs-CbCt(Cds-Cdd-Cd)H', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -17464,10 +17464,10 @@ 6 H u0 {1,S} 7 O2d u0 {3,D} """, - thermo = u'Cs-(Cds-Cdd-O2d)(Cds-Cds)CtH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-O2d)(Cds-Cds)CtH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -17486,9 +17486,9 @@ 7 S2d u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -17506,10 +17506,10 @@ 6 H u0 {1,S} 7 C u0 {3,D} """, - thermo = u'Cs-CbCt(Cds-Cds)H', - shortDesc = u"""""", + thermo = 'Cs-CbCt(Cds-Cds)H', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -17525,10 +17525,10 @@ 4 [Cd,CO] u0 {1,S} 5 H u0 {1,S} """, - thermo = u'Cs-CbCb(Cds-Cds)H', - shortDesc = u"""""", + thermo = 'Cs-CbCb(Cds-Cds)H', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -17545,10 +17545,10 @@ 5 H u0 {1,S} 6 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)H', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)H', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -17566,9 +17566,9 @@ 6 C u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -17585,10 +17585,10 @@ 5 H u0 {1,S} 6 Cd u0 {2,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -17605,10 +17605,10 @@ 5 H u0 {1,S} 6 Cdd u0 {2,D} """, - thermo = u'Cs-CbCb(Cds-Cdd-Cd)H', - shortDesc = u"""""", + thermo = 'Cs-CbCb(Cds-Cdd-Cd)H', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -17626,10 +17626,10 @@ 6 H u0 {1,S} 7 O2d u0 {3,D} """, - thermo = u'Cs-CdCd(CCO)H', - shortDesc = u"""""", + thermo = 'Cs-CdCd(CCO)H', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -17648,9 +17648,9 @@ 7 S2d u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -17668,10 +17668,10 @@ 6 H u0 {1,S} 7 C u0 {3,D} """, - thermo = u'Cs-CbCb(Cds-Cds)H', - shortDesc = u"""""", + thermo = 'Cs-CbCb(Cds-Cds)H', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -17693,9 +17693,9 @@ H298 = (10.11,'kcal/mol','+|-',0.27), S298 = (-10.46,'cal/(mol*K)','+|-',0.15), ), - shortDesc = u"""Cs-CtCtCtH RAMAN & GREEN JPCA 2002, 106, 11141-11149""", + shortDesc = """Cs-CtCtCtH RAMAN & GREEN JPCA 2002, 106, 11141-11149""", longDesc = -u""" +""" """, ) @@ -17711,10 +17711,10 @@ 4 Ct u0 {1,S} 5 H u0 {1,S} """, - thermo = u'Cs-CtCt(Cds-Cds)H', - shortDesc = u"""""", + thermo = 'Cs-CtCt(Cds-Cds)H', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -17730,10 +17730,10 @@ 4 Ct u0 {1,S} 5 H u0 {1,S} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CtH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)CtH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -17755,9 +17755,9 @@ H298 = (-0.34,'kcal/mol','+|-',0.27), S298 = (-12.31,'cal/(mol*K)','+|-',0.15), ), - shortDesc = u"""Cs-CbCbCbH BOZZELLI =3D Cs/Cs/Cb2/H + (Cs/Cs2/Cb/H - Cs/Cs3/H)""", + shortDesc = """Cs-CbCbCbH BOZZELLI =3D Cs/Cs/Cb2/H + (Cs/Cs2/Cb/H - Cs/Cs3/H)""", longDesc = -u""" +""" """, ) @@ -17776,9 +17776,9 @@ 7 S2d u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -17798,9 +17798,9 @@ 8 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -17820,9 +17820,9 @@ 8 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -17843,9 +17843,9 @@ 9 C u0 {5,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -17866,9 +17866,9 @@ 9 S2d u0 {5,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -17888,9 +17888,9 @@ 8 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -17910,9 +17910,9 @@ 8 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -17934,9 +17934,9 @@ 10 C u0 {6,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -17958,9 +17958,9 @@ 10 S2d u0 {6,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -17982,9 +17982,9 @@ 10 C u0 {6,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -18003,9 +18003,9 @@ 7 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -18024,9 +18024,9 @@ 7 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -18046,9 +18046,9 @@ 8 S2d u0 {4,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -18068,9 +18068,9 @@ 8 C u0 {4,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -18089,9 +18089,9 @@ 7 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -18110,9 +18110,9 @@ 7 S2d u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -18130,9 +18130,9 @@ 6 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -18151,9 +18151,9 @@ 7 S2d u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -18172,9 +18172,9 @@ 7 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -18193,9 +18193,9 @@ 7 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -18214,9 +18214,9 @@ 7 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -18236,9 +18236,9 @@ 8 S2d u0 {4,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -18258,9 +18258,9 @@ 8 C u0 {4,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -18279,9 +18279,9 @@ 7 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -18300,9 +18300,9 @@ 7 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -18321,9 +18321,9 @@ 7 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -18343,9 +18343,9 @@ 8 C u0 {4,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -18365,9 +18365,9 @@ 8 S2d u0 {4,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -18385,9 +18385,9 @@ 6 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -18407,9 +18407,9 @@ 8 S2d u0 {4,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -18432,9 +18432,9 @@ H298 = (-0.78,'kcal/mol'), S298 = (-11.46,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", + shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = -u""" +""" """, ) @@ -18452,9 +18452,9 @@ 6 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -18472,9 +18472,9 @@ 6 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -18494,9 +18494,9 @@ 8 S2d u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -18516,9 +18516,9 @@ 8 S2d u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -18538,9 +18538,9 @@ 8 S2d u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -18561,9 +18561,9 @@ 9 S2d u0 {5,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -18584,9 +18584,9 @@ 9 C u0 {5,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -18602,10 +18602,10 @@ 4 C u0 {1,S} 5 C u0 {1,S} """, - thermo = u'Cs-CsCsCsCs', - shortDesc = u"""""", + thermo = 'Cs-CsCsCsCs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -18627,9 +18627,9 @@ H298 = (0.5,'kcal/mol','+|-',0.27), S298 = (-35.1,'cal/(mol*K)','+|-',0.15), ), - shortDesc = u"""Cs-CsCsCsCs BENSON""", + shortDesc = """Cs-CsCsCsCs BENSON""", longDesc = -u""" +""" """, ) @@ -18645,10 +18645,10 @@ 4 Cs u0 {1,S} 5 Cs u0 {1,S} """, - thermo = u'Cs-(Cds-Cds)CsCsCs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)CsCsCs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -18671,9 +18671,9 @@ H298 = (4.6,'kJ/mol','+|-',2.85), S298 = (-140.94,'J/(mol*K)','+|-',3.9), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -18692,10 +18692,10 @@ 5 Cs u0 {1,S} 6 C u0 {2,D} """, - thermo = u'Cs-(Cds-Cds)CsCsCs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)CsCsCs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -18718,9 +18718,9 @@ H298 = (1.68,'kcal/mol','+|-',0.27), S298 = (-34.72,'cal/(mol*K)','+|-',0.15), ), - shortDesc = u"""Cs-CdCsCsCs BENSON""", + shortDesc = """Cs-CdCsCsCs BENSON""", longDesc = -u""" +""" """, ) @@ -18737,10 +18737,10 @@ 5 Cs u0 {1,S} 6 Cdd u0 {2,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)CsCsCs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-Cd)CsCsCs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -18764,9 +18764,9 @@ H298 = (-4.5,'kJ/mol','+|-',5.9), S298 = (-144.08,'J/(mol*K)','+|-',8.08), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -18787,9 +18787,9 @@ 7 S2d u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -18807,10 +18807,10 @@ 6 Cs u0 {1,S} 7 C u0 {3,D} """, - thermo = u'Cs-(Cds-Cds)CsCsCs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)CsCsCs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -18834,9 +18834,9 @@ H298 = (0.6,'kcal/mol','+|-',1.7), S298 = (-33.5,'cal/(mol*K)','+|-',1.6), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -18858,9 +18858,9 @@ H298 = (2.81,'kcal/mol','+|-',0.27), S298 = (-35.18,'cal/(mol*K)','+|-',0.15), ), - shortDesc = u"""Cs-CtCsCsCs BENSON""", + shortDesc = """Cs-CtCsCsCs BENSON""", longDesc = -u""" +""" """, ) @@ -18883,9 +18883,9 @@ H298 = (28.3,'kcal/mol','+|-',1.3), S298 = (-3,'cal/(mol*K)','+|-',1.2), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -18907,9 +18907,9 @@ H298 = (2.81,'kcal/mol','+|-',0.26), S298 = (-35.18,'cal/(mol*K)','+|-',0.13), ), - shortDesc = u"""Cs-CbCsCsCs BENSON""", + shortDesc = """Cs-CbCsCsCs BENSON""", longDesc = -u""" +""" """, ) @@ -18925,10 +18925,10 @@ 4 Cs u0 {1,S} 5 Cs u0 {1,S} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CsCs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)CsCs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -18952,9 +18952,9 @@ H298 = (14.9,'kJ/mol','+|-',4.33), S298 = (-146.69,'J/(mol*K)','+|-',5.92), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -18980,9 +18980,9 @@ H298 = (9.8,'kJ/mol','+|-',2.85), S298 = (-146.74,'J/(mol*K)','+|-',3.9), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -19002,10 +19002,10 @@ 6 Cd u0 {3,D} 7 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-O2d)CsCsCs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)CsCsCs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -19023,10 +19023,10 @@ 6 Cdd u0 {3,D} 7 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cdd-Cd)CsCs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cdd-Cd)CsCs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -19045,10 +19045,10 @@ 7 O2d u0 {3,D} 8 O2d u0 {4,D} """, - thermo = u'Cs-(Cds-Cdd-O2d)CsCsCs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-O2d)CsCsCs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -19067,10 +19067,10 @@ 7 O2d u0 {3,D} 8 C u0 {4,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cds)CsCs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cds)CsCs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -19088,10 +19088,10 @@ 6 C u0 {2,D} 7 C u0 {3,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CsCs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)CsCs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -19115,9 +19115,9 @@ H298 = (1.68,'kcal/mol','+|-',0.26), S298 = (-34.72,'cal/(mol*K)','+|-',0.13), ), - shortDesc = u"""Cs-CdCdCsCs BENSON""", + shortDesc = """Cs-CdCdCsCs BENSON""", longDesc = -u""" +""" """, ) @@ -19135,10 +19135,10 @@ 6 Cdd u0 {2,D} 7 Cd u0 {3,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cds)CsCs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cds)CsCs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -19158,9 +19158,9 @@ 8 S2d u0 {4,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -19179,10 +19179,10 @@ 7 Cd u0 {3,D} 8 C u0 {4,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CsCs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)CsCs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -19200,10 +19200,10 @@ 6 Cdd u0 {2,D} 7 Cdd u0 {3,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CsCs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CsCs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -19229,9 +19229,9 @@ H298 = (-2.987,'kcal/mol','+|-',0.26), S298 = (-36.46,'cal/(mol*K)','+|-',0.13), ), - shortDesc = u"""{C/C2/CCO2} RAMAN & GREEN JPCA 2002, 106, 7937-7949""", + shortDesc = """{C/C2/CCO2} RAMAN & GREEN JPCA 2002, 106, 7937-7949""", longDesc = -u""" +""" """, ) @@ -19251,10 +19251,10 @@ 8 O2d u0 {4,D} 9 C u0 {5,D} """, - thermo = u'Cs-CsCsCd(CCO)', - shortDesc = u"""""", + thermo = 'Cs-CsCsCd(CCO)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -19275,9 +19275,9 @@ 9 S2d u0 {5,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -19298,9 +19298,9 @@ 9 C u0 {5,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -19320,10 +19320,10 @@ 8 C u0 {4,D} 9 C u0 {5,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CsCs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)CsCs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -19348,9 +19348,9 @@ H298 = (2.9,'kJ/mol','+|-',5.9), S298 = (-144.6,'J/(mol*K)','+|-',8.08), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -19368,10 +19368,10 @@ 4 Cs u0 {1,S} 5 Cs u0 {1,S} """, - thermo = u'Cs-(Cds-Cds)CtCsCs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)CtCsCs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -19388,10 +19388,10 @@ 5 Cs u0 {1,S} 6 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cds)CsCs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cds)CsCs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -19408,10 +19408,10 @@ 5 Cs u0 {1,S} 6 C u0 {2,D} """, - thermo = u'Cs-(Cds-Cds)CtCsCs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)CtCsCs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -19434,9 +19434,9 @@ H298 = (2.99,'kcal/mol','+|-',0.26), S298 = (-34.8,'cal/(mol*K)','+|-',0.13), ), - shortDesc = u"""Cs-CtCdCsCs BOZZELLI =3D Cs/Cs3/Cd + (Cs/Cs3/Ct - Cs/Cs4)""", + shortDesc = """Cs-CtCdCsCs BOZZELLI =3D Cs/Cs3/Cd + (Cs/Cs3/Ct - Cs/Cs4)""", longDesc = -u""" +""" """, ) @@ -19453,10 +19453,10 @@ 5 Cs u0 {1,S} 6 Cdd u0 {2,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)CtCsCs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-Cd)CtCsCs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -19474,10 +19474,10 @@ 6 Cs u0 {1,S} 7 O2d u0 {3,D} """, - thermo = u'Cs-CsCsCd(CCO)', - shortDesc = u"""""", + thermo = 'Cs-CsCsCd(CCO)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -19496,9 +19496,9 @@ 7 S2d u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -19516,10 +19516,10 @@ 6 Cs u0 {1,S} 7 C u0 {3,D} """, - thermo = u'Cs-(Cds-Cds)CtCsCs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)CtCsCs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -19535,10 +19535,10 @@ 4 Cs u0 {1,S} 5 Cs u0 {1,S} """, - thermo = u'Cs-(Cds-Cds)CbCsCs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)CbCsCs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -19555,10 +19555,10 @@ 5 Cs u0 {1,S} 6 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cds)CsCs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cds)CsCs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -19575,10 +19575,10 @@ 5 Cs u0 {1,S} 6 C u0 {2,D} """, - thermo = u'Cs-(Cds-Cds)CbCsCs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)CbCsCs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -19601,9 +19601,9 @@ H298 = (2.99,'kcal/mol','+|-',0.26), S298 = (-34.8,'cal/(mol*K)','+|-',0.13), ), - shortDesc = u"""Cs-CbCdCsCs BOZZELLI =3D Cs/Cs3/Cb + (Cs/Cs3/Cd - Cs/Cs4)""", + shortDesc = """Cs-CbCdCsCs BOZZELLI =3D Cs/Cs3/Cb + (Cs/Cs3/Cd - Cs/Cs4)""", longDesc = -u""" +""" """, ) @@ -19620,10 +19620,10 @@ 5 Cs u0 {1,S} 6 Cdd u0 {2,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)CbCsCs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-Cd)CbCsCs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -19641,10 +19641,10 @@ 6 Cs u0 {1,S} 7 O2d u0 {3,D} """, - thermo = u'Cs-CsCsCd(CCO)', - shortDesc = u"""""", + thermo = 'Cs-CsCsCd(CCO)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -19663,9 +19663,9 @@ 7 S2d u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -19683,10 +19683,10 @@ 6 Cs u0 {1,S} 7 C u0 {3,D} """, - thermo = u'Cs-(Cds-Cds)CbCsCs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)CbCsCs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -19708,9 +19708,9 @@ H298 = (1.16,'kcal/mol','+|-',0.26), S298 = (-35.26,'cal/(mol*K)','+|-',0.13), ), - shortDesc = u"""Cs-CtCtCsCs BOZZELLI =3D Cs/Cs3/Ct + (Cs/Cs3/Ct - Cs/Cs4)""", + shortDesc = """Cs-CtCtCsCs BOZZELLI =3D Cs/Cs3/Ct + (Cs/Cs3/Ct - Cs/Cs4)""", longDesc = -u""" +""" """, ) @@ -19734,9 +19734,9 @@ H298 = (0,'kcal/mol'), S298 = (28.4,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -19758,9 +19758,9 @@ H298 = (1.16,'kcal/mol','+|-',0.26), S298 = (-35.26,'cal/(mol*K)','+|-',0.13), ), - shortDesc = u"""Cs-CbCtCsCs BOZZELLI =3D Cs/Cs3/Cb + (Cs/Cs3/Ct - Cs/Cs4)""", + shortDesc = """Cs-CbCtCsCs BOZZELLI =3D Cs/Cs3/Cb + (Cs/Cs3/Ct - Cs/Cs4)""", longDesc = -u""" +""" """, ) @@ -19782,9 +19782,9 @@ H298 = (1.16,'kcal/mol','+|-',0.26), S298 = (-35.26,'cal/(mol*K)','+|-',0.13), ), - shortDesc = u"""Cs-CbCbCsCs BENSON""", + shortDesc = """Cs-CbCbCsCs BENSON""", longDesc = -u""" +""" """, ) @@ -19800,10 +19800,10 @@ 4 [Cd,CO] u0 {1,S} 5 Cs u0 {1,S} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -19822,10 +19822,10 @@ 7 O2d u0 {3,D} 8 O2d u0 {4,D} """, - thermo = u'Cs-CsCsCsCs', - shortDesc = u"""""", + thermo = 'Cs-CsCsCsCs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -19850,9 +19850,9 @@ H298 = (19.9,'kJ/mol','+|-',4.33), S298 = (-150.69,'J/(mol*K)','+|-',5.92), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -19873,10 +19873,10 @@ 7 O2d u0 {2,D} 8 O2d u0 {3,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-O2d)CsCs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-O2d)CsCs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -19895,10 +19895,10 @@ 7 O2d u0 {2,D} 8 O2d u0 {3,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-Cd)Cs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-Cd)Cs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -19918,10 +19918,10 @@ 8 O2d u0 {4,D} 9 O2d u0 {5,D} """, - thermo = u'Cs-(Cds-Cdd-O2d)CsCsCs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-O2d)CsCsCs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -19941,10 +19941,10 @@ 8 O2d u0 {4,D} 9 C u0 {5,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)Cs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)Cs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -19963,10 +19963,10 @@ 7 C u0 {4,D} 8 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)Cs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)Cs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -19985,10 +19985,10 @@ 7 Cd u0 {4,D} 8 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-O2d)CsCsCs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)CsCsCs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -20007,10 +20007,10 @@ 7 Cd u0 {4,D} 8 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cds)Cs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cds)Cs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -20030,10 +20030,10 @@ 8 O2d u0 {3,D} 9 O2d u0 {5,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cdd-O2d)CsCs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cdd-O2d)CsCs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -20053,10 +20053,10 @@ 8 O2d u0 {3,D} 9 C u0 {5,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)Cs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)Cs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -20075,10 +20075,10 @@ 7 Cdd u0 {4,D} 8 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -20099,10 +20099,10 @@ 9 O2d u0 {5,D} 10 O2d u0 {6,D} """, - thermo = u'Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)CsCs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)CsCs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -20123,10 +20123,10 @@ 9 O2d u0 {5,D} 10 C u0 {6,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cds)Cs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cds)Cs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -20147,10 +20147,10 @@ 9 C u0 {5,D} 10 C u0 {6,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)Cs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)Cs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -20169,10 +20169,10 @@ 7 C u0 {3,D} 8 C u0 {4,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -20197,9 +20197,9 @@ H298 = (2.54,'kcal/mol','+|-',0.26), S298 = (-33.96,'cal/(mol*K)','+|-',0.13), ), - shortDesc = u"""Cs-CdCdCdCs BOZZELLI =3D Cs/Cs2/Cd2 + (Cs/Cs3/Cd - Cs/Cs4)""", + shortDesc = """Cs-CdCdCdCs BOZZELLI =3D Cs/Cs2/Cd2 + (Cs/Cs3/Cd - Cs/Cs4)""", longDesc = -u""" +""" """, ) @@ -20218,10 +20218,10 @@ 7 Cd u0 {3,D} 8 Cdd u0 {4,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)Cs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)Cs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -20241,10 +20241,10 @@ 8 Cd u0 {4,D} 9 O2d u0 {5,D} """, - thermo = u'Cs-(Cds-Cdd-O2d)CsCsCs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-O2d)CsCsCs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -20265,9 +20265,9 @@ 9 S2d u0 {5,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -20287,10 +20287,10 @@ 8 Cd u0 {4,D} 9 C u0 {5,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -20309,10 +20309,10 @@ 7 Cdd u0 {3,D} 8 Cdd u0 {4,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -20333,10 +20333,10 @@ 9 O2d u0 {5,D} 10 O2d u0 {6,D} """, - thermo = u'Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)CsCs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)CsCs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -20357,10 +20357,10 @@ 9 O2d u0 {5,D} 10 C u0 {6,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)Cs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)Cs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -20382,9 +20382,9 @@ 10 S2d u0 {6,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -20406,9 +20406,9 @@ 10 C u0 {6,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -20429,10 +20429,10 @@ 9 C u0 {5,D} 10 C u0 {6,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -20451,10 +20451,10 @@ 7 Cdd u0 {3,D} 8 Cdd u0 {4,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -20476,10 +20476,10 @@ 10 O2d u0 {6,D} 11 O2d u0 {7,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd)Cs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd)Cs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -20501,10 +20501,10 @@ 10 O2d u0 {6,D} 11 C u0 {7,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)Cs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)Cs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -20526,10 +20526,10 @@ 10 C u0 {6,D} 11 C u0 {7,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)Cs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)Cs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -20552,9 +20552,9 @@ 11 S2d u0 {7,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -20577,9 +20577,9 @@ 11 C u0 {7,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -20602,9 +20602,9 @@ 11 C u0 {7,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -20626,10 +20626,10 @@ 10 C u0 {6,D} 11 C u0 {7,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -20645,10 +20645,10 @@ 4 [Cd,CO] u0 {1,S} 5 Cs u0 {1,S} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CtCs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)CtCs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -20666,10 +20666,10 @@ 6 O2d u0 {2,D} 7 O2d u0 {3,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)Cs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)Cs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -20687,10 +20687,10 @@ 6 C u0 {3,D} 7 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cds)CtCs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cds)CtCs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -20708,10 +20708,10 @@ 6 Cd u0 {3,D} 7 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)Cs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)Cs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -20729,10 +20729,10 @@ 6 Cdd u0 {3,D} 7 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cdd-Cd)CtCs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cdd-Cd)CtCs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -20751,10 +20751,10 @@ 7 O2d u0 {3,D} 8 O2d u0 {4,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cds)Cs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cds)Cs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -20773,10 +20773,10 @@ 7 O2d u0 {3,D} 8 C u0 {4,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cds)CtCs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cds)CtCs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -20794,10 +20794,10 @@ 6 C u0 {2,D} 7 C u0 {3,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CtCs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)CtCs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -20815,10 +20815,10 @@ 6 Cd u0 {2,D} 7 Cd u0 {3,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -20836,10 +20836,10 @@ 6 Cdd u0 {2,D} 7 Cd u0 {3,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cds)CtCs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cds)CtCs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -20858,10 +20858,10 @@ 7 Cd u0 {3,D} 8 O2d u0 {4,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)Cs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)Cs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -20881,9 +20881,9 @@ 8 S2d u0 {4,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -20902,10 +20902,10 @@ 7 Cd u0 {3,D} 8 C u0 {4,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CtCs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)CtCs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -20923,10 +20923,10 @@ 6 Cdd u0 {2,D} 7 Cdd u0 {3,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CtCs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CtCs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -20946,10 +20946,10 @@ 8 O2d u0 {4,D} 9 O2d u0 {5,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)Cs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)Cs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -20969,10 +20969,10 @@ 8 O2d u0 {4,D} 9 C u0 {5,D} """, - thermo = u'Cs-(Cds-Cdd-O2d)(Cds-Cds)CtCs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-O2d)(Cds-Cds)CtCs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -20993,9 +20993,9 @@ 9 S2d u0 {5,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -21016,9 +21016,9 @@ 9 C u0 {5,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -21038,10 +21038,10 @@ 8 C u0 {4,D} 9 C u0 {5,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CtCs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)CtCs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -21057,10 +21057,10 @@ 4 [Cd,CO] u0 {1,S} 5 Cs u0 {1,S} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CbCs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)CbCs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -21078,10 +21078,10 @@ 6 O2d u0 {2,D} 7 O2d u0 {3,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)Cs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)Cs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -21099,10 +21099,10 @@ 6 C u0 {3,D} 7 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cds)CbCs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cds)CbCs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -21120,10 +21120,10 @@ 6 Cd u0 {3,D} 7 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)Cs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)Cs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -21141,10 +21141,10 @@ 6 Cdd u0 {3,D} 7 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cdd-Cd)CbCs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cdd-Cd)CbCs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -21163,10 +21163,10 @@ 7 O2d u0 {3,D} 8 O2d u0 {4,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cds)Cs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cds)Cs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -21185,10 +21185,10 @@ 7 O2d u0 {3,D} 8 C u0 {4,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cds)CbCs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cds)CbCs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -21206,10 +21206,10 @@ 6 C u0 {2,D} 7 C u0 {3,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CbCs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)CbCs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -21227,10 +21227,10 @@ 6 Cd u0 {2,D} 7 Cd u0 {3,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -21248,10 +21248,10 @@ 6 Cdd u0 {2,D} 7 Cd u0 {3,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cds)CbCs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cds)CbCs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -21270,10 +21270,10 @@ 7 Cd u0 {3,D} 8 O2d u0 {4,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)Cs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)Cs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -21293,9 +21293,9 @@ 8 S2d u0 {4,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -21314,10 +21314,10 @@ 7 Cd u0 {3,D} 8 C u0 {4,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CbCs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)CbCs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -21335,10 +21335,10 @@ 6 Cdd u0 {2,D} 7 Cdd u0 {3,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbCs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbCs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -21358,10 +21358,10 @@ 8 O2d u0 {4,D} 9 O2d u0 {5,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)Cs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)Cs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -21381,10 +21381,10 @@ 8 O2d u0 {4,D} 9 C u0 {5,D} """, - thermo = u'Cs-(Cds-Cdd-O2d)(Cds-Cds)CbCs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-O2d)(Cds-Cds)CbCs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -21405,9 +21405,9 @@ 9 S2d u0 {5,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -21428,9 +21428,9 @@ 9 C u0 {5,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -21450,10 +21450,10 @@ 8 C u0 {4,D} 9 C u0 {5,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CbCs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)CbCs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -21469,10 +21469,10 @@ 4 [Cd,CO] u0 {1,S} 5 Cs u0 {1,S} """, - thermo = u'Cs-(Cds-Cds)CtCtCs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)CtCtCs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -21489,10 +21489,10 @@ 5 Cs u0 {1,S} 6 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)Cs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)Cs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -21509,10 +21509,10 @@ 5 Cs u0 {1,S} 6 C u0 {2,D} """, - thermo = u'Cs-(Cds-Cds)CtCtCs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)CtCtCs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -21535,9 +21535,9 @@ H298 = (5.1,'kcal/mol','+|-',0.26), S298 = (-34.88,'cal/(mol*K)','+|-',0.13), ), - shortDesc = u"""Cs-CtCtCdCs BOZZELLI =3D Cs/Cd2/Cs2 + (Cs/Cs3/Ct - Cs/Cs4)""", + shortDesc = """Cs-CtCtCdCs BOZZELLI =3D Cs/Cd2/Cs2 + (Cs/Cs3/Ct - Cs/Cs4)""", longDesc = -u""" +""" """, ) @@ -21554,10 +21554,10 @@ 5 Cs u0 {1,S} 6 Cdd u0 {2,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)CtCtCs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-Cd)CtCtCs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -21575,10 +21575,10 @@ 6 Cs u0 {1,S} 7 O2d u0 {3,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)Cs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)Cs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -21597,9 +21597,9 @@ 7 S2d u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -21617,10 +21617,10 @@ 6 Cs u0 {1,S} 7 C u0 {3,D} """, - thermo = u'Cs-(Cds-Cds)CtCtCs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)CtCtCs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -21636,10 +21636,10 @@ 4 [Cd,CO] u0 {1,S} 5 Cs u0 {1,S} """, - thermo = u'Cs-(Cds-Cds)CbCtCs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)CbCtCs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -21656,10 +21656,10 @@ 5 Cs u0 {1,S} 6 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cds)CtCs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cds)CtCs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -21676,10 +21676,10 @@ 5 Cs u0 {1,S} 6 C u0 {2,D} """, - thermo = u'Cs-(Cds-Cds)CbCtCs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)CbCtCs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -21702,9 +21702,9 @@ H298 = (5.1,'kcal/mol','+|-',0.26), S298 = (-34.88,'cal/(mol*K)','+|-',0.13), ), - shortDesc = u"""Cs-CbCtCdCs BOZZELLI =3D Cs/Cb/Cd/Cs2 + (Cs/Cs3/Ct - Cs/Cs4)""", + shortDesc = """Cs-CbCtCdCs BOZZELLI =3D Cs/Cb/Cd/Cs2 + (Cs/Cs3/Ct - Cs/Cs4)""", longDesc = -u""" +""" """, ) @@ -21721,10 +21721,10 @@ 5 Cs u0 {1,S} 6 Cdd u0 {2,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)CbCtCs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-Cd)CbCtCs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -21742,10 +21742,10 @@ 6 Cs u0 {1,S} 7 O2d u0 {3,D} """, - thermo = u'Cs-(Cds-Cdd-O2d)(Cds-Cds)CtCs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-O2d)(Cds-Cds)CtCs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -21764,9 +21764,9 @@ 7 S2d u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -21790,9 +21790,9 @@ H298 = (5.1,'kcal/mol','+|-',0.26), S298 = (-34.88,'cal/(mol*K)','+|-',0.13), ), - shortDesc = u"""Cs-CbCtCdCs BOZZELLI =3D Cs/Cb/Cd/Cs2 + (Cs/Cs3/Ct - Cs/Cs4)""", + shortDesc = """Cs-CbCtCdCs BOZZELLI =3D Cs/Cb/Cd/Cs2 + (Cs/Cs3/Ct - Cs/Cs4)""", longDesc = -u""" +""" """, ) @@ -21808,10 +21808,10 @@ 4 [Cd,CO] u0 {1,S} 5 Cs u0 {1,S} """, - thermo = u'Cs-(Cds-Cds)CbCbCs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)CbCbCs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -21828,10 +21828,10 @@ 5 Cs u0 {1,S} 6 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)Cs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)Cs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -21848,10 +21848,10 @@ 5 Cs u0 {1,S} 6 C u0 {2,D} """, - thermo = u'Cs-(Cds-Cds)CbCbCs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)CbCbCs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -21874,9 +21874,9 @@ H298 = (5.1,'kcal/mol','+|-',0.26), S298 = (-34.88,'cal/(mol*K)','+|-',0.13), ), - shortDesc = u"""Cs-CbCbCdCs BOZZELLI =3D Cs/Cs2/Cb2 + (Cs/Cs3/Cd - Cs/Cs4)""", + shortDesc = """Cs-CbCbCdCs BOZZELLI =3D Cs/Cs2/Cb2 + (Cs/Cs3/Cd - Cs/Cs4)""", longDesc = -u""" +""" """, ) @@ -21893,10 +21893,10 @@ 5 Cs u0 {1,S} 6 Cdd u0 {2,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)CbCbCs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-Cd)CbCbCs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -21914,10 +21914,10 @@ 6 Cs u0 {1,S} 7 O2d u0 {3,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)Cs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)Cs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -21936,9 +21936,9 @@ 7 S2d u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -21956,10 +21956,10 @@ 6 Cs u0 {1,S} 7 C u0 {3,D} """, - thermo = u'Cs-(Cds-Cds)CbCbCs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)CbCbCs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -21981,9 +21981,9 @@ H298 = (6.23,'kcal/mol','+|-',0.26), S298 = (-35.34,'cal/(mol*K)','+|-',0.13), ), - shortDesc = u"""Cs-CtCtCtCs BOZZELLI =3D Cs/Cs2/Ct2 + (Cs/Cs3/Ct - Cs/Cs4)""", + shortDesc = """Cs-CtCtCtCs BOZZELLI =3D Cs/Cs2/Ct2 + (Cs/Cs3/Ct - Cs/Cs4)""", longDesc = -u""" +""" """, ) @@ -22005,9 +22005,9 @@ H298 = (6.23,'kcal/mol','+|-',0.26), S298 = (-35.34,'cal/(mol*K)','+|-',0.13), ), - shortDesc = u"""Cs-CbCtCtCs BOZZELLI =3D Cs/Cs2/Cb/Ct + (Cs/Cs3/Ct - Cs/Cs4)""", + shortDesc = """Cs-CbCtCtCs BOZZELLI =3D Cs/Cs2/Cb/Ct + (Cs/Cs3/Ct - Cs/Cs4)""", longDesc = -u""" +""" """, ) @@ -22029,9 +22029,9 @@ H298 = (6.43,'kcal/mol','+|-',0.26), S298 = (-35.34,'cal/(mol*K)','+|-',0.13), ), - shortDesc = u"""Cs-CbCbCtCs BOZZELLI =3D Cs/Cs2/Cb2 + (Cs/Cs3/Ct - Cs/Cs4)""", + shortDesc = """Cs-CbCbCtCs BOZZELLI =3D Cs/Cs2/Cb2 + (Cs/Cs3/Ct - Cs/Cs4)""", longDesc = -u""" +""" """, ) @@ -22053,9 +22053,9 @@ H298 = (6.23,'kcal/mol','+|-',0.26), S298 = (-35.34,'cal/(mol*K)','+|-',0.13), ), - shortDesc = u"""Cs-CbCbCbCs BOZZELLI =3D Cs/Cs2/Cb2 + (Cs/Cs3/Cb - Cs/Cs4)""", + shortDesc = """Cs-CbCbCbCs BOZZELLI =3D Cs/Cs2/Cb2 + (Cs/Cs3/Cb - Cs/Cs4)""", longDesc = -u""" +""" """, ) @@ -22071,10 +22071,10 @@ 4 [Cd,CO] u0 {1,S} 5 [Cd,CO] u0 {1,S} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds)', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -22094,10 +22094,10 @@ 8 O2d u0 {4,D} 9 O2d u0 {5,D} """, - thermo = u'Cs-CsCsCsCs', - shortDesc = u"""""", + thermo = 'Cs-CsCsCsCs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -22117,10 +22117,10 @@ 8 O2d u0 {3,D} 9 O2d u0 {4,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-O2d)(Cds-O2d)(Cds-Cds)', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-O2d)(Cds-Cds)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -22140,10 +22140,10 @@ 8 O2d u0 {3,D} 9 O2d u0 {4,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-O2d)(Cds-O2d)Cs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-O2d)Cs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -22163,10 +22163,10 @@ 8 O2d u0 {3,D} 9 O2d u0 {4,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-O2d)(Cds-O2d)(Cds-Cdd-Cd)', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-O2d)(Cds-Cdd-Cd)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -22187,10 +22187,10 @@ 9 O2d u0 {5,D} 10 O2d u0 {6,D} """, - thermo = u'Cs-(Cds-Cdd-O2d)CsCsCs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-O2d)CsCsCs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -22211,10 +22211,10 @@ 9 O2d u0 {5,D} 10 C u0 {6,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-O2d)(Cds-O2d)(Cds-Cds)', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-O2d)(Cds-Cds)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -22240,9 +22240,9 @@ H298 = (25.2,'kJ/mol','+|-',4.33), S298 = (-168.67,'J/(mol*K)','+|-',5.92), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -22264,10 +22264,10 @@ 8 O2d u0 {2,D} 9 O2d u0 {3,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-O2d)CsCs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-O2d)CsCs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -22287,10 +22287,10 @@ 8 O2d u0 {2,D} 9 O2d u0 {3,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cds)', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cds)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -22311,10 +22311,10 @@ 9 O2d u0 {4,D} 10 O2d u0 {6,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-O2d)Cs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-O2d)Cs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -22335,10 +22335,10 @@ 9 O2d u0 {4,D} 10 C u0 {6,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)(Cds-Cds)', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)(Cds-Cds)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -22358,10 +22358,10 @@ 8 O2d u0 {2,D} 9 O2d u0 {3,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -22383,10 +22383,10 @@ 10 O2d u0 {6,D} 11 O2d u0 {7,D} """, - thermo = u'Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)CsCs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)CsCs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -22408,10 +22408,10 @@ 10 O2d u0 {6,D} 11 C u0 {7,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cds)', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cds)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -22433,10 +22433,10 @@ 10 C u0 {6,D} 11 C u0 {7,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)(Cds-Cds)', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)(Cds-Cds)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -22456,10 +22456,10 @@ 8 C u0 {5,D} 9 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cds)', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cds)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -22479,10 +22479,10 @@ 8 Cd u0 {5,D} 9 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-O2d)CsCsCs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)CsCsCs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -22502,10 +22502,10 @@ 8 Cdd u0 {5,D} 9 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -22526,10 +22526,10 @@ 9 O2d u0 {3,D} 10 O2d u0 {6,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cdd-O2d)CsCs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cdd-O2d)CsCs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -22550,10 +22550,10 @@ 9 O2d u0 {3,D} 10 C u0 {6,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cds)', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cds)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -22573,10 +22573,10 @@ 8 Cdd u0 {5,D} 9 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -22598,10 +22598,10 @@ 10 O2d u0 {6,D} 11 O2d u0 {7,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)Cs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)Cs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -22623,10 +22623,10 @@ 10 O2d u0 {6,D} 11 C u0 {7,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -22648,10 +22648,10 @@ 10 C u0 {6,D} 11 C u0 {7,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cds)', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cds)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -22671,10 +22671,10 @@ 8 Cdd u0 {5,D} 9 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -22697,10 +22697,10 @@ 11 O2d u0 {7,D} 12 O2d u0 {8,D} """, - thermo = u'Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)Cs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)Cs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -22723,10 +22723,10 @@ 11 O2d u0 {7,D} 12 C u0 {8,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -22749,10 +22749,10 @@ 11 C u0 {7,D} 12 C u0 {8,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -22775,10 +22775,10 @@ 11 C u0 {7,D} 12 C u0 {8,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cds)', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cds)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -22798,10 +22798,10 @@ 8 C u0 {4,D} 9 C u0 {5,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds)', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -22821,10 +22821,10 @@ 8 Cd u0 {4,D} 9 Cd u0 {5,D} """, - thermo = u'Cs-CsCsCsCs', - shortDesc = u"""""", + thermo = 'Cs-CsCsCsCs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -22844,10 +22844,10 @@ 8 Cd u0 {4,D} 9 Cdd u0 {5,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -22868,10 +22868,10 @@ 9 Cd u0 {5,D} 10 O2d u0 {6,D} """, - thermo = u'Cs-(Cds-Cdd-O2d)CsCsCs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-O2d)CsCsCs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -22893,9 +22893,9 @@ 10 S2d u0 {6,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -22916,10 +22916,10 @@ 9 Cd u0 {5,D} 10 C u0 {6,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds)', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -22939,10 +22939,10 @@ 8 Cdd u0 {4,D} 9 Cdd u0 {5,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -22964,10 +22964,10 @@ 10 O2d u0 {6,D} 11 O2d u0 {7,D} """, - thermo = u'Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)CsCs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)CsCs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -22989,10 +22989,10 @@ 10 O2d u0 {6,D} 11 C u0 {7,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -23015,9 +23015,9 @@ 11 S2d u0 {7,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -23040,9 +23040,9 @@ 11 C u0 {7,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -23064,10 +23064,10 @@ 10 C u0 {6,D} 11 C u0 {7,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds)', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -23087,10 +23087,10 @@ 8 Cdd u0 {4,D} 9 Cdd u0 {5,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -23113,10 +23113,10 @@ 11 O2d u0 {7,D} 12 O2d u0 {8,D} """, - thermo = u'Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)Cs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)Cs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -23139,10 +23139,10 @@ 11 O2d u0 {7,D} 12 C u0 {8,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -23165,10 +23165,10 @@ 11 C u0 {7,D} 12 C u0 {8,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -23192,9 +23192,9 @@ 12 S2d u0 {8,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -23218,9 +23218,9 @@ 12 C u0 {8,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -23244,9 +23244,9 @@ 12 C u0 {8,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -23269,10 +23269,10 @@ 11 C u0 {7,D} 12 C u0 {8,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds)', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -23292,10 +23292,10 @@ 8 Cdd u0 {4,D} 9 Cdd u0 {5,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -23319,10 +23319,10 @@ 12 O2d u0 {8,D} 13 O2d u0 {9,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds)', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -23346,10 +23346,10 @@ 12 O2d u0 {8,D} 13 C u0 {9,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -23373,10 +23373,10 @@ 12 C u0 {8,D} 13 C u0 {9,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -23400,10 +23400,10 @@ 12 C u0 {8,D} 13 C u0 {9,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -23428,9 +23428,9 @@ 13 S2d u0 {9,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -23455,9 +23455,9 @@ 13 C u0 {9,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -23482,9 +23482,9 @@ 13 C u0 {9,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -23509,9 +23509,9 @@ 13 C u0 {9,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -23535,10 +23535,10 @@ 12 C u0 {8,D} 13 C u0 {9,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds)', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -23554,10 +23554,10 @@ 4 [Cd,CO] u0 {1,S} 5 [Cd,CO] u0 {1,S} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Ct', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Ct', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -23576,10 +23576,10 @@ 7 O2d u0 {3,D} 8 O2d u0 {4,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-O2d)(Cds-O2d)(Cds-Cds)', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-O2d)(Cds-Cds)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -23598,10 +23598,10 @@ 7 O2d u0 {2,D} 8 O2d u0 {3,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)Ct', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)Ct', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -23620,10 +23620,10 @@ 7 O2d u0 {2,D} 8 O2d u0 {3,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)(Cds-Cds)', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)(Cds-Cds)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -23642,10 +23642,10 @@ 7 O2d u0 {2,D} 8 O2d u0 {3,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-Cd)Ct', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-Cd)Ct', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -23665,10 +23665,10 @@ 8 O2d u0 {4,D} 9 O2d u0 {5,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cds)', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cds)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -23688,10 +23688,10 @@ 8 O2d u0 {4,D} 9 C u0 {5,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)Ct', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)Ct', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -23710,10 +23710,10 @@ 7 C u0 {4,D} 8 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)Ct', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)Ct', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -23732,10 +23732,10 @@ 7 Cd u0 {4,D} 8 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cds)', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cds)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -23754,10 +23754,10 @@ 7 Cd u0 {4,D} 8 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cds)Ct', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cds)Ct', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -23777,10 +23777,10 @@ 8 O2d u0 {3,D} 9 O2d u0 {5,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -23800,10 +23800,10 @@ 8 O2d u0 {3,D} 9 C u0 {5,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)Ct', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)Ct', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -23822,10 +23822,10 @@ 7 Cdd u0 {4,D} 8 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -23846,10 +23846,10 @@ 9 O2d u0 {5,D} 10 O2d u0 {6,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -23870,10 +23870,10 @@ 9 O2d u0 {5,D} 10 C u0 {6,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cds)Ct', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cds)Ct', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -23894,10 +23894,10 @@ 9 C u0 {5,D} 10 C u0 {6,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)Ct', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)Ct', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -23916,10 +23916,10 @@ 7 C u0 {3,D} 8 C u0 {4,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Ct', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Ct', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -23938,10 +23938,10 @@ 7 Cd u0 {3,D} 8 Cd u0 {4,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds)', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -23960,10 +23960,10 @@ 7 Cd u0 {3,D} 8 Cdd u0 {4,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)Ct', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)Ct', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -23983,10 +23983,10 @@ 8 Cd u0 {4,D} 9 O2d u0 {5,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -24007,9 +24007,9 @@ 9 S2d u0 {5,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -24029,10 +24029,10 @@ 8 Cd u0 {4,D} 9 C u0 {5,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Ct', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Ct', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -24051,10 +24051,10 @@ 7 Cdd u0 {3,D} 8 Cdd u0 {4,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -24075,10 +24075,10 @@ 9 O2d u0 {5,D} 10 O2d u0 {6,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -24099,10 +24099,10 @@ 9 O2d u0 {5,D} 10 C u0 {6,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)Ct', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)Ct', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -24124,9 +24124,9 @@ 10 S2d u0 {6,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -24148,9 +24148,9 @@ 10 C u0 {6,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -24171,10 +24171,10 @@ 9 C u0 {5,D} 10 C u0 {6,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Ct', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Ct', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -24193,10 +24193,10 @@ 7 Cdd u0 {3,D} 8 Cdd u0 {4,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -24218,10 +24218,10 @@ 10 O2d u0 {6,D} 11 O2d u0 {7,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -24243,10 +24243,10 @@ 10 O2d u0 {6,D} 11 C u0 {7,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)Ct', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)Ct', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -24268,10 +24268,10 @@ 10 C u0 {6,D} 11 C u0 {7,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)Ct', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)Ct', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -24294,9 +24294,9 @@ 11 S2d u0 {7,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -24319,9 +24319,9 @@ 11 C u0 {7,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -24344,9 +24344,9 @@ 11 C u0 {7,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -24368,10 +24368,10 @@ 10 C u0 {6,D} 11 C u0 {7,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Ct', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Ct', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -24387,10 +24387,10 @@ 4 [Cd,CO] u0 {1,S} 5 [Cd,CO] u0 {1,S} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cb', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cb', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -24409,10 +24409,10 @@ 7 O2d u0 {3,D} 8 O2d u0 {4,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-O2d)(Cds-O2d)(Cds-Cds)', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-O2d)(Cds-Cds)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -24431,10 +24431,10 @@ 7 O2d u0 {2,D} 8 O2d u0 {3,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)Cb', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)Cb', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -24453,10 +24453,10 @@ 7 O2d u0 {2,D} 8 O2d u0 {3,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)(Cds-Cds)', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)(Cds-Cds)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -24475,10 +24475,10 @@ 7 O2d u0 {2,D} 8 O2d u0 {3,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-Cd)Cb', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-Cd)Cb', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -24498,10 +24498,10 @@ 8 O2d u0 {4,D} 9 O2d u0 {5,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cds)', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cds)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -24521,10 +24521,10 @@ 8 O2d u0 {4,D} 9 C u0 {5,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)Cb', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)Cb', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -24543,10 +24543,10 @@ 7 C u0 {4,D} 8 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)Cb', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)Cb', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -24565,10 +24565,10 @@ 7 Cd u0 {4,D} 8 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cds)', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cds)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -24587,10 +24587,10 @@ 7 Cd u0 {4,D} 8 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cds)Cb', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cds)Cb', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -24610,10 +24610,10 @@ 8 O2d u0 {3,D} 9 O2d u0 {5,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -24633,10 +24633,10 @@ 8 O2d u0 {3,D} 9 C u0 {5,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)Cb', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)Cb', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -24655,10 +24655,10 @@ 7 Cdd u0 {4,D} 8 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -24679,10 +24679,10 @@ 9 O2d u0 {5,D} 10 O2d u0 {6,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -24703,10 +24703,10 @@ 9 O2d u0 {5,D} 10 C u0 {6,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cds)Cb', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cds)Cb', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -24727,10 +24727,10 @@ 9 C u0 {5,D} 10 C u0 {6,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)Cb', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)Cb', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -24749,10 +24749,10 @@ 7 C u0 {3,D} 8 C u0 {4,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cb', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cb', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -24771,10 +24771,10 @@ 7 Cd u0 {3,D} 8 Cd u0 {4,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds)', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -24793,10 +24793,10 @@ 7 Cd u0 {3,D} 8 Cdd u0 {4,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)Cb', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)Cb', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -24816,10 +24816,10 @@ 8 Cd u0 {4,D} 9 O2d u0 {5,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -24840,9 +24840,9 @@ 9 S2d u0 {5,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -24862,10 +24862,10 @@ 8 Cd u0 {4,D} 9 C u0 {5,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cb', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cb', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -24884,10 +24884,10 @@ 7 Cdd u0 {3,D} 8 Cdd u0 {4,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -24908,10 +24908,10 @@ 9 O2d u0 {5,D} 10 O2d u0 {6,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -24932,10 +24932,10 @@ 9 O2d u0 {5,D} 10 C u0 {6,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)Cb', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)Cb', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -24957,9 +24957,9 @@ 10 S2d u0 {6,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -24981,9 +24981,9 @@ 10 C u0 {6,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -25004,10 +25004,10 @@ 9 C u0 {5,D} 10 C u0 {6,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cb', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cb', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -25026,10 +25026,10 @@ 7 Cdd u0 {3,D} 8 Cdd u0 {4,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -25051,10 +25051,10 @@ 10 O2d u0 {6,D} 11 O2d u0 {7,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -25076,10 +25076,10 @@ 10 O2d u0 {6,D} 11 C u0 {7,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)Cb', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)Cb', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -25101,10 +25101,10 @@ 10 C u0 {6,D} 11 C u0 {7,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)Cb', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)Cb', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -25127,9 +25127,9 @@ 11 S2d u0 {7,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -25152,9 +25152,9 @@ 11 C u0 {7,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -25177,9 +25177,9 @@ 11 C u0 {7,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -25201,10 +25201,10 @@ 10 C u0 {6,D} 11 C u0 {7,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cb', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cb', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -25220,10 +25220,10 @@ 4 [Cd,CO] u0 {1,S} 5 [Cd,CO] u0 {1,S} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CtCt', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)CtCt', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -25241,10 +25241,10 @@ 6 O2d u0 {2,D} 7 O2d u0 {3,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)(Cds-Cds)', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)(Cds-Cds)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -25262,10 +25262,10 @@ 6 C u0 {3,D} 7 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cds)CtCt', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cds)CtCt', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -25283,10 +25283,10 @@ 6 Cd u0 {3,D} 7 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cds)', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cds)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -25304,10 +25304,10 @@ 6 Cdd u0 {3,D} 7 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cdd-Cd)CtCt', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cdd-Cd)CtCt', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -25326,10 +25326,10 @@ 7 O2d u0 {3,D} 8 O2d u0 {4,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -25348,10 +25348,10 @@ 7 O2d u0 {3,D} 8 C u0 {4,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cds)CtCt', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cds)CtCt', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -25369,10 +25369,10 @@ 6 C u0 {2,D} 7 C u0 {3,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CtCt', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)CtCt', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -25396,9 +25396,9 @@ H298 = (5.48,'kcal/mol','+|-',0.26), S298 = (-34.5,'cal/(mol*K)','+|-',0.13), ), - shortDesc = u"""Cs-CtCtCdCd BOZZELLI =3D Cs/Cs/Cd/Ct2 + (Cs/Cs3/Cd - Cs/Cs4)""", + shortDesc = """Cs-CtCtCdCd BOZZELLI =3D Cs/Cs/Cd/Ct2 + (Cs/Cs3/Cd - Cs/Cs4)""", longDesc = -u""" +""" """, ) @@ -25416,10 +25416,10 @@ 6 Cdd u0 {2,D} 7 Cd u0 {3,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cds)CtCt', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cds)CtCt', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -25438,10 +25438,10 @@ 7 Cd u0 {3,D} 8 O2d u0 {4,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -25461,9 +25461,9 @@ 8 S2d u0 {4,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -25482,10 +25482,10 @@ 7 Cd u0 {3,D} 8 C u0 {4,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CtCt', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)CtCt', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -25503,10 +25503,10 @@ 6 Cdd u0 {2,D} 7 Cdd u0 {3,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CtCt', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CtCt', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -25526,10 +25526,10 @@ 8 O2d u0 {4,D} 9 O2d u0 {5,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -25549,10 +25549,10 @@ 8 O2d u0 {4,D} 9 C u0 {5,D} """, - thermo = u'Cs-(Cds-Cdd-O2d)(Cds-Cds)CtCt', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-O2d)(Cds-Cds)CtCt', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -25573,9 +25573,9 @@ 9 S2d u0 {5,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -25596,9 +25596,9 @@ 9 C u0 {5,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -25618,10 +25618,10 @@ 8 C u0 {4,D} 9 C u0 {5,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CtCt', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)CtCt', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -25637,10 +25637,10 @@ 4 [Cd,CO] u0 {1,S} 5 [Cd,CO] u0 {1,S} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CbCt', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)CbCt', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -25658,10 +25658,10 @@ 6 O2d u0 {2,D} 7 O2d u0 {3,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)Ct', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)Ct', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -25679,10 +25679,10 @@ 6 C u0 {3,D} 7 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cds)CbCt', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cds)CbCt', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -25700,10 +25700,10 @@ 6 Cd u0 {3,D} 7 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)Ct', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)Ct', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -25721,10 +25721,10 @@ 6 Cdd u0 {3,D} 7 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cdd-Cd)CbCt', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cdd-Cd)CbCt', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -25743,10 +25743,10 @@ 7 O2d u0 {3,D} 8 O2d u0 {4,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cds)Ct', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cds)Ct', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -25765,10 +25765,10 @@ 7 O2d u0 {3,D} 8 C u0 {4,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cds)CbCt', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cds)CbCt', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -25786,10 +25786,10 @@ 6 C u0 {2,D} 7 C u0 {3,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CbCt', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)CbCt', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -25813,9 +25813,9 @@ H298 = (5.48,'kcal/mol','+|-',0.26), S298 = (-34.5,'cal/(mol*K)','+|-',0.13), ), - shortDesc = u"""Cs-CbCtCdCd BOZZELLI =3D Cs/Cs/Cb/Cd2 + (Cs/Cs3/Ct - Cs/Cs4)""", + shortDesc = """Cs-CbCtCdCd BOZZELLI =3D Cs/Cs/Cb/Cd2 + (Cs/Cs3/Ct - Cs/Cs4)""", longDesc = -u""" +""" """, ) @@ -25833,10 +25833,10 @@ 6 Cdd u0 {2,D} 7 Cd u0 {3,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cds)CbCt', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cds)CbCt', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -25855,10 +25855,10 @@ 7 Cd u0 {3,D} 8 O2d u0 {4,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)Ct', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)Ct', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -25878,9 +25878,9 @@ 8 S2d u0 {4,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -25899,10 +25899,10 @@ 7 Cd u0 {3,D} 8 C u0 {4,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CbCt', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)CbCt', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -25920,10 +25920,10 @@ 6 Cdd u0 {2,D} 7 Cdd u0 {3,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbCt', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbCt', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -25943,10 +25943,10 @@ 8 O2d u0 {4,D} 9 O2d u0 {5,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)Ct', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)Ct', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -25966,10 +25966,10 @@ 8 O2d u0 {4,D} 9 C u0 {5,D} """, - thermo = u'Cs-(Cds-Cdd-O2d)(Cds-Cds)CbCt', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-O2d)(Cds-Cds)CbCt', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -25990,9 +25990,9 @@ 9 S2d u0 {5,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -26013,9 +26013,9 @@ 9 C u0 {5,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -26035,10 +26035,10 @@ 8 C u0 {4,D} 9 C u0 {5,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CbCt', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)CbCt', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -26054,10 +26054,10 @@ 4 [Cd,CO] u0 {1,S} 5 [Cd,CO] u0 {1,S} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CbCb', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)CbCb', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -26075,10 +26075,10 @@ 6 O2d u0 {2,D} 7 O2d u0 {3,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)(Cds-Cds)', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)(Cds-Cds)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -26096,10 +26096,10 @@ 6 C u0 {3,D} 7 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cds)CbCb', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cds)CbCb', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -26117,10 +26117,10 @@ 6 Cd u0 {3,D} 7 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cds)', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cds)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -26138,10 +26138,10 @@ 6 Cdd u0 {3,D} 7 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cdd-Cd)CbCb', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cdd-Cd)CbCb', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -26160,10 +26160,10 @@ 7 O2d u0 {3,D} 8 O2d u0 {4,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -26182,10 +26182,10 @@ 7 O2d u0 {3,D} 8 C u0 {4,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cds)CbCb', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cds)CbCb', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -26203,10 +26203,10 @@ 6 C u0 {2,D} 7 C u0 {3,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CbCb', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)CbCb', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -26230,9 +26230,9 @@ H298 = (5.48,'kcal/mol','+|-',0.26), S298 = (-34.5,'cal/(mol*K)','+|-',0.13), ), - shortDesc = u"""Cs-CbCbCdCd BOZZELLI =3D Cs/Cs/Cb2/Cd + (Cs/Cs3/Cd - Cs/Cs4)""", + shortDesc = """Cs-CbCbCdCd BOZZELLI =3D Cs/Cs/Cb2/Cd + (Cs/Cs3/Cd - Cs/Cs4)""", longDesc = -u""" +""" """, ) @@ -26250,10 +26250,10 @@ 6 Cdd u0 {2,D} 7 Cd u0 {3,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cds)CbCb', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cds)CbCb', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -26272,10 +26272,10 @@ 7 Cd u0 {3,D} 8 O2d u0 {4,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -26295,9 +26295,9 @@ 8 S2d u0 {4,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -26316,10 +26316,10 @@ 7 Cd u0 {3,D} 8 C u0 {4,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CbCb', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)CbCb', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -26337,10 +26337,10 @@ 6 Cdd u0 {2,D} 7 Cdd u0 {3,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbCb', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbCb', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -26360,10 +26360,10 @@ 8 O2d u0 {4,D} 9 O2d u0 {5,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -26383,10 +26383,10 @@ 8 O2d u0 {4,D} 9 C u0 {5,D} """, - thermo = u'Cs-(Cds-Cdd-O2d)(Cds-Cds)CbCb', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-O2d)(Cds-Cds)CbCb', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -26407,9 +26407,9 @@ 9 S2d u0 {5,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -26430,9 +26430,9 @@ 9 C u0 {5,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -26452,10 +26452,10 @@ 8 C u0 {4,D} 9 C u0 {5,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CbCb', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)CbCb', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -26471,10 +26471,10 @@ 4 Ct u0 {1,S} 5 [Cd,CO] u0 {1,S} """, - thermo = u'Cs-(Cds-Cds)CtCtCt', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)CtCtCt', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -26491,10 +26491,10 @@ 5 Ct u0 {1,S} 6 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cds)', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cds)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -26512,9 +26512,9 @@ 6 C u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -26531,10 +26531,10 @@ 5 Ct u0 {1,S} 6 Cd u0 {2,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds)', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -26551,10 +26551,10 @@ 5 Ct u0 {1,S} 6 Cdd u0 {2,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)CtCtCt', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-Cd)CtCtCt', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -26572,10 +26572,10 @@ 6 Ct u0 {1,S} 7 O2d u0 {3,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -26594,9 +26594,9 @@ 7 S2d u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -26614,10 +26614,10 @@ 6 Ct u0 {1,S} 7 C u0 {3,D} """, - thermo = u'Cs-(Cds-Cds)CtCtCt', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)CtCtCt', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -26633,10 +26633,10 @@ 4 Ct u0 {1,S} 5 [Cd,CO] u0 {1,S} """, - thermo = u'Cs-(Cds-Cds)CbCtCt', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)CbCtCt', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -26653,10 +26653,10 @@ 5 Ct u0 {1,S} 6 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cds)CtCt', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cds)CtCt', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -26673,10 +26673,10 @@ 5 Ct u0 {1,S} 6 C u0 {2,D} """, - thermo = u'Cs-(Cds-Cds)CbCtCt', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)CbCtCt', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -26693,10 +26693,10 @@ 5 Ct u0 {1,S} 6 Cd u0 {2,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CtCt', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)CtCt', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -26713,10 +26713,10 @@ 5 Ct u0 {1,S} 6 Cdd u0 {2,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)CbCtCt', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-Cd)CbCtCt', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -26734,10 +26734,10 @@ 6 Ct u0 {1,S} 7 O2d u0 {3,D} """, - thermo = u'Cs-(Cds-Cdd-O2d)(Cds-Cds)CtCt', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-O2d)(Cds-Cds)CtCt', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -26756,9 +26756,9 @@ 7 S2d u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -26776,10 +26776,10 @@ 6 Ct u0 {1,S} 7 C u0 {3,D} """, - thermo = u'Cs-(Cds-Cds)CbCtCt', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)CbCtCt', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -26795,10 +26795,10 @@ 4 Ct u0 {1,S} 5 [Cd,CO] u0 {1,S} """, - thermo = u'Cs-(Cds-Cds)CbCbCt', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)CbCbCt', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -26815,10 +26815,10 @@ 5 Ct u0 {1,S} 6 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)Ct', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)Ct', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -26835,10 +26835,10 @@ 5 Ct u0 {1,S} 6 C u0 {2,D} """, - thermo = u'Cs-(Cds-Cds)CbCbCt', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)CbCbCt', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -26855,10 +26855,10 @@ 5 Ct u0 {1,S} 6 Cd u0 {2,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Ct', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Ct', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -26875,10 +26875,10 @@ 5 Ct u0 {1,S} 6 Cdd u0 {2,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)CbCbCt', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-Cd)CbCbCt', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -26896,10 +26896,10 @@ 6 Ct u0 {1,S} 7 O2d u0 {3,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)Ct', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)Ct', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -26918,9 +26918,9 @@ 7 S2d u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -26938,10 +26938,10 @@ 6 Ct u0 {1,S} 7 C u0 {3,D} """, - thermo = u'Cs-(Cds-Cds)CbCbCt', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)CbCbCt', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -26957,10 +26957,10 @@ 4 Cb u0 {1,S} 5 [Cd,CO] u0 {1,S} """, - thermo = u'Cs-(Cds-Cds)CbCbCb', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)CbCbCb', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -26977,10 +26977,10 @@ 5 Cb u0 {1,S} 6 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cds)', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cds)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -26997,10 +26997,10 @@ 5 Cb u0 {1,S} 6 C u0 {2,D} """, - thermo = u'Cs-(Cds-Cds)CbCbCb', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)CbCbCb', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -27017,10 +27017,10 @@ 5 Cb u0 {1,S} 6 Cd u0 {2,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds)', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -27037,10 +27037,10 @@ 5 Cb u0 {1,S} 6 Cdd u0 {2,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)CbCbCb', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-Cd)CbCbCb', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -27058,10 +27058,10 @@ 6 Cb u0 {1,S} 7 O2d u0 {3,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -27080,9 +27080,9 @@ 7 S2d u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -27100,10 +27100,10 @@ 6 Cb u0 {1,S} 7 C u0 {3,D} """, - thermo = u'Cs-(Cds-Cds)CbCbCb', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)CbCbCb', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -27119,10 +27119,10 @@ 4 Ct u0 {1,S} 5 Ct u0 {1,S} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds)', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -27138,10 +27138,10 @@ 4 Ct u0 {1,S} 5 Ct u0 {1,S} """, - thermo = u'Cs-(Cds-Cds)CtCtCt', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)CtCtCt', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -27157,10 +27157,10 @@ 4 Ct u0 {1,S} 5 Ct u0 {1,S} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CtCt', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)CtCt', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -27176,10 +27176,10 @@ 4 Cb u0 {1,S} 5 Ct u0 {1,S} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Ct', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Ct', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -27195,10 +27195,10 @@ 4 Cb u0 {1,S} 5 Cb u0 {1,S} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds)', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -27216,9 +27216,9 @@ 6 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -27239,9 +27239,9 @@ 9 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -27262,9 +27262,9 @@ 9 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -27286,9 +27286,9 @@ 10 C u0 {6,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -27310,9 +27310,9 @@ 10 S2d u0 {6,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -27333,9 +27333,9 @@ 9 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -27359,9 +27359,9 @@ 12 C u0 {8,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -27385,9 +27385,9 @@ 12 C u0 {8,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -27411,9 +27411,9 @@ 12 S2d u0 {8,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -27437,9 +27437,9 @@ 12 C u0 {8,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -27460,9 +27460,9 @@ 9 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -27483,9 +27483,9 @@ 9 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -27508,9 +27508,9 @@ 11 S2d u0 {7,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -27533,9 +27533,9 @@ 11 C u0 {7,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -27558,9 +27558,9 @@ 11 C u0 {7,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -27579,9 +27579,9 @@ 7 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -27600,9 +27600,9 @@ 7 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -27621,9 +27621,9 @@ 7 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -27643,9 +27643,9 @@ 8 S2d u0 {4,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -27665,9 +27665,9 @@ 8 C u0 {4,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -27686,9 +27686,9 @@ 7 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -27707,9 +27707,9 @@ 7 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -27728,9 +27728,9 @@ 7 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -27750,9 +27750,9 @@ 8 S2d u0 {4,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -27772,9 +27772,9 @@ 8 C u0 {4,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -27792,9 +27792,9 @@ 6 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -27812,9 +27812,9 @@ 6 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -27832,9 +27832,9 @@ 6 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -27852,9 +27852,9 @@ 6 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -27874,9 +27874,9 @@ 8 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -27896,9 +27896,9 @@ 8 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -27920,9 +27920,9 @@ 10 C u0 {6,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -27944,9 +27944,9 @@ 10 C u0 {6,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -27968,9 +27968,9 @@ 10 S2d u0 {6,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -27990,9 +27990,9 @@ 8 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -28012,9 +28012,9 @@ 8 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -28035,9 +28035,9 @@ 9 S2d u0 {5,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -28058,9 +28058,9 @@ 9 C u0 {5,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -28079,9 +28079,9 @@ 7 S2d u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -28104,9 +28104,9 @@ H298 = (1.36,'kcal/mol'), S298 = (-33.92,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", + shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = -u""" +""" """, ) @@ -28124,9 +28124,9 @@ 6 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -28146,9 +28146,9 @@ 8 S2d u0 {4,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -28168,9 +28168,9 @@ 8 S2d u0 {4,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -28191,9 +28191,9 @@ 9 S2d u0 {5,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -28211,9 +28211,9 @@ 6 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -28233,9 +28233,9 @@ 8 S2d u0 {4,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -28256,9 +28256,9 @@ 9 S2d u0 {4,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -28279,9 +28279,9 @@ 9 S2d u0 {4,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -28303,9 +28303,9 @@ 10 C u0 {6,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -28327,9 +28327,9 @@ 10 S2d u0 {6,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -28350,9 +28350,9 @@ 9 S2d u0 {4,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -28372,9 +28372,9 @@ 8 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -28394,9 +28394,9 @@ 8 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -28418,9 +28418,9 @@ 10 C u0 {6,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -28442,9 +28442,9 @@ 10 S2d u0 {6,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -28466,9 +28466,9 @@ 10 C u0 {6,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -28488,9 +28488,9 @@ 8 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -28510,9 +28510,9 @@ 8 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -28533,9 +28533,9 @@ 9 C u0 {5,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -28556,9 +28556,9 @@ 9 S2d u0 {5,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -28577,9 +28577,9 @@ 7 S2d u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -28598,9 +28598,9 @@ 7 S2d u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -28619,9 +28619,9 @@ 7 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -28640,9 +28640,9 @@ 7 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -28661,9 +28661,9 @@ 7 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -28683,9 +28683,9 @@ 8 C u0 {4,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -28705,9 +28705,9 @@ 8 S2d u0 {4,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -28726,9 +28726,9 @@ 7 S2d u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -28747,9 +28747,9 @@ 7 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -28768,9 +28768,9 @@ 7 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -28789,9 +28789,9 @@ 7 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -28811,9 +28811,9 @@ 8 S2d u0 {4,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -28833,9 +28833,9 @@ 8 C u0 {4,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -28854,9 +28854,9 @@ 7 S2d u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -28875,9 +28875,9 @@ 7 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -28896,9 +28896,9 @@ 7 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -28917,9 +28917,9 @@ 7 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -28939,9 +28939,9 @@ 8 S2d u0 {4,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -28961,9 +28961,9 @@ 8 C u0 {4,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -28983,9 +28983,9 @@ 8 S2d u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -29005,9 +29005,9 @@ 8 S2d u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -29027,9 +29027,9 @@ 8 S2d u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -29050,9 +29050,9 @@ 9 C u0 {5,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -29073,9 +29073,9 @@ 9 S2d u0 {5,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -29095,9 +29095,9 @@ 8 S2d u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -29117,9 +29117,9 @@ 8 S2d u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -29139,9 +29139,9 @@ 8 S2d u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -29162,9 +29162,9 @@ 9 S2d u0 {5,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -29185,9 +29185,9 @@ 9 C u0 {5,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -29208,9 +29208,9 @@ 9 S2d u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -29231,9 +29231,9 @@ 9 S2d u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -29255,9 +29255,9 @@ 10 S2d u0 {6,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -29279,9 +29279,9 @@ 10 C u0 {6,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -29302,9 +29302,9 @@ 9 S2d u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -29327,9 +29327,9 @@ 11 S2d u0 {7,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -29352,9 +29352,9 @@ 11 C u0 {7,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -29377,9 +29377,9 @@ 11 C u0 {7,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -29400,9 +29400,9 @@ 9 S2d u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -29422,9 +29422,9 @@ 8 S2d u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -29444,9 +29444,9 @@ 8 S2d u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -29467,9 +29467,9 @@ 9 S2d u0 {5,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -29490,9 +29490,9 @@ 9 C u0 {5,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -29512,9 +29512,9 @@ 8 S2d u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -29532,9 +29532,9 @@ 6 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -29553,9 +29553,9 @@ 7 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -29574,9 +29574,9 @@ 7 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -29595,9 +29595,9 @@ 7 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -29617,9 +29617,9 @@ 8 S2d u0 {4,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -29639,9 +29639,9 @@ 8 C u0 {4,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -29661,9 +29661,9 @@ 8 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -29683,9 +29683,9 @@ 8 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -29707,9 +29707,9 @@ 10 C u0 {6,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -29731,9 +29731,9 @@ 10 C u0 {6,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -29755,9 +29755,9 @@ 10 S2d u0 {6,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -29777,9 +29777,9 @@ 8 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -29799,9 +29799,9 @@ 8 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -29822,9 +29822,9 @@ 9 S2d u0 {5,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -29845,9 +29845,9 @@ 9 C u0 {5,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -29865,9 +29865,9 @@ 6 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -29886,9 +29886,9 @@ 7 S2d u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -29904,10 +29904,10 @@ 4 C u0 {1,S} 5 O2s u0 {1,S} """, - thermo = u'Cs-CsCsCsOs', - shortDesc = u"""""", + thermo = 'Cs-CsCsCsOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -29929,9 +29929,9 @@ H298 = (-20.3,'kJ/mol','+|-',3.24), S298 = (-144.38,'J/(mol*K)','+|-',4.44), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -29949,10 +29949,10 @@ 4 Cs u0 {1,S} 5 O2s u0 {1,S} """, - thermo = u'Cs-(Cds-Cds)CsCsOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)CsCsOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -29975,9 +29975,9 @@ H298 = (-10.9,'kJ/mol','+|-',4.39), S298 = (-148.7,'J/(mol*K)','+|-',6.02), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -30002,9 +30002,9 @@ H298 = (-14.6,'kJ/mol','+|-',3.24), S298 = (-153.23,'J/(mol*K)','+|-',4.44), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -30029,9 +30029,9 @@ H298 = (-6.6,'kcal/mol','+|-',0.4), S298 = (-32.56,'cal/(mol*K)','+|-',0.2), ), - shortDesc = u"""Cs-OCdCsCs BOZZELLI C/C3/O - (C/C3/H - C/Cb/C2/H), Hf-1 !!!WARNING! Cp1500 value taken as Cp1000""", + shortDesc = """Cs-OCdCsCs BOZZELLI C/C3/O - (C/C3/H - C/Cb/C2/H), Hf-1 !!!WARNING! Cp1500 value taken as Cp1000""", longDesc = -u""" +""" """, ) @@ -30048,10 +30048,10 @@ 5 O2s u0 {1,S} 6 Cdd u0 {2,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)CsCsOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-Cd)CsCsOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -30075,9 +30075,9 @@ H298 = (-9.725,'kcal/mol','+|-',0.4), S298 = (-36.5,'cal/(mol*K)','+|-',0.2), ), - shortDesc = u"""{C/CCO/O/C2} RAMAN & GREEN JPCA 2002, 106, 7937-7949""", + shortDesc = """{C/CCO/O/C2} RAMAN & GREEN JPCA 2002, 106, 7937-7949""", longDesc = -u""" +""" """, ) @@ -30095,10 +30095,10 @@ 6 O2s u0 {1,S} 7 C u0 {3,D} """, - thermo = u'Cs-(Cds-Cds)CsCsOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)CsCsOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -30114,10 +30114,10 @@ 4 Cs u0 {1,S} 5 Cs u0 {1,S} """, - thermo = u'Cs-(Cds-Cds)CsCsOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)CsCsOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -30139,9 +30139,9 @@ H298 = (-6.6,'kcal/mol','+|-',0.4), S298 = (-32.56,'cal/(mol*K)','+|-',0.2), ), - shortDesc = u"""Cs-OCbCsCs BOZZELLI C/C3/O - (C/C3/H - C/Cb/C2/H), Hf-1 !!!WARNING! Cp1500 value taken as Cp1000""", + shortDesc = """Cs-OCbCsCs BOZZELLI C/C3/O - (C/C3/H - C/Cb/C2/H), Hf-1 !!!WARNING! Cp1500 value taken as Cp1000""", longDesc = -u""" +""" """, ) @@ -30157,10 +30157,10 @@ 4 Cs u0 {1,S} 5 O2s u0 {1,S} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CsOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)CsOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -30178,10 +30178,10 @@ 6 O2d u0 {2,D} 7 O2d u0 {3,D} """, - thermo = u'Cs-CsCsCsOs', - shortDesc = u"""""", + thermo = 'Cs-CsCsCsOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -30205,9 +30205,9 @@ H298 = (-3.9,'kJ/mol','+|-',3.66), S298 = (-158.3,'J/(mol*K)','+|-',5.02), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -30227,10 +30227,10 @@ 6 Cd u0 {3,D} 7 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-O2d)CsCsOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)CsCsOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -30248,10 +30248,10 @@ 6 Cdd u0 {3,D} 7 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cdd-Cd)CsOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cdd-Cd)CsOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -30270,10 +30270,10 @@ 7 O2d u0 {3,D} 8 O2d u0 {4,D} """, - thermo = u'Cs-(Cds-Cdd-O2d)CsCsOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-O2d)CsCsOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -30292,10 +30292,10 @@ 7 O2d u0 {3,D} 8 C u0 {4,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cds)CsOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cds)CsOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -30313,10 +30313,10 @@ 6 C u0 {2,D} 7 C u0 {3,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CsOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)CsOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -30340,9 +30340,9 @@ H298 = (-8.01,'kcal/mol','+|-',0.4), S298 = (-34.34,'cal/(mol*K)','+|-',0.2), ), - shortDesc = u"""Cs-OCdCdCs Hf jwb 697 S,Cp from C/Cd2/C2""", + shortDesc = """Cs-OCdCdCs Hf jwb 697 S,Cp from C/Cd2/C2""", longDesc = -u""" +""" """, ) @@ -30360,10 +30360,10 @@ 6 Cdd u0 {2,D} 7 Cd u0 {3,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cds)CsOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cds)CsOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -30382,10 +30382,10 @@ 7 Cd u0 {3,D} 8 O2d u0 {4,D} """, - thermo = u'Cs-(Cds-Cdd-O2d)CsCsOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-O2d)CsCsOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -30404,10 +30404,10 @@ 7 Cd u0 {3,D} 8 C u0 {4,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CsOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)CsOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -30425,10 +30425,10 @@ 6 Cdd u0 {2,D} 7 Cdd u0 {3,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CsOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CsOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -30448,10 +30448,10 @@ 8 O2d u0 {4,D} 9 O2d u0 {5,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CsOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)CsOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -30471,10 +30471,10 @@ 8 O2d u0 {4,D} 9 C u0 {5,D} """, - thermo = u'Cs-(Cds-Cdd-O2d)(Cds-Cds)CsOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-O2d)(Cds-Cds)CsOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -30494,10 +30494,10 @@ 8 C u0 {4,D} 9 C u0 {5,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CsOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)CsOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -30513,10 +30513,10 @@ 4 Cs u0 {1,S} 5 O2s u0 {1,S} """, - thermo = u'Cs-(Cds-Cds)CtCsOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)CtCsOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -30533,10 +30533,10 @@ 5 O2s u0 {1,S} 6 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cds)CsOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cds)CsOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -30553,10 +30553,10 @@ 5 O2s u0 {1,S} 6 C u0 {2,D} """, - thermo = u'Cs-(Cds-Cds)CtCsOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)CtCsOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -30573,10 +30573,10 @@ 5 O2s u0 {1,S} 6 Cd u0 {2,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CsOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)CsOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -30593,10 +30593,10 @@ 5 O2s u0 {1,S} 6 Cdd u0 {2,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)CtCsOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-Cd)CtCsOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -30614,10 +30614,10 @@ 6 O2s u0 {1,S} 7 O2d u0 {3,D} """, - thermo = u'Cs-(Cds-Cdd-O2d)(Cds-Cds)CsOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-O2d)(Cds-Cds)CsOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -30635,10 +30635,10 @@ 6 O2s u0 {1,S} 7 C u0 {3,D} """, - thermo = u'Cs-(Cds-Cds)CtCsOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)CtCsOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -30654,10 +30654,10 @@ 4 Cs u0 {1,S} 5 O2s u0 {1,S} """, - thermo = u'Cs-(Cds-Cds)CbCsOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)CbCsOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -30674,10 +30674,10 @@ 5 O2s u0 {1,S} 6 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cds)CsOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cds)CsOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -30694,10 +30694,10 @@ 5 O2s u0 {1,S} 6 C u0 {2,D} """, - thermo = u'Cs-(Cds-Cds)CbCsOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)CbCsOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -30714,10 +30714,10 @@ 5 O2s u0 {1,S} 6 Cd u0 {2,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CsOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)CsOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -30734,10 +30734,10 @@ 5 O2s u0 {1,S} 6 Cdd u0 {2,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)CbCsOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-Cd)CbCsOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -30755,10 +30755,10 @@ 6 O2s u0 {1,S} 7 O2d u0 {3,D} """, - thermo = u'Cs-(Cds-Cdd-O2d)(Cds-Cds)CsOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-O2d)(Cds-Cds)CsOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -30776,10 +30776,10 @@ 6 O2s u0 {1,S} 7 C u0 {3,D} """, - thermo = u'Cs-(Cds-Cds)CbCsOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)CbCsOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -30795,10 +30795,10 @@ 4 Cs u0 {1,S} 5 O2s u0 {1,S} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CsOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)CsOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -30814,10 +30814,10 @@ 4 Cs u0 {1,S} 5 O2s u0 {1,S} """, - thermo = u'Cs-(Cds-Cds)CtCsOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)CtCsOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -30833,10 +30833,10 @@ 4 Cs u0 {1,S} 5 O2s u0 {1,S} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CsOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)CsOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -30852,10 +30852,10 @@ 4 [Cd,CO] u0 {1,S} 5 O2s u0 {1,S} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)O2s', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)O2s', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -30874,10 +30874,10 @@ 7 O2d u0 {3,D} 8 O2d u0 {4,D} """, - thermo = u'Cs-CsCsCsOs', - shortDesc = u"""""", + thermo = 'Cs-CsCsCsOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -30896,10 +30896,10 @@ 7 O2d u0 {2,D} 8 O2d u0 {3,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)O2s', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)O2s', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -30918,10 +30918,10 @@ 7 O2d u0 {2,D} 8 O2d u0 {3,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-O2d)CsOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-O2d)CsOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -30940,10 +30940,10 @@ 7 O2d u0 {2,D} 8 O2d u0 {3,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-Cd)O2s', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-Cd)O2s', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -30963,10 +30963,10 @@ 8 O2d u0 {4,D} 9 O2d u0 {5,D} """, - thermo = u'Cs-(Cds-Cdd-O2d)CsCsOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-O2d)CsCsOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -30986,10 +30986,10 @@ 8 O2d u0 {4,D} 9 C u0 {5,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)O2s', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)O2s', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -31014,9 +31014,9 @@ H298 = (3,'kJ/mol','+|-',3.49), S298 = (-160.69,'J/(mol*K)','+|-',4.77), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -31037,10 +31037,10 @@ 7 Cd u0 {4,D} 8 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-O2d)CsCsOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)CsCsOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -31059,10 +31059,10 @@ 7 Cd u0 {4,D} 8 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cds)O2s', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cds)O2s', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -31082,10 +31082,10 @@ 8 O2d u0 {3,D} 9 O2d u0 {5,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cdd-O2d)CsOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cdd-O2d)CsOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -31105,10 +31105,10 @@ 8 O2d u0 {3,D} 9 C u0 {5,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)O2s', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)O2s', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -31127,10 +31127,10 @@ 7 Cdd u0 {4,D} 8 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)O2s', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)O2s', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -31151,10 +31151,10 @@ 9 O2d u0 {5,D} 10 O2d u0 {6,D} """, - thermo = u'Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)CsOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)CsOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -31175,10 +31175,10 @@ 9 O2d u0 {5,D} 10 C u0 {6,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cds)O2s', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cds)O2s', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -31199,10 +31199,10 @@ 9 C u0 {5,D} 10 C u0 {6,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)O2s', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)O2s', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -31221,10 +31221,10 @@ 7 C u0 {3,D} 8 C u0 {4,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)O2s', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)O2s', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -31243,10 +31243,10 @@ 7 Cd u0 {3,D} 8 Cd u0 {4,D} """, - thermo = u'Cs-CsCsCsOs', - shortDesc = u"""""", + thermo = 'Cs-CsCsCsOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -31265,10 +31265,10 @@ 7 Cd u0 {3,D} 8 Cdd u0 {4,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)O2s', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)O2s', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -31288,10 +31288,10 @@ 8 Cd u0 {4,D} 9 O2d u0 {5,D} """, - thermo = u'Cs-(Cds-Cdd-O2d)CsCsOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-O2d)CsCsOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -31311,10 +31311,10 @@ 8 Cd u0 {4,D} 9 C u0 {5,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)O2s', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)O2s', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -31333,10 +31333,10 @@ 7 Cdd u0 {3,D} 8 Cdd u0 {4,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)O2s', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)O2s', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -31357,10 +31357,10 @@ 9 O2d u0 {5,D} 10 O2d u0 {6,D} """, - thermo = u'Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)CsOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)CsOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -31381,10 +31381,10 @@ 9 O2d u0 {5,D} 10 C u0 {6,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)O2s', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)O2s', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -31405,10 +31405,10 @@ 9 C u0 {5,D} 10 C u0 {6,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)O2s', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)O2s', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -31427,10 +31427,10 @@ 7 Cdd u0 {3,D} 8 Cdd u0 {4,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)O2s', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)O2s', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -31452,10 +31452,10 @@ 10 O2d u0 {6,D} 11 O2d u0 {7,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)O2s', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)O2s', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -31477,10 +31477,10 @@ 10 O2d u0 {6,D} 11 C u0 {7,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)O2s', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)O2s', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -31502,10 +31502,10 @@ 10 C u0 {6,D} 11 C u0 {7,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)O2s', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)O2s', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -31527,10 +31527,10 @@ 10 C u0 {6,D} 11 C u0 {7,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)O2s', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)O2s', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -31546,10 +31546,10 @@ 4 [Cd,CO] u0 {1,S} 5 O2s u0 {1,S} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CtOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)CtOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -31567,10 +31567,10 @@ 6 O2d u0 {2,D} 7 O2d u0 {3,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)O2s', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)O2s', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -31588,10 +31588,10 @@ 6 C u0 {3,D} 7 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cds)CtOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cds)CtOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -31609,10 +31609,10 @@ 6 Cd u0 {3,D} 7 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)O2s', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)O2s', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -31630,10 +31630,10 @@ 6 Cdd u0 {3,D} 7 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cdd-Cd)CtOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cdd-Cd)CtOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -31652,10 +31652,10 @@ 7 O2d u0 {3,D} 8 O2d u0 {4,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cds)O2s', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cds)O2s', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -31674,10 +31674,10 @@ 7 O2d u0 {3,D} 8 C u0 {4,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cds)CtOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cds)CtOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -31695,10 +31695,10 @@ 6 C u0 {2,D} 7 C u0 {3,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CtOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)CtOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -31716,10 +31716,10 @@ 6 Cd u0 {2,D} 7 Cd u0 {3,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)O2s', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)O2s', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -31737,10 +31737,10 @@ 6 Cdd u0 {2,D} 7 Cd u0 {3,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cds)CtOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cds)CtOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -31759,10 +31759,10 @@ 7 Cd u0 {3,D} 8 O2d u0 {4,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)O2s', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)O2s', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -31781,10 +31781,10 @@ 7 Cd u0 {3,D} 8 C u0 {4,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CtOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)CtOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -31802,10 +31802,10 @@ 6 Cdd u0 {2,D} 7 Cdd u0 {3,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CtOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CtOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -31825,10 +31825,10 @@ 8 O2d u0 {4,D} 9 O2d u0 {5,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)O2s', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)O2s', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -31848,10 +31848,10 @@ 8 O2d u0 {4,D} 9 C u0 {5,D} """, - thermo = u'Cs-(Cds-Cdd-O2d)(Cds-Cds)CtOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-O2d)(Cds-Cds)CtOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -31871,10 +31871,10 @@ 8 C u0 {4,D} 9 C u0 {5,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CtOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)CtOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -31890,10 +31890,10 @@ 4 [Cd,CO] u0 {1,S} 5 O2s u0 {1,S} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CbOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)CbOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -31911,10 +31911,10 @@ 6 O2d u0 {2,D} 7 O2d u0 {3,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)O2s', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)O2s', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -31932,10 +31932,10 @@ 6 C u0 {3,D} 7 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cds)CbOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cds)CbOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -31953,10 +31953,10 @@ 6 Cd u0 {3,D} 7 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)O2s', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)O2s', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -31974,10 +31974,10 @@ 6 Cdd u0 {3,D} 7 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cdd-Cd)CbOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cdd-Cd)CbOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -31996,10 +31996,10 @@ 7 O2d u0 {3,D} 8 O2d u0 {4,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cds)O2s', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cds)O2s', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -32018,10 +32018,10 @@ 7 O2d u0 {3,D} 8 C u0 {4,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cds)CbOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cds)CbOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -32039,10 +32039,10 @@ 6 C u0 {2,D} 7 C u0 {3,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CbOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)CbOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -32060,10 +32060,10 @@ 6 Cd u0 {2,D} 7 Cd u0 {3,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)O2s', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)O2s', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -32081,10 +32081,10 @@ 6 Cdd u0 {2,D} 7 Cd u0 {3,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cds)CbOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cds)CbOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -32103,10 +32103,10 @@ 7 Cd u0 {3,D} 8 O2d u0 {4,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)O2s', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)O2s', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -32125,10 +32125,10 @@ 7 Cd u0 {3,D} 8 C u0 {4,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CbOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)CbOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -32146,10 +32146,10 @@ 6 Cdd u0 {2,D} 7 Cdd u0 {3,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -32169,10 +32169,10 @@ 8 O2d u0 {4,D} 9 O2d u0 {5,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)O2s', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)O2s', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -32192,10 +32192,10 @@ 8 O2d u0 {4,D} 9 C u0 {5,D} """, - thermo = u'Cs-(Cds-Cdd-O2d)(Cds-Cds)CbOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-O2d)(Cds-Cds)CbOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -32215,10 +32215,10 @@ 8 C u0 {4,D} 9 C u0 {5,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CbOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)CbOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -32234,10 +32234,10 @@ 4 [Cd,CO] u0 {1,S} 5 O2s u0 {1,S} """, - thermo = u'Cs-(Cds-Cds)CtCtOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)CtCtOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -32254,10 +32254,10 @@ 5 O2s u0 {1,S} 6 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)O2s', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)O2s', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -32274,10 +32274,10 @@ 5 O2s u0 {1,S} 6 C u0 {2,D} """, - thermo = u'Cs-(Cds-Cds)CtCtOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)CtCtOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -32294,10 +32294,10 @@ 5 O2s u0 {1,S} 6 Cd u0 {2,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)O2s', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)O2s', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -32314,10 +32314,10 @@ 5 O2s u0 {1,S} 6 Cdd u0 {2,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)CtCtOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-Cd)CtCtOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -32335,10 +32335,10 @@ 6 O2s u0 {1,S} 7 O2d u0 {3,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)O2s', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)O2s', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -32356,10 +32356,10 @@ 6 O2s u0 {1,S} 7 C u0 {3,D} """, - thermo = u'Cs-(Cds-Cds)CtCtOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)CtCtOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -32375,10 +32375,10 @@ 4 [Cd,CO] u0 {1,S} 5 O2s u0 {1,S} """, - thermo = u'Cs-(Cds-Cds)CbCtOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)CbCtOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -32395,10 +32395,10 @@ 5 O2s u0 {1,S} 6 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cds)CtOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cds)CtOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -32415,10 +32415,10 @@ 5 O2s u0 {1,S} 6 C u0 {2,D} """, - thermo = u'Cs-(Cds-Cds)CbCtOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)CbCtOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -32435,10 +32435,10 @@ 5 O2s u0 {1,S} 6 Cd u0 {2,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CtOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)CtOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -32455,10 +32455,10 @@ 5 O2s u0 {1,S} 6 Cdd u0 {2,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)CbCtOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-Cd)CbCtOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -32476,10 +32476,10 @@ 6 O2s u0 {1,S} 7 O2d u0 {3,D} """, - thermo = u'Cs-(Cds-Cdd-O2d)(Cds-Cds)CtOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-O2d)(Cds-Cds)CtOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -32497,10 +32497,10 @@ 6 O2s u0 {1,S} 7 C u0 {3,D} """, - thermo = u'Cs-(Cds-Cds)CbCtOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)CbCtOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -32516,10 +32516,10 @@ 4 [Cd,CO] u0 {1,S} 5 O2s u0 {1,S} """, - thermo = u'Cs-(Cds-Cds)CbCbOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)CbCbOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -32536,10 +32536,10 @@ 5 O2s u0 {1,S} 6 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)O2s', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)O2s', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -32556,10 +32556,10 @@ 5 O2s u0 {1,S} 6 C u0 {2,D} """, - thermo = u'Cs-(Cds-Cds)CbCbOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)CbCbOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -32576,10 +32576,10 @@ 5 O2s u0 {1,S} 6 Cd u0 {2,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)O2s', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)O2s', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -32596,10 +32596,10 @@ 5 O2s u0 {1,S} 6 Cdd u0 {2,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)CbCbOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-Cd)CbCbOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -32617,10 +32617,10 @@ 6 O2s u0 {1,S} 7 O2d u0 {3,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)O2s', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)O2s', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -32638,10 +32638,10 @@ 6 O2s u0 {1,S} 7 C u0 {3,D} """, - thermo = u'Cs-(Cds-Cds)CbCbOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)CbCbOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -32657,10 +32657,10 @@ 4 Ct u0 {1,S} 5 O2s u0 {1,S} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)O2s', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)O2s', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -32676,10 +32676,10 @@ 4 Ct u0 {1,S} 5 O2s u0 {1,S} """, - thermo = u'Cs-(Cds-Cds)CtCtOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)CtCtOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -32695,10 +32695,10 @@ 4 Ct u0 {1,S} 5 O2s u0 {1,S} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)CtOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)CtOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -32714,10 +32714,10 @@ 4 Cb u0 {1,S} 5 O2s u0 {1,S} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)O2s', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)O2s', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -32733,10 +32733,10 @@ 4 O2s u0 {1,S} 5 O2s u0 {1,S} """, - thermo = u'Cs-CsCsOsOs', - shortDesc = u"""""", + thermo = 'Cs-CsCsOsOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -32758,9 +32758,9 @@ H298 = (-69.2,'kJ/mol','+|-',4.92), S298 = (-163.77,'J/(mol*K)','+|-',6.74), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -32778,10 +32778,10 @@ 4 O2s u0 {1,S} 5 O2s u0 {1,S} """, - thermo = u'Cs-(Cds-Cds)CsOsOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)CsOsOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -32798,10 +32798,10 @@ 5 O2s u0 {1,S} 6 O2d u0 {2,D} """, - thermo = u'Cs-CsCsOsOs', - shortDesc = u"""""", + thermo = 'Cs-CsCsOsOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -32824,9 +32824,9 @@ H298 = (-62.8,'kJ/mol','+|-',4.92), S298 = (-170.44,'J/(mol*K)','+|-',6.74), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -32845,10 +32845,10 @@ 5 O2s u0 {1,S} 6 Cd u0 {2,D} """, - thermo = u'Cs-CsCsOsOs', - shortDesc = u"""""", + thermo = 'Cs-CsCsOsOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -32865,10 +32865,10 @@ 5 O2s u0 {1,S} 6 Cdd u0 {2,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)CsOsOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-Cd)CsOsOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -32886,10 +32886,10 @@ 6 O2s u0 {1,S} 7 O2d u0 {3,D} """, - thermo = u'Cs-(Cds-Cds)CsOsOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)CsOsOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -32907,10 +32907,10 @@ 6 O2s u0 {1,S} 7 C u0 {3,D} """, - thermo = u'Cs-(Cds-Cds)CsOsOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)CsOsOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -32926,10 +32926,10 @@ 4 O2s u0 {1,S} 5 O2s u0 {1,S} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)OsOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)OsOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -32947,10 +32947,10 @@ 6 O2d u0 {2,D} 7 O2d u0 {3,D} """, - thermo = u'Cs-CsCsOsOs', - shortDesc = u"""""", + thermo = 'Cs-CsCsOsOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -32968,10 +32968,10 @@ 6 C u0 {3,D} 7 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cds)OsOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cds)OsOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -32989,10 +32989,10 @@ 6 Cd u0 {3,D} 7 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-O2d)CsOsOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)CsOsOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -33010,10 +33010,10 @@ 6 Cdd u0 {3,D} 7 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cdd-Cd)OsOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cdd-Cd)OsOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -33032,10 +33032,10 @@ 7 O2d u0 {3,D} 8 O2d u0 {4,D} """, - thermo = u'Cs-(Cds-Cdd-O2d)CsOsOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-O2d)CsOsOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -33054,10 +33054,10 @@ 7 O2d u0 {3,D} 8 C u0 {4,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cds)OsOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cds)OsOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -33081,9 +33081,9 @@ H298 = (-55.7,'kJ/mol','+|-',4.92), S298 = (-179.76,'J/(mol*K)','+|-',6.74), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -33103,10 +33103,10 @@ 6 Cd u0 {2,D} 7 Cd u0 {3,D} """, - thermo = u'Cs-CsCsOsOs', - shortDesc = u"""""", + thermo = 'Cs-CsCsOsOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -33124,10 +33124,10 @@ 6 Cdd u0 {2,D} 7 Cd u0 {3,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cds)OsOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cds)OsOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -33146,10 +33146,10 @@ 7 Cd u0 {3,D} 8 O2d u0 {4,D} """, - thermo = u'Cs-(Cds-Cdd-O2d)CsOsOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-O2d)CsOsOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -33168,10 +33168,10 @@ 7 Cd u0 {3,D} 8 C u0 {4,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)OsOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)OsOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -33189,10 +33189,10 @@ 6 Cdd u0 {2,D} 7 Cdd u0 {3,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)OsOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)OsOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -33212,10 +33212,10 @@ 8 O2d u0 {4,D} 9 O2d u0 {5,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)OsOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)OsOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -33235,10 +33235,10 @@ 8 O2d u0 {4,D} 9 C u0 {5,D} """, - thermo = u'Cs-(Cds-Cdd-O2d)(Cds-Cds)OsOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-O2d)(Cds-Cds)OsOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -33258,10 +33258,10 @@ 8 C u0 {4,D} 9 C u0 {5,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)OsOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)OsOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -33277,10 +33277,10 @@ 4 O2s u0 {1,S} 5 O2s u0 {1,S} """, - thermo = u'Cs-(Cds-Cds)CsOsOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)CsOsOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -33296,10 +33296,10 @@ 4 O2s u0 {1,S} 5 O2s u0 {1,S} """, - thermo = u'Cs-(Cds-Cds)CtOsOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)CtOsOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -33316,10 +33316,10 @@ 5 O2s u0 {1,S} 6 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cds)OsOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cds)OsOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -33336,10 +33336,10 @@ 5 O2s u0 {1,S} 6 C u0 {2,D} """, - thermo = u'Cs-(Cds-Cds)CtOsOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)CtOsOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -33356,10 +33356,10 @@ 5 O2s u0 {1,S} 6 Cd u0 {2,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)OsOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)OsOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -33376,10 +33376,10 @@ 5 O2s u0 {1,S} 6 Cdd u0 {2,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)CtOsOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-Cd)CtOsOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -33397,10 +33397,10 @@ 6 O2s u0 {1,S} 7 O2d u0 {3,D} """, - thermo = u'Cs-(Cds-Cdd-O2d)(Cds-Cds)OsOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-O2d)(Cds-Cds)OsOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -33418,10 +33418,10 @@ 6 O2s u0 {1,S} 7 C u0 {3,D} """, - thermo = u'Cs-(Cds-Cds)CtOsOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)CtOsOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -33437,10 +33437,10 @@ 4 O2s u0 {1,S} 5 O2s u0 {1,S} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)OsOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)OsOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -33456,10 +33456,10 @@ 4 O2s u0 {1,S} 5 O2s u0 {1,S} """, - thermo = u'Cs-(Cds-Cds)CsOsOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)CsOsOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -33475,10 +33475,10 @@ 4 O2s u0 {1,S} 5 O2s u0 {1,S} """, - thermo = u'Cs-(Cds-Cds)CbOsOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)CbOsOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -33495,10 +33495,10 @@ 5 O2s u0 {1,S} 6 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cds)OsOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cds)OsOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -33515,10 +33515,10 @@ 5 O2s u0 {1,S} 6 C u0 {2,D} """, - thermo = u'Cs-(Cds-Cds)CbOsOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)CbOsOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -33535,10 +33535,10 @@ 5 O2s u0 {1,S} 6 Cd u0 {2,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)OsOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)OsOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -33555,10 +33555,10 @@ 5 O2s u0 {1,S} 6 Cdd u0 {2,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)CbOsOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-Cd)CbOsOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -33576,10 +33576,10 @@ 6 O2s u0 {1,S} 7 O2d u0 {3,D} """, - thermo = u'Cs-(Cds-Cdd-O2d)(Cds-Cds)OsOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-O2d)(Cds-Cds)OsOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -33597,10 +33597,10 @@ 6 O2s u0 {1,S} 7 C u0 {3,D} """, - thermo = u'Cs-(Cds-Cds)CbOsOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)CbOsOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -33616,10 +33616,10 @@ 4 O2s u0 {1,S} 5 O2s u0 {1,S} """, - thermo = u'Cs-(Cds-Cds)CtOsOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)CtOsOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -33635,10 +33635,10 @@ 4 O2s u0 {1,S} 5 O2s u0 {1,S} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)OsOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)OsOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -33654,10 +33654,10 @@ 4 O2s u0 {1,S} 5 O2s u0 {1,S} """, - thermo = u'Cs-CsOsOsOs', - shortDesc = u"""""", + thermo = 'Cs-CsOsOsOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -33679,9 +33679,9 @@ H298 = (-19,'kcal/mol','+|-',0.4), S298 = (-33.56,'cal/(mol*K)','+|-',0.2), ), - shortDesc = u"""Cs-OOOCs BOZZELLI est !!!WARNING! Cp1500 value taken as Cp1000""", + shortDesc = """Cs-OOOCs BOZZELLI est !!!WARNING! Cp1500 value taken as Cp1000""", longDesc = -u""" +""" """, ) @@ -33697,10 +33697,10 @@ 4 O2s u0 {1,S} 5 O2s u0 {1,S} """, - thermo = u'Cs-(Cds-Cds)OsOsOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)OsOsOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -33717,10 +33717,10 @@ 5 O2s u0 {1,S} 6 O2d u0 {2,D} """, - thermo = u'Cs-CsOsOsOs', - shortDesc = u"""""", + thermo = 'Cs-CsOsOsOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -33737,10 +33737,10 @@ 5 O2s u0 {1,S} 6 C u0 {2,D} """, - thermo = u'Cs-(Cds-Cds)OsOsOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)OsOsOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -33757,10 +33757,10 @@ 5 O2s u0 {1,S} 6 Cd u0 {2,D} """, - thermo = u'Cs-CsOsOsOs', - shortDesc = u"""""", + thermo = 'Cs-CsOsOsOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -33777,10 +33777,10 @@ 5 O2s u0 {1,S} 6 Cdd u0 {2,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)OsOsOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-Cd)OsOsOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -33798,10 +33798,10 @@ 6 O2s u0 {1,S} 7 O2d u0 {3,D} """, - thermo = u'Cs-(Cds-Cds)OsOsOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)OsOsOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -33819,10 +33819,10 @@ 6 O2s u0 {1,S} 7 C u0 {3,D} """, - thermo = u'Cs-(Cds-Cds)OsOsOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)OsOsOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -33838,10 +33838,10 @@ 4 O2s u0 {1,S} 5 O2s u0 {1,S} """, - thermo = u'Cs-(Cds-Cds)OsOsOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)OsOsOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -33857,10 +33857,10 @@ 4 O2s u0 {1,S} 5 O2s u0 {1,S} """, - thermo = u'Cs-(Cds-Cds)OsOsOs', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)OsOsOs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -33882,9 +33882,9 @@ H298 = (-23,'kcal/mol','+|-',0.4), S298 = (-35.56,'cal/(mol*K)','+|-',0.2), ), - shortDesc = u"""Cs-OOOO BOZZELLI est !!!WARNING! Cp1500 value taken as Cp1000""", + shortDesc = """Cs-OOOO BOZZELLI est !!!WARNING! Cp1500 value taken as Cp1000""", longDesc = -u""" +""" """, ) @@ -33900,10 +33900,10 @@ 4 O2s u0 {1,S} 5 H u0 {1,S} """, - thermo = u'Cs-CsOsOsH', - shortDesc = u"""""", + thermo = 'Cs-CsOsOsH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -33925,9 +33925,9 @@ H298 = (-16,'kcal/mol','+|-',0.24), S298 = (-12.07,'cal/(mol*K)','+|-',0.12), ), - shortDesc = u"""Cs-OOCsH BENSON Hf, BOZZELLI C/C3/H - C/C2/O/H !!!WARNING! Cp1500 value taken as Cp1000""", + shortDesc = """Cs-OOCsH BENSON Hf, BOZZELLI C/C3/H - C/C2/O/H !!!WARNING! Cp1500 value taken as Cp1000""", longDesc = -u""" +""" """, ) @@ -33943,10 +33943,10 @@ 4 O2s u0 {1,S} 5 H u0 {1,S} """, - thermo = u'Cs-(Cds-Cds)OsOsH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)OsOsH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -33963,10 +33963,10 @@ 5 H u0 {1,S} 6 O2d u0 {2,D} """, - thermo = u'Cs-CsOsOsH', - shortDesc = u"""""", + thermo = 'Cs-CsOsOsH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -33983,10 +33983,10 @@ 5 H u0 {1,S} 6 C u0 {2,D} """, - thermo = u'Cs-(Cds-Cds)OsOsH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)OsOsH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -34003,10 +34003,10 @@ 5 H u0 {1,S} 6 Cd u0 {2,D} """, - thermo = u'Cs-CsOsOsH', - shortDesc = u"""""", + thermo = 'Cs-CsOsOsH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -34023,10 +34023,10 @@ 5 H u0 {1,S} 6 Cdd u0 {2,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)OsOsH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-Cd)OsOsH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -34044,10 +34044,10 @@ 6 H u0 {1,S} 7 O2d u0 {3,D} """, - thermo = u'Cs-(Cds-Cds)OsOsH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)OsOsH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -34065,10 +34065,10 @@ 6 H u0 {1,S} 7 C u0 {3,D} """, - thermo = u'Cs-(Cds-Cds)OsOsH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)OsOsH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -34084,10 +34084,10 @@ 4 O2s u0 {1,S} 5 H u0 {1,S} """, - thermo = u'Cs-(Cds-Cds)OsOsH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)OsOsH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -34103,10 +34103,10 @@ 4 O2s u0 {1,S} 5 H u0 {1,S} """, - thermo = u'Cs-(Cds-Cds)OsOsH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)OsOsH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -34123,9 +34123,9 @@ 5 H u0 {1,S} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -34147,9 +34147,9 @@ H298 = (-11.1,'kcal/mol'), S298 = (-16.14,'cal/(mol*K)'), ), - shortDesc = u"""CAC CBS-QB3 1DHR calc""", + shortDesc = """CAC CBS-QB3 1DHR calc""", longDesc = -u""" +""" """, ) @@ -34166,9 +34166,9 @@ 5 H u0 {1,S} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -34185,9 +34185,9 @@ 5 H u0 {1,S} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -34204,9 +34204,9 @@ 5 H u0 {1,S} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -34223,9 +34223,9 @@ 5 S2s u0 {1,S} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -34247,9 +34247,9 @@ H298 = (-11.26,'kcal/mol'), S298 = (-39.73,'cal/(mol*K)'), ), - shortDesc = u"""CAC CBS-QB3 1DHR calc""", + shortDesc = """CAC CBS-QB3 1DHR calc""", longDesc = -u""" +""" """, ) @@ -34265,10 +34265,10 @@ 4 O2s u0 {1,S} 5 S2s u0 {1,S} """, - thermo = u'Cs-CsOsOsSs', - shortDesc = u"""""", + thermo = 'Cs-CsOsOsSs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -34290,9 +34290,9 @@ H298 = (-21.41,'kcal/mol'), S298 = (-36.7,'cal/(mol*K)'), ), - shortDesc = u"""CAC calc 1D-HR""", + shortDesc = """CAC calc 1D-HR""", longDesc = -u""" +""" """, ) @@ -34308,10 +34308,10 @@ 4 O2s u0 {1,S} 5 H u0 {1,S} """, - thermo = u'Cs-CsCsOsH', - shortDesc = u"""""", + thermo = 'Cs-CsCsOsH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -34333,9 +34333,9 @@ H298 = (-25.1,'kJ/mol','+|-',2.83), S298 = (-52.05,'J/(mol*K)','+|-',3.88), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -34353,10 +34353,10 @@ 4 O2s u0 {1,S} 5 H u0 {1,S} """, - thermo = u'Cs-(Cds-Cds)CsOsH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)CsOsH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -34379,9 +34379,9 @@ H298 = (-6,'kcal/mol','+|-',0.24), S298 = (-11.1,'cal/(mol*K)','+|-',0.12), ), - shortDesc = u"""Cs-OCOCsH BOZZELLI""", + shortDesc = """Cs-OCOCsH BOZZELLI""", longDesc = -u""" +""" """, ) @@ -34404,9 +34404,9 @@ H298 = (-24,'kJ/mol','+|-',3.19), S298 = (-61.06,'J/(mol*K)','+|-',4.36), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -34431,9 +34431,9 @@ H298 = (-6,'kcal/mol','+|-',0.24), S298 = (-11.1,'cal/(mol*K)','+|-',0.12), ), - shortDesc = u"""Cs-OCdCsH BOZZELLI""", + shortDesc = """Cs-OCdCsH BOZZELLI""", longDesc = -u""" +""" """, ) @@ -34450,10 +34450,10 @@ 5 H u0 {1,S} 6 Cdd u0 {2,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)CsOsH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-Cd)CsOsH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -34477,9 +34477,9 @@ H298 = (-8.37,'kcal/mol','+|-',0.24), S298 = (-13.04,'cal/(mol*K)','+|-',0.12), ), - shortDesc = u"""{C/CCO/O/C/H} RAMAN & GREEN JPCA 2002, 106, 7937-7949""", + shortDesc = """{C/CCO/O/C/H} RAMAN & GREEN JPCA 2002, 106, 7937-7949""", longDesc = -u""" +""" """, ) @@ -34497,10 +34497,10 @@ 6 H u0 {1,S} 7 C u0 {3,D} """, - thermo = u'Cs-(Cds-Cds)CsOsH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)CsOsH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -34516,10 +34516,10 @@ 4 O2s u0 {1,S} 5 H u0 {1,S} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)OsH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)OsH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -34537,10 +34537,10 @@ 6 O2d u0 {2,D} 7 O2d u0 {3,D} """, - thermo = u'Cs-CsCsOsH', - shortDesc = u"""""", + thermo = 'Cs-CsCsOsH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -34558,10 +34558,10 @@ 6 C u0 {3,D} 7 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cds)OsH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cds)OsH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -34579,10 +34579,10 @@ 6 Cd u0 {3,D} 7 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-O2d)CsOsH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)CsOsH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -34600,10 +34600,10 @@ 6 Cdd u0 {3,D} 7 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cdd-Cd)OsH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cdd-Cd)OsH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -34622,10 +34622,10 @@ 7 O2d u0 {3,D} 8 O2d u0 {4,D} """, - thermo = u'Cs-(Cds-Cdd-O2d)CsOsH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-O2d)CsOsH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -34644,10 +34644,10 @@ 7 O2d u0 {3,D} 8 C u0 {4,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cds)OsH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cds)OsH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -34671,9 +34671,9 @@ H298 = (-17.4,'kJ/mol','+|-',3.1), S298 = (-64.14,'J/(mol*K)','+|-',4.24), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -34699,9 +34699,9 @@ H298 = (-6.67,'kcal/mol','+|-',0.24), S298 = (-10.42,'cal/(mol*K)','+|-',0.12), ), - shortDesc = u"""Cs-OCdCdH BOZZELLI""", + shortDesc = """Cs-OCdCdH BOZZELLI""", longDesc = -u""" +""" """, ) @@ -34719,10 +34719,10 @@ 6 Cdd u0 {2,D} 7 Cd u0 {3,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cds)OsH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cds)OsH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -34741,10 +34741,10 @@ 7 Cd u0 {3,D} 8 O2d u0 {4,D} """, - thermo = u'Cs-(Cds-Cdd-O2d)CsOsH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-O2d)CsOsH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -34763,10 +34763,10 @@ 7 Cd u0 {3,D} 8 C u0 {4,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)OsH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)OsH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -34784,10 +34784,10 @@ 6 Cdd u0 {2,D} 7 Cdd u0 {3,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)OsH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)OsH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -34807,10 +34807,10 @@ 8 O2d u0 {4,D} 9 O2d u0 {5,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)OsH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)OsH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -34830,10 +34830,10 @@ 8 O2d u0 {4,D} 9 C u0 {5,D} """, - thermo = u'Cs-(Cds-Cdd-O2d)(Cds-Cds)OsH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-O2d)(Cds-Cds)OsH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -34853,10 +34853,10 @@ 8 C u0 {4,D} 9 C u0 {5,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)OsH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)OsH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -34872,10 +34872,10 @@ 4 O2s u0 {1,S} 5 H u0 {1,S} """, - thermo = u'Cs-(Cds-Cds)CsOsH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)CsOsH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -34891,10 +34891,10 @@ 4 O2s u0 {1,S} 5 H u0 {1,S} """, - thermo = u'Cs-(Cds-Cds)CtOsH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)CtOsH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -34911,10 +34911,10 @@ 5 H u0 {1,S} 6 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cds)OsH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cds)OsH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -34931,10 +34931,10 @@ 5 H u0 {1,S} 6 C u0 {2,D} """, - thermo = u'Cs-(Cds-Cds)CtOsH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)CtOsH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -34951,10 +34951,10 @@ 5 H u0 {1,S} 6 Cd u0 {2,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)OsH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)OsH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -34971,10 +34971,10 @@ 5 H u0 {1,S} 6 Cdd u0 {2,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)CtOsH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-Cd)CtOsH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -34992,10 +34992,10 @@ 6 H u0 {1,S} 7 O2d u0 {3,D} """, - thermo = u'Cs-(Cds-Cdd-O2d)(Cds-Cds)OsH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-O2d)(Cds-Cds)OsH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -35013,10 +35013,10 @@ 6 H u0 {1,S} 7 C u0 {3,D} """, - thermo = u'Cs-(Cds-Cds)CtOsH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)CtOsH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -35032,10 +35032,10 @@ 4 O2s u0 {1,S} 5 H u0 {1,S} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)OsH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)OsH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -35057,9 +35057,9 @@ H298 = (-6,'kcal/mol','+|-',0.24), S298 = (-11.1,'cal/(mol*K)','+|-',0.12), ), - shortDesc = u"""Cs-OCbCsH BOZZELLI =3D C/Cd/C/H/O Jul 91""", + shortDesc = """Cs-OCbCsH BOZZELLI =3D C/Cd/C/H/O Jul 91""", longDesc = -u""" +""" """, ) @@ -35075,10 +35075,10 @@ 4 O2s u0 {1,S} 5 H u0 {1,S} """, - thermo = u'Cs-(Cds-Cds)CbOsH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)CbOsH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -35095,10 +35095,10 @@ 5 H u0 {1,S} 6 O2d u0 {2,D} """, - thermo = u'Cs-(Cds-O2d)(Cds-Cds)OsH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-O2d)(Cds-Cds)OsH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -35115,10 +35115,10 @@ 5 H u0 {1,S} 6 C u0 {2,D} """, - thermo = u'Cs-(Cds-Cds)CbOsH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)CbOsH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -35135,10 +35135,10 @@ 5 H u0 {1,S} 6 Cd u0 {2,D} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)OsH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)OsH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -35155,10 +35155,10 @@ 5 H u0 {1,S} 6 Cdd u0 {2,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)CbOsH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-Cd)CbOsH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -35176,10 +35176,10 @@ 6 H u0 {1,S} 7 O2d u0 {3,D} """, - thermo = u'Cs-(Cds-Cdd-O2d)(Cds-Cds)OsH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-O2d)(Cds-Cds)OsH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -35197,10 +35197,10 @@ 6 H u0 {1,S} 7 C u0 {3,D} """, - thermo = u'Cs-(Cds-Cds)CbOsH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)CbOsH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -35216,10 +35216,10 @@ 4 O2s u0 {1,S} 5 H u0 {1,S} """, - thermo = u'Cs-(Cds-Cds)CtOsH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)CtOsH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -35235,10 +35235,10 @@ 4 O2s u0 {1,S} 5 H u0 {1,S} """, - thermo = u'Cs-(Cds-Cds)(Cds-Cds)OsH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)(Cds-Cds)OsH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -35254,10 +35254,10 @@ 4 H u0 {1,S} 5 H u0 {1,S} """, - thermo = u'Cs-CsOsHH', - shortDesc = u"""""", + thermo = 'Cs-CsOsHH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -35279,9 +35279,9 @@ H298 = (-34.3,'kJ/mol','+|-',1.22), S298 = (37.65,'J/(mol*K)','+|-',1.67), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -35299,10 +35299,10 @@ 4 H u0 {1,S} 5 H u0 {1,S} """, - thermo = u'Cs-(Cds-Cds)OsHH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)OsHH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -35325,9 +35325,9 @@ H298 = (-19.8,'kJ/mol','+|-',3.7), S298 = (31.54,'J/(mol*K)','+|-',5.06), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -35352,9 +35352,9 @@ H298 = (-26.6,'kJ/mol','+|-',2.88), S298 = (34.59,'J/(mol*K)','+|-',3.95), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -35379,9 +35379,9 @@ H298 = (-6.76,'kcal/mol','+|-',0.2), S298 = (9.8,'cal/(mol*K)','+|-',0.1), ), - shortDesc = u"""Cs-OCdHH BOZZELLI Hf PEDLEY c*ccoh C/C/Cd/H2""", + shortDesc = """Cs-OCdHH BOZZELLI Hf PEDLEY c*ccoh C/C/Cd/H2""", longDesc = -u""" +""" """, ) @@ -35398,10 +35398,10 @@ 5 H u0 {1,S} 6 Cdd u0 {2,D} """, - thermo = u'Cs-(Cds-Cdd-Cd)OsHH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cdd-Cd)OsHH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -35425,9 +35425,9 @@ H298 = (-8.68,'kcal/mol','+|-',0.2), S298 = (8.43,'cal/(mol*K)','+|-',0.1), ), - shortDesc = u"""{C/CCO/O/H2} RAMAN & GREEN JPCA 2002, 106, 7937-7949""", + shortDesc = """{C/CCO/O/H2} RAMAN & GREEN JPCA 2002, 106, 7937-7949""", longDesc = -u""" +""" """, ) @@ -35445,10 +35445,10 @@ 6 H u0 {1,S} 7 C u0 {3,D} """, - thermo = u'Cs-(Cds-Cds)OsHH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)OsHH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -35470,9 +35470,9 @@ H298 = (-6.76,'kcal/mol','+|-',0.2), S298 = (9.8,'cal/(mol*K)','+|-',0.1), ), - shortDesc = u"""Cs-OCtHH BOZZELLI assigned C/Cd/H2/O""", + shortDesc = """Cs-OCtHH BOZZELLI assigned C/Cd/H2/O""", longDesc = -u""" +""" """, ) @@ -35488,10 +35488,10 @@ 4 H u0 {1,S} 5 H u0 {1,S} """, - thermo = u'Cs-(Cds-Cds)OsHH', - shortDesc = u"""""", + thermo = 'Cs-(Cds-Cds)OsHH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -35508,9 +35508,9 @@ 5 S2s u0 {1,S} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -35532,9 +35532,9 @@ H298 = (-0.49,'kcal/mol'), S298 = (-34.44,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", + shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = -u""" +""" """, ) @@ -35551,9 +35551,9 @@ 5 S2s u0 {1,S} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -35571,9 +35571,9 @@ 6 C u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -35591,9 +35591,9 @@ 6 Cd u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -35611,9 +35611,9 @@ 6 Cdd u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -35632,9 +35632,9 @@ 7 S2d u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -35653,9 +35653,9 @@ 7 C u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -35672,9 +35672,9 @@ 5 Cs u0 {1,S} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -35691,9 +35691,9 @@ 5 S2s u0 {1,S} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -35710,9 +35710,9 @@ 5 S2s u0 {1,S} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -35731,9 +35731,9 @@ 7 C u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -35752,9 +35752,9 @@ 7 Cd u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -35773,9 +35773,9 @@ 7 Cd u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -35795,9 +35795,9 @@ 8 S2d u0 {4,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -35817,9 +35817,9 @@ 8 C u0 {4,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -35838,9 +35838,9 @@ 7 Cdd u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -35861,9 +35861,9 @@ 9 S2d u0 {5,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -35884,9 +35884,9 @@ 9 C u0 {5,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -35907,9 +35907,9 @@ 9 C u0 {5,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -35926,9 +35926,9 @@ 5 S2s u0 {1,S} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -35946,9 +35946,9 @@ 6 C u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -35966,9 +35966,9 @@ 6 Cd u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -35986,9 +35986,9 @@ 6 Cdd u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -36007,9 +36007,9 @@ 7 S2d u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -36028,9 +36028,9 @@ 7 C u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -36047,9 +36047,9 @@ 5 S2s u0 {1,S} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -36067,9 +36067,9 @@ 6 C u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -36087,9 +36087,9 @@ 6 Cd u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -36107,9 +36107,9 @@ 6 Cdd u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -36128,9 +36128,9 @@ 7 S2d u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -36149,9 +36149,9 @@ 7 C u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -36168,9 +36168,9 @@ 5 S2s u0 {1,S} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -36187,9 +36187,9 @@ 5 S2s u0 {1,S} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -36206,9 +36206,9 @@ 5 S2s u0 {1,S} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -36225,9 +36225,9 @@ 5 S2s u0 {1,S} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -36247,9 +36247,9 @@ 8 C u0 {4,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -36269,9 +36269,9 @@ 8 Cd u0 {4,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -36291,9 +36291,9 @@ 8 Cdd u0 {4,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -36314,9 +36314,9 @@ 9 S2d u0 {5,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -36337,9 +36337,9 @@ 9 C u0 {5,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -36359,9 +36359,9 @@ 8 Cdd u0 {4,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -36383,9 +36383,9 @@ 10 S2d u0 {6,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -36407,9 +36407,9 @@ 10 C u0 {6,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -36431,9 +36431,9 @@ 10 C u0 {6,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -36453,9 +36453,9 @@ 8 Cdd u0 {4,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -36478,9 +36478,9 @@ 11 S2d u0 {7,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -36503,9 +36503,9 @@ 11 C u0 {7,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -36528,9 +36528,9 @@ 11 C u0 {7,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -36553,9 +36553,9 @@ 11 C u0 {7,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -36572,9 +36572,9 @@ 5 S2s u0 {1,S} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -36593,9 +36593,9 @@ 7 C u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -36614,9 +36614,9 @@ 7 Cd u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -36635,9 +36635,9 @@ 7 Cd u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -36657,9 +36657,9 @@ 8 S2d u0 {4,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -36679,9 +36679,9 @@ 8 C u0 {4,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -36700,9 +36700,9 @@ 7 Cdd u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -36723,9 +36723,9 @@ 9 S2d u0 {5,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -36746,9 +36746,9 @@ 9 C u0 {5,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -36769,9 +36769,9 @@ 9 C u0 {5,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -36788,9 +36788,9 @@ 5 S2s u0 {1,S} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -36809,9 +36809,9 @@ 7 C u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -36830,9 +36830,9 @@ 7 Cd u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -36851,9 +36851,9 @@ 7 Cd u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -36873,9 +36873,9 @@ 8 S2d u0 {4,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -36895,9 +36895,9 @@ 8 C u0 {4,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -36916,9 +36916,9 @@ 7 Cdd u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -36939,9 +36939,9 @@ 9 S2d u0 {5,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -36962,9 +36962,9 @@ 9 C u0 {5,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -36985,9 +36985,9 @@ 9 C u0 {5,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -37004,9 +37004,9 @@ 5 S2s u0 {1,S} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -37024,9 +37024,9 @@ 6 C u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -37044,9 +37044,9 @@ 6 Cd u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -37064,9 +37064,9 @@ 6 Cdd u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -37085,9 +37085,9 @@ 7 S2d u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -37106,9 +37106,9 @@ 7 C u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -37125,9 +37125,9 @@ 5 S2s u0 {1,S} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -37145,9 +37145,9 @@ 6 C u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -37165,9 +37165,9 @@ 6 Cd u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -37185,9 +37185,9 @@ 6 Cdd u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -37206,9 +37206,9 @@ 7 S2d u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -37227,9 +37227,9 @@ 7 C u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -37246,9 +37246,9 @@ 5 S2s u0 {1,S} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -37266,9 +37266,9 @@ 6 C u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -37286,9 +37286,9 @@ 6 Cd u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -37306,9 +37306,9 @@ 6 Cdd u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -37327,9 +37327,9 @@ 7 S2d u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -37348,9 +37348,9 @@ 7 C u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -37367,9 +37367,9 @@ 5 S2s u0 {1,S} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -37386,9 +37386,9 @@ 5 S2s u0 {1,S} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -37405,9 +37405,9 @@ 5 S2s u0 {1,S} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -37424,9 +37424,9 @@ 5 S2s u0 {1,S} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -37444,9 +37444,9 @@ 6 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -37464,9 +37464,9 @@ 6 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -37486,9 +37486,9 @@ 8 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -37508,9 +37508,9 @@ 8 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -37532,9 +37532,9 @@ 10 C u0 {6,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -37556,9 +37556,9 @@ 10 C u0 {6,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -37580,9 +37580,9 @@ 10 S2d u0 {6,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -37602,9 +37602,9 @@ 8 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -37625,9 +37625,9 @@ 9 C u0 {5,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -37648,9 +37648,9 @@ 9 S2d u0 {5,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -37670,9 +37670,9 @@ 8 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -37691,9 +37691,9 @@ 7 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -37712,9 +37712,9 @@ 7 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -37733,9 +37733,9 @@ 7 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -37755,9 +37755,9 @@ 8 S2d u0 {4,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -37777,9 +37777,9 @@ 8 C u0 {4,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -37797,9 +37797,9 @@ 6 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -37819,9 +37819,9 @@ 8 S2d u0 {4,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -37841,9 +37841,9 @@ 8 S2d u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -37863,9 +37863,9 @@ 8 S2d u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -37885,9 +37885,9 @@ 8 S2d u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -37908,9 +37908,9 @@ 9 S2d u0 {5,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -37931,9 +37931,9 @@ 9 C u0 {5,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -37951,9 +37951,9 @@ 6 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -37972,9 +37972,9 @@ 7 S2d u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -37993,9 +37993,9 @@ 7 S2d u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -38013,9 +38013,9 @@ 6 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -38034,9 +38034,9 @@ 7 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -38055,9 +38055,9 @@ 7 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -38077,9 +38077,9 @@ 8 C u0 {4,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -38099,9 +38099,9 @@ 8 S2d u0 {4,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -38120,9 +38120,9 @@ 7 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -38140,9 +38140,9 @@ 6 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -38161,9 +38161,9 @@ 7 S2d u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -38182,9 +38182,9 @@ 7 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -38203,9 +38203,9 @@ 7 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -38224,9 +38224,9 @@ 7 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -38246,9 +38246,9 @@ 8 S2d u0 {4,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -38268,9 +38268,9 @@ 8 C u0 {4,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -38287,9 +38287,9 @@ 5 S2s u0 {1,S} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -38311,9 +38311,9 @@ H298 = (-1.34,'kcal/mol'), S298 = (-36.66,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", + shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = -u""" +""" """, ) @@ -38330,9 +38330,9 @@ 5 S2s u0 {1,S} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -38350,9 +38350,9 @@ 6 C u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -38370,9 +38370,9 @@ 6 Cd u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -38390,9 +38390,9 @@ 6 Cdd u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -38411,9 +38411,9 @@ 7 S2d u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -38432,9 +38432,9 @@ 7 C u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -38451,9 +38451,9 @@ 5 S2s u0 {1,S} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -38472,9 +38472,9 @@ 7 C u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -38493,9 +38493,9 @@ 7 Cd u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -38514,9 +38514,9 @@ 7 Cd u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -38536,9 +38536,9 @@ 8 S2d u0 {4,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -38558,9 +38558,9 @@ 8 C u0 {4,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -38579,9 +38579,9 @@ 7 Cdd u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -38602,9 +38602,9 @@ 9 S2d u0 {5,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -38625,9 +38625,9 @@ 9 C u0 {5,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -38648,9 +38648,9 @@ 9 C u0 {5,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -38667,9 +38667,9 @@ 5 S2s u0 {1,S} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -38686,9 +38686,9 @@ 5 S2s u0 {1,S} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -38706,9 +38706,9 @@ 6 C u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -38726,9 +38726,9 @@ 6 Cd u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -38746,9 +38746,9 @@ 6 Cdd u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -38767,9 +38767,9 @@ 7 S2d u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -38788,9 +38788,9 @@ 7 C u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -38807,9 +38807,9 @@ 5 S2s u0 {1,S} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -38826,9 +38826,9 @@ 5 S2s u0 {1,S} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -38845,9 +38845,9 @@ 5 S2s u0 {1,S} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -38865,9 +38865,9 @@ 6 C u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -38885,9 +38885,9 @@ 6 Cd u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -38905,9 +38905,9 @@ 6 Cdd u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -38926,9 +38926,9 @@ 7 S2d u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -38947,9 +38947,9 @@ 7 C u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -38966,9 +38966,9 @@ 5 S2s u0 {1,S} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -38985,9 +38985,9 @@ 5 S2s u0 {1,S} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -39005,9 +39005,9 @@ 6 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -39026,9 +39026,9 @@ 7 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -39047,9 +39047,9 @@ 7 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -39069,9 +39069,9 @@ 8 C u0 {4,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -39091,9 +39091,9 @@ 8 S2d u0 {4,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -39112,9 +39112,9 @@ 7 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -39133,9 +39133,9 @@ 7 S2d u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -39153,9 +39153,9 @@ 6 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -39173,9 +39173,9 @@ 6 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -39192,9 +39192,9 @@ 5 S2s u0 {1,S} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -39216,9 +39216,9 @@ H298 = (-1.8,'kcal/mol'), S298 = (-38.19,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", + shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = -u""" +""" """, ) @@ -39235,9 +39235,9 @@ 5 S2s u0 {1,S} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -39255,9 +39255,9 @@ 6 C u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -39275,9 +39275,9 @@ 6 Cd u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -39295,9 +39295,9 @@ 6 Cdd u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -39316,9 +39316,9 @@ 7 S2d u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -39337,9 +39337,9 @@ 7 C u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -39356,9 +39356,9 @@ 5 S2s u0 {1,S} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -39375,9 +39375,9 @@ 5 S2s u0 {1,S} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -39395,9 +39395,9 @@ 6 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -39414,9 +39414,9 @@ 5 S2s u0 {1,S} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -39433,9 +39433,9 @@ 5 H u0 {1,S} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -39457,9 +39457,9 @@ H298 = (-3.3,'kcal/mol'), S298 = (-14.59,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", + shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = -u""" +""" """, ) @@ -39476,9 +39476,9 @@ 5 H u0 {1,S} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -39496,9 +39496,9 @@ 6 C u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -39516,9 +39516,9 @@ 6 Cd u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -39536,9 +39536,9 @@ 6 Cdd u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -39557,9 +39557,9 @@ 7 S2d u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -39578,9 +39578,9 @@ 7 C u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -39597,9 +39597,9 @@ 5 H u0 {1,S} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -39616,9 +39616,9 @@ 5 H u0 {1,S} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -39636,9 +39636,9 @@ 6 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -39655,9 +39655,9 @@ 5 H u0 {1,S} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -39679,9 +39679,9 @@ H298 = (-1.98,'kcal/mol'), S298 = (-11.89,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", + shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = -u""" +""" """, ) @@ -39703,9 +39703,9 @@ H298 = (-2.15,'kcal/mol'), S298 = (-15.26,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", + shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = -u""" +""" """, ) @@ -39723,9 +39723,9 @@ 6 C u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -39743,9 +39743,9 @@ 6 Cd u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -39763,9 +39763,9 @@ 6 Cdd u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -39784,9 +39784,9 @@ 7 S2d u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -39805,9 +39805,9 @@ 7 C u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -39824,9 +39824,9 @@ 5 H u0 {1,S} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -39845,9 +39845,9 @@ 7 C u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -39866,9 +39866,9 @@ 7 Cd u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -39887,9 +39887,9 @@ 7 Cd u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -39909,9 +39909,9 @@ 8 S2d u0 {4,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -39931,9 +39931,9 @@ 8 C u0 {4,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -39952,9 +39952,9 @@ 7 Cdd u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -39975,9 +39975,9 @@ 9 S2d u0 {5,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -39998,9 +39998,9 @@ 9 C u0 {5,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -40021,9 +40021,9 @@ 9 C u0 {5,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -40045,9 +40045,9 @@ H298 = (0.72,'kcal/mol'), S298 = (-11.64,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", + shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = -u""" +""" """, ) @@ -40064,9 +40064,9 @@ 5 H u0 {1,S} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -40084,9 +40084,9 @@ 6 C u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -40104,9 +40104,9 @@ 6 Cd u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -40124,9 +40124,9 @@ 6 Cdd u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -40145,9 +40145,9 @@ 7 S2d u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -40166,9 +40166,9 @@ 7 C u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -40185,9 +40185,9 @@ 5 H u0 {1,S} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -40209,9 +40209,9 @@ H298 = (-1.66,'kcal/mol'), S298 = (-13.65,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", + shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = -u""" +""" """, ) @@ -40228,9 +40228,9 @@ 5 H u0 {1,S} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -40248,9 +40248,9 @@ 6 C u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -40268,9 +40268,9 @@ 6 Cd u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -40288,9 +40288,9 @@ 6 Cdd u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -40309,9 +40309,9 @@ 7 S2d u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -40330,9 +40330,9 @@ 7 C u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -40349,9 +40349,9 @@ 5 H u0 {1,S} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -40368,9 +40368,9 @@ 5 H u0 {1,S} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -40388,9 +40388,9 @@ 6 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -40409,9 +40409,9 @@ 7 S2d u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -40434,9 +40434,9 @@ H298 = (-3.49,'kcal/mol'), S298 = (-15.86,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", + shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = -u""" +""" """, ) @@ -40454,9 +40454,9 @@ 6 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -40475,9 +40475,9 @@ 7 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -40496,9 +40496,9 @@ 7 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -40518,9 +40518,9 @@ 8 C u0 {4,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -40540,9 +40540,9 @@ 8 S2d u0 {4,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -40561,9 +40561,9 @@ 7 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -40580,9 +40580,9 @@ 5 H u0 {1,S} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -40604,9 +40604,9 @@ H298 = (-4.94,'kcal/mol'), S298 = (9.92,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", + shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = -u""" +""" """, ) @@ -40628,9 +40628,9 @@ H298 = (-5.07,'kcal/mol'), S298 = (6.75,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", + shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = -u""" +""" """, ) @@ -40648,9 +40648,9 @@ 6 C u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -40668,9 +40668,9 @@ 6 Cd u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -40688,9 +40688,9 @@ 6 Cdd u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -40709,9 +40709,9 @@ 7 S2d u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -40730,9 +40730,9 @@ 7 C u0 {3,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -40754,9 +40754,9 @@ H298 = (-2.69,'kcal/mol'), S298 = (9.75,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", + shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = -u""" +""" """, ) @@ -40778,9 +40778,9 @@ H298 = (-5.04,'kcal/mol'), S298 = (8.26,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", + shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = -u""" +""" """, ) @@ -40803,9 +40803,9 @@ H298 = (-6.13,'kcal/mol'), S298 = (5.73,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", + shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = -u""" +""" """, ) @@ -40817,10 +40817,10 @@ """ 1 * O u0 """, - thermo = u'O2s-CsCs', - shortDesc = u"""""", + thermo = 'O2s-CsCs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -40832,10 +40832,10 @@ """ 1 * O2d u0 """, - thermo = u'O2d-Cd', - shortDesc = u"""""", + thermo = 'O2d-Cd', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -40854,9 +40854,9 @@ H298 = (0,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""In this case the C is treated as the central atom""", + shortDesc = """In this case the C is treated as the central atom""", longDesc = -u""" +""" """, ) @@ -40875,9 +40875,9 @@ H298 = (14.01,'kcal/mol'), S298 = (24.085,'cal/(mol*K)'), ), - shortDesc = u"""A. Vandeputte""", + shortDesc = """A. Vandeputte""", longDesc = -u""" +""" """, ) @@ -40896,9 +40896,9 @@ H298 = (0,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -40917,9 +40917,9 @@ H298 = (0,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -40931,10 +40931,10 @@ """ 1 * O2s u0 """, - thermo = u'O2s-(Cds-Cd)(Cds-Cd)', - shortDesc = u"""""", + thermo = 'O2s-(Cds-Cd)(Cds-Cd)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -40953,9 +40953,9 @@ H298 = (0,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -40975,9 +40975,9 @@ H298 = (0,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -40997,9 +40997,9 @@ H298 = (-9.2,'kcal/mol','+|-',1.3), S298 = (7.2,'cal/(mol*K)','+|-',1.2), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -41014,9 +41014,9 @@ 3 N3d u0 {1,S} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -41037,9 +41037,9 @@ H298 = (-4.8,'kcal/mol','+|-',1.1), S298 = (40,'cal/(mol*K)','+|-',1), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -41054,9 +41054,9 @@ 3 N3d u0 {1,S} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -41079,9 +41079,9 @@ H298 = (-5.3,'kcal/mol','+|-',0.9), S298 = (39.5,'cal/(mol*K)','+|-',0.9), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -41096,9 +41096,9 @@ 3 N5dc u0 {1,S} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -41120,9 +41120,9 @@ H298 = (-19.1,'kcal/mol','+|-',1.1), S298 = (45.3,'cal/(mol*K)','+|-',1), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -41137,9 +41137,9 @@ 3 N5dc u0 {1,S} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -41163,9 +41163,9 @@ H298 = (-18.4,'kcal/mol','+|-',1.1), S298 = (45.4,'cal/(mol*K)','+|-',1), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -41185,9 +41185,9 @@ H298 = (0,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -41207,9 +41207,9 @@ H298 = (5.3,'kcal/mol','+|-',1.3), S298 = (6.9,'cal/(mol*K)','+|-',1.2), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -41224,9 +41224,9 @@ 3 N3d u0 {1,S} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -41247,9 +41247,9 @@ H298 = (15.2,'kcal/mol','+|-',1.3), S298 = (40.7,'cal/(mol*K)','+|-',1.2), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -41269,9 +41269,9 @@ H298 = (0,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -41291,9 +41291,9 @@ H298 = (5.7,'kcal/mol','+|-',2.2), S298 = (6.8,'cal/(mol*K)','+|-',2.1), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -41308,9 +41308,9 @@ 3 N3d u0 {1,S} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -41331,9 +41331,9 @@ H298 = (10.8,'kcal/mol','+|-',1.3), S298 = (40.8,'cal/(mol*K)','+|-',1.2), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -41353,9 +41353,9 @@ H298 = (-57.8,'kcal/mol','+|-',0.01), S298 = (46.51,'cal/(mol*K)','+|-',0.002), ), - shortDesc = u"""O-HH WATER. !!!Using NIST value for H2O, S(group) = S(H2O) + Rln(2)""", + shortDesc = """O-HH WATER. !!!Using NIST value for H2O, S(group) = S(H2O) + Rln(2)""", longDesc = -u""" +""" """, ) @@ -41375,9 +41375,9 @@ H298 = (-16.3,'kcal/mol','+|-',0.14), S298 = (27.83,'cal/(mol*K)','+|-',0.07), ), - shortDesc = u"""O-OH SANDIA 1/2*H2O2""", + shortDesc = """O-OH SANDIA 1/2*H2O2""", longDesc = -u""" +""" """, ) @@ -41397,9 +41397,9 @@ H298 = (8.85,'kcal/mol','+|-',0.16), S298 = (9.4,'cal/(mol*K)','+|-',0.1), ), - shortDesc = u"""O-OO LAY 1997=20 !!!WARNING! Cp1500 value taken as Cp1000""", + shortDesc = """O-OO LAY 1997=20 !!!WARNING! Cp1500 value taken as Cp1000""", longDesc = -u""" +""" """, ) @@ -41413,10 +41413,10 @@ 2 C u0 {1,S} 3 H u0 {1,S} """, - thermo = u'O2s-CsH', - shortDesc = u"""""", + thermo = 'O2s-CsH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -41436,9 +41436,9 @@ H298 = (-37.9,'kcal/mol','+|-',0.16), S298 = (29.1,'cal/(mol*K)','+|-',0.1), ), - shortDesc = u"""O-CtH BENSON (Assigned O-CsH)""", + shortDesc = """O-CtH BENSON (Assigned O-CsH)""", longDesc = -u""" +""" """, ) @@ -41452,10 +41452,10 @@ 2 [Cd,CO] u0 {1,S} 3 H u0 {1,S} """, - thermo = u'O2s-(Cds-Cd)H', - shortDesc = u"""""", + thermo = 'O2s-(Cds-Cd)H', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -41476,9 +41476,9 @@ H298 = (-165.2,'kJ/mol','+|-',2.16), S298 = (125.32,'J/(mol*K)','+|-',2.96), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -41501,9 +41501,9 @@ H298 = (-188.1,'kJ/mol','+|-',3.56), S298 = (106.3,'J/(mol*K)','+|-',4.87), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -41525,9 +41525,9 @@ H298 = (-165.2,'kJ/mol','+|-',2.16), S298 = (125.32,'J/(mol*K)','+|-',2.96), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -41549,9 +41549,9 @@ H298 = (-37.9,'kcal/mol','+|-',0.16), S298 = (29.1,'cal/(mol*K)','+|-',0.1), ), - shortDesc = u"""O-CbH BENSON (Assigned O-CsH)""", + shortDesc = """O-CbH BENSON (Assigned O-CsH)""", longDesc = -u""" +""" """, ) @@ -41572,9 +41572,9 @@ H298 = (-31.38,'kcal/mol'), S298 = (32.08,'cal/(mol*K)'), ), - shortDesc = u"""CAC calc 1D-HR""", + shortDesc = """CAC calc 1D-HR""", longDesc = -u""" +""" """, ) @@ -41588,10 +41588,10 @@ 2 O2s u0 {1,S} 3 C u0 {1,S} """, - thermo = u'O2s-OsCs', - shortDesc = u"""""", + thermo = 'O2s-OsCs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -41611,9 +41611,9 @@ H298 = (7,'kcal/mol','+|-',0.3), S298 = (10.8,'cal/(mol*K)','+|-',0.15), ), - shortDesc = u"""O-OCb Hf JWB plot S,Cp assigned O/O/Cd !!!WARNING! Cp1500 value taken as Cp1000""", + shortDesc = """O-OCb Hf JWB plot S,Cp assigned O/O/Cd !!!WARNING! Cp1500 value taken as Cp1000""", longDesc = -u""" +""" """, ) @@ -41627,10 +41627,10 @@ 2 O2s u0 {1,S} 3 [Cd,CO] u0 {1,S} """, - thermo = u'O2s-O2s(Cds-Cd)', - shortDesc = u"""""", + thermo = 'O2s-O2s(Cds-Cd)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -41651,9 +41651,9 @@ H298 = (-23.22,'kcal/mol','+|-',0.3), S298 = (9.11,'cal/(mol*K)','+|-',0.15), ), - shortDesc = u"""O-OCO jwl cbsQ 99 cqcho=20 !!!WARNING! Cp1500 value taken as Cp1000""", + shortDesc = """O-OCO jwl cbsQ 99 cqcho=20 !!!WARNING! Cp1500 value taken as Cp1000""", longDesc = -u""" +""" """, ) @@ -41674,9 +41674,9 @@ H298 = (1.64,'kcal/mol','+|-',0.3), S298 = (10.12,'cal/(mol*K)','+|-',0.15), ), - shortDesc = u"""O-OCd WESTMORELAND S,Cp LAY'9405 !!!WARNING! Cp1500 value taken as Cp1000""", + shortDesc = """O-OCd WESTMORELAND S,Cp LAY'9405 !!!WARNING! Cp1500 value taken as Cp1000""", longDesc = -u""" +""" """, ) @@ -41696,9 +41696,9 @@ H298 = (-5.4,'kcal/mol','+|-',0.3), S298 = (8.54,'cal/(mol*K)','+|-',0.15), ), - shortDesc = u"""O-OCs LAY 1997 !!!WARNING! Cp1500 value taken as Cp1000""", + shortDesc = """O-OCs LAY 1997 !!!WARNING! Cp1500 value taken as Cp1000""", longDesc = -u""" +""" """, ) @@ -41712,10 +41712,10 @@ 2 O2s u0 {1,S} 3 Cb u0 {1,S} """, - thermo = u'O2s-O2s(Cds-Cd)', - shortDesc = u"""""", + thermo = 'O2s-O2s(Cds-Cd)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -41729,10 +41729,10 @@ 2 C u0 {1,S} 3 C u0 {1,S} """, - thermo = u'O2s-(Cds-Cd)(Cds-Cd)', - shortDesc = u"""""", + thermo = 'O2s-(Cds-Cd)(Cds-Cd)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -41746,10 +41746,10 @@ 2 Ct u0 {1,S} 3 Ct u0 {1,S} """, - thermo = u'O2s-(Cds-Cd)(Cds-Cd)', - shortDesc = u"""""", + thermo = 'O2s-(Cds-Cd)(Cds-Cd)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -41763,10 +41763,10 @@ 2 Ct u0 {1,S} 3 [Cd,CO] u0 {1,S} """, - thermo = u'O2s-(Cds-Cd)(Cds-Cd)', - shortDesc = u"""""", + thermo = 'O2s-(Cds-Cd)(Cds-Cd)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -41781,10 +41781,10 @@ 3 Ct u0 {1,S} 4 O2d u0 {2,D} """, - thermo = u'O2s-(Cds-Cd)(Cds-Cd)', - shortDesc = u"""""", + thermo = 'O2s-(Cds-Cd)(Cds-Cd)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -41799,10 +41799,10 @@ 3 Ct u0 {1,S} 4 C u0 {2,D} """, - thermo = u'O2s-(Cds-Cd)(Cds-Cd)', - shortDesc = u"""""", + thermo = 'O2s-(Cds-Cd)(Cds-Cd)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -41816,10 +41816,10 @@ 2 Ct u0 {1,S} 3 Cs u0 {1,S} """, - thermo = u'O2s-Cs(Cds-Cd)', - shortDesc = u"""""", + thermo = 'O2s-Cs(Cds-Cd)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -41840,9 +41840,9 @@ H298 = (10,'kcal/mol','+|-',1.3), S298 = (39.1,'cal/(mol*K)','+|-',1.2), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -41856,10 +41856,10 @@ 2 Ct u0 {1,S} 3 Cb u0 {1,S} """, - thermo = u'O2s-(Cds-Cd)(Cds-Cd)', - shortDesc = u"""""", + thermo = 'O2s-(Cds-Cd)(Cds-Cd)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -41873,10 +41873,10 @@ 2 [Cd,CO] u0 {1,S} 3 [Cd,CO] u0 {1,S} """, - thermo = u'O2s-(Cds-Cd)(Cds-Cd)', - shortDesc = u"""""", + thermo = 'O2s-(Cds-Cd)(Cds-Cd)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -41898,9 +41898,9 @@ H298 = (-46.4,'kJ/mol','+|-',5.54), S298 = (80.8,'J/(mol*K)','+|-',7.59), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -41924,9 +41924,9 @@ H298 = (-100.6,'kJ/mol','+|-',6.96), S298 = (38.43,'J/(mol*K)','+|-',9.53), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -41948,9 +41948,9 @@ H298 = (-19.61,'kcal/mol','+|-',0.19), S298 = (10,'cal/(mol*K)','+|-',0.1), ), - shortDesc = u"""O-CdCd BOZZELLI""", + shortDesc = """O-CdCd BOZZELLI""", longDesc = -u""" +""" """, ) @@ -41964,10 +41964,10 @@ 2 [Cd,CO] u0 {1,S} 3 Cs u0 {1,S} """, - thermo = u'O2s-Cs(Cds-Cd)', - shortDesc = u"""""", + thermo = 'O2s-Cs(Cds-Cd)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -41988,9 +41988,9 @@ H298 = (-102.2,'kJ/mol','+|-',2.69), S298 = (45.71,'J/(mol*K)','+|-',3.68), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -42013,9 +42013,9 @@ H298 = (-123.9,'kJ/mol','+|-',2.96), S298 = (18.91,'J/(mol*K)','+|-',4.05), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -42032,9 +42032,9 @@ 3 Cb u0 {1,S} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -42050,9 +42050,9 @@ 4 O2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -42068,9 +42068,9 @@ 4 C u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -42090,9 +42090,9 @@ H298 = (-98.6,'kJ/mol','+|-',2.08), S298 = (38.61,'J/(mol*K)','+|-',2.85), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -42114,9 +42114,9 @@ H298 = (-22.6,'kcal/mol','+|-',0.19), S298 = (9.7,'cal/(mol*K)','+|-',0.1), ), - shortDesc = u"""O-CbCs REID, PRAUSNITZ and SHERWOOD !!!WARNING! Cp1500 value taken as Cp1000""", + shortDesc = """O-CbCs REID, PRAUSNITZ and SHERWOOD !!!WARNING! Cp1500 value taken as Cp1000""", longDesc = -u""" +""" """, ) @@ -42136,9 +42136,9 @@ H298 = (-18.77,'kcal/mol','+|-',0.19), S298 = (13.59,'cal/(mol*K)','+|-',0.1), ), - shortDesc = u"""O-CbCb CHERN 1/97 Hf PEDLEY, Mopac""", + shortDesc = """O-CbCb CHERN 1/97 Hf PEDLEY, Mopac""", longDesc = -u""" +""" """, ) @@ -42159,9 +42159,9 @@ H298 = (-14.54,'kcal/mol'), S298 = (10.02,'cal/(mol*K)'), ), - shortDesc = u"""CAC CBS-QB3 1D-HR""", + shortDesc = """CAC CBS-QB3 1D-HR""", longDesc = -u""" +""" """, ) @@ -42173,10 +42173,10 @@ """ 1 * Si u0 """, - thermo = u'Cs-HHHH', - shortDesc = u"""""", + thermo = 'Cs-HHHH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -42188,10 +42188,10 @@ """ 1 * S u0 """, - thermo = u'S2s-CsCs', - shortDesc = u"""""", + thermo = 'S2s-CsCs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -42204,9 +42204,9 @@ 1 * S2d u0 """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -42225,9 +42225,9 @@ H298 = (0,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", + shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = -u""" +""" """, ) @@ -42246,9 +42246,9 @@ H298 = (22.82,'kcal/mol'), S298 = (26.89,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2009""", + shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2009""", longDesc = -u""" +""" """, ) @@ -42261,9 +42261,9 @@ 1 * S2s u0 """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -42283,9 +42283,9 @@ H298 = (-5.37,'kcal/mol'), S298 = (50.52,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", + shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = -u""" +""" """, ) @@ -42300,9 +42300,9 @@ 3 H u0 {1,S} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -42322,9 +42322,9 @@ H298 = (5.05,'kcal/mol'), S298 = (33.68,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", + shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = -u""" +""" """, ) @@ -42344,9 +42344,9 @@ H298 = (4.19,'kcal/mol'), S298 = (32.23,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", + shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = -u""" +""" """, ) @@ -42366,9 +42366,9 @@ H298 = (6.27,'kcal/mol'), S298 = (31.59,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", + shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = -u""" +""" """, ) @@ -42388,9 +42388,9 @@ H298 = (3.91,'kcal/mol'), S298 = (31.98,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", + shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = -u""" +""" """, ) @@ -42411,9 +42411,9 @@ H298 = (-21.06,'kcal/mol'), S298 = (35.41,'cal/(mol*K)'), ), - shortDesc = u"""CAC calc 1D-HR""", + shortDesc = """CAC calc 1D-HR""", longDesc = -u""" +""" """, ) @@ -42434,9 +42434,9 @@ H298 = (4.19,'kcal/mol'), S298 = (32.23,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", + shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = -u""" +""" """, ) @@ -42456,9 +42456,9 @@ H298 = (1.97,'kcal/mol'), S298 = (31.73,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", + shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = -u""" +""" """, ) @@ -42478,9 +42478,9 @@ H298 = (3.03,'kcal/mol'), S298 = (11.18,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", + shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = -u""" +""" """, ) @@ -42495,9 +42495,9 @@ 3 C u0 {1,S} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -42517,9 +42517,9 @@ H298 = (6.99,'kcal/mol'), S298 = (12.61,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", + shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = -u""" +""" """, ) @@ -42539,9 +42539,9 @@ H298 = (7.62,'kcal/mol'), S298 = (12.13,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", + shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = -u""" +""" """, ) @@ -42561,9 +42561,9 @@ H298 = (11.93,'kcal/mol'), S298 = (12.73,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", + shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = -u""" +""" """, ) @@ -42583,9 +42583,9 @@ H298 = (7.09,'kcal/mol'), S298 = (11.38,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", + shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = -u""" +""" """, ) @@ -42606,9 +42606,9 @@ H298 = (7.9,'kcal/mol'), S298 = (13.34,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", + shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = -u""" +""" """, ) @@ -42623,9 +42623,9 @@ 3 C u0 {1,S} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -42645,9 +42645,9 @@ H298 = (11.41,'kcal/mol'), S298 = (13.72,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", + shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = -u""" +""" """, ) @@ -42667,9 +42667,9 @@ H298 = (9.83,'kcal/mol'), S298 = (11.01,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", + shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = -u""" +""" """, ) @@ -42690,9 +42690,9 @@ H298 = (-15.33,'kcal/mol'), S298 = (11.11,'cal/(mol*K)'), ), - shortDesc = u"""CAC CBS-QB3 1dhr calc""", + shortDesc = """CAC CBS-QB3 1dhr calc""", longDesc = -u""" +""" """, ) @@ -42712,9 +42712,9 @@ H298 = (12.03,'kcal/mol'), S298 = (13.23,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", + shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = -u""" +""" """, ) @@ -42734,9 +42734,9 @@ H298 = (10.51,'kcal/mol'), S298 = (12.6,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", + shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = -u""" +""" """, ) @@ -42756,9 +42756,9 @@ H298 = (10.56,'kcal/mol'), S298 = (12.24,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", + shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = -u""" +""" """, ) @@ -42778,9 +42778,9 @@ H298 = (12.84,'kcal/mol'), S298 = (12.07,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", + shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = -u""" +""" """, ) @@ -42800,9 +42800,9 @@ H298 = (10.23,'kcal/mol'), S298 = (11.93,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", + shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = -u""" +""" """, ) @@ -42822,9 +42822,9 @@ H298 = (19.93,'kcal/mol'), S298 = (13.38,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", + shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = -u""" +""" """, ) @@ -42844,9 +42844,9 @@ H298 = (13.27,'kcal/mol'), S298 = (11.87,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", + shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = -u""" +""" """, ) @@ -42866,9 +42866,9 @@ H298 = (10.52,'kcal/mol'), S298 = (12.32,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", + shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = -u""" +""" """, ) @@ -42889,9 +42889,9 @@ H298 = (6.87,'kcal/mol'), S298 = (11.81,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", + shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = -u""" +""" """, ) @@ -42912,9 +42912,9 @@ H298 = (15.16,'kcal/mol'), S298 = (14.06,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", + shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = -u""" +""" """, ) @@ -42936,9 +42936,9 @@ H298 = (12.91,'kcal/mol'), S298 = (12.96,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", + shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = -u""" +""" """, ) @@ -42959,9 +42959,9 @@ H298 = (7.78,'kcal/mol'), S298 = (10.23,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", + shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = -u""" +""" """, ) @@ -42982,9 +42982,9 @@ H298 = (10.76,'kcal/mol'), S298 = (13.05,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", + shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = -u""" +""" """, ) @@ -43002,9 +43002,9 @@ H298 = (0,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -43022,9 +43022,9 @@ H298 = (0,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -43037,9 +43037,9 @@ 1 * N3s u0 """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -43060,9 +43060,9 @@ H298 = (0,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -43083,9 +43083,9 @@ H298 = (4.8,'kcal/mol'), S298 = (29.71,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -43106,9 +43106,9 @@ H298 = (4.8,'kcal/mol'), S298 = (29.71,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -43130,9 +43130,9 @@ H298 = (-14.9,'kcal/mol'), S298 = (-24.69,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -43153,9 +43153,9 @@ H298 = (4.8,'kcal/mol'), S298 = (29.7,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -43176,9 +43176,9 @@ H298 = (0,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -43199,9 +43199,9 @@ H298 = (15.4,'kcal/mol'), S298 = (8.94,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -43222,9 +43222,9 @@ H298 = (14.9,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -43245,9 +43245,9 @@ H298 = (16.3,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -43269,9 +43269,9 @@ H298 = (-4.4,'kcal/mol'), S298 = (3.9,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -43293,9 +43293,9 @@ H298 = (0.4,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -43318,9 +43318,9 @@ H298 = (-18.5,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -43342,9 +43342,9 @@ H298 = (44.1,'kcal/mol','+|-',1.3), S298 = (40.7,'cal/(mol*K)','+|-',1.2), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -43367,9 +43367,9 @@ H298 = (15.3,'kcal/mol','+|-',1.9), S298 = (8.7,'cal/(mol*K)','+|-',1.7), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -43390,9 +43390,9 @@ H298 = (0,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -43413,9 +43413,9 @@ H298 = (24.4,'kcal/mol'), S298 = (-13.46,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -43436,9 +43436,9 @@ H298 = (26.2,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -43460,9 +43460,9 @@ H298 = (0,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -43485,9 +43485,9 @@ H298 = (-5.9,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -43510,9 +43510,9 @@ H298 = (-0.5,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -43534,9 +43534,9 @@ H298 = (53.3,'kcal/mol','+|-',1.3), S298 = (21,'cal/(mol*K)','+|-',1.2), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -43559,9 +43559,9 @@ H298 = (25.9,'kcal/mol','+|-',1.9), S298 = (-11,'cal/(mol*K)','+|-',1.7), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -43582,9 +43582,9 @@ H298 = (11.4,'kcal/mol'), S298 = (29.13,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -43605,9 +43605,9 @@ H298 = (0,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -43628,9 +43628,9 @@ H298 = (20.9,'kcal/mol'), S298 = (9.61,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -43651,9 +43651,9 @@ H298 = (22.1,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -43675,9 +43675,9 @@ H298 = (25.2,'kcal/mol','+|-',1.3), S298 = (41.7,'cal/(mol*K)','+|-',1.2), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -43700,9 +43700,9 @@ H298 = (8.4,'kcal/mol','+|-',1.3), S298 = (45.3,'cal/(mol*K)','+|-',1.2), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -43725,9 +43725,9 @@ H298 = (20.5,'kcal/mol','+|-',1.5), S298 = (6.6,'cal/(mol*K)','+|-',1.4), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -43748,9 +43748,9 @@ H298 = (0,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -43771,9 +43771,9 @@ H298 = (29.2,'kcal/mol'), S298 = (-13.8,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -43794,9 +43794,9 @@ H298 = (26.8,'kcal/mol','+|-',1.3), S298 = (-14.5,'cal/(mol*K)','+|-',1.2), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -43818,9 +43818,9 @@ H298 = (32.6,'kcal/mol','+|-',1.3), S298 = (19.3,'cal/(mol*K)','+|-',1.2), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -43843,9 +43843,9 @@ H298 = (16.7,'kcal/mol','+|-',1.3), S298 = (25.8,'cal/(mol*K)','+|-',1.2), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -43866,9 +43866,9 @@ H298 = (0,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -43891,9 +43891,9 @@ H298 = (30.3,'kcal/mol','+|-',1.5), S298 = (-13.2,'cal/(mol*K)','+|-',1.4), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -43914,9 +43914,9 @@ H298 = (20.4,'kcal/mol','+|-',1.4), S298 = (8.1,'cal/(mol*K)','+|-',1.3), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -43937,9 +43937,9 @@ H298 = (26.6,'kcal/mol','+|-',1.2), S298 = (-12.7,'cal/(mol*K)','+|-',1.1), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -43960,9 +43960,9 @@ H298 = (11.4,'kcal/mol'), S298 = (29.1,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -43975,9 +43975,9 @@ 1 * N3d u0 """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -43997,9 +43997,9 @@ H298 = (16.3,'kcal/mol'), S298 = (13.3,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -44019,9 +44019,9 @@ H298 = (25.1,'kcal/mol'), S298 = (26.8,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -44041,9 +44041,9 @@ H298 = (23,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -44063,9 +44063,9 @@ H298 = (0,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -44085,9 +44085,9 @@ H298 = (0,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -44107,9 +44107,9 @@ H298 = (21.3,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -44129,9 +44129,9 @@ H298 = (0,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -44151,9 +44151,9 @@ H298 = (21.3,'kcal/mol'), S298 = (-6.3,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -44173,9 +44173,9 @@ H298 = (27,'kcal/mol'), S298 = (7.2,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -44195,9 +44195,9 @@ H298 = (16.7,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -44210,9 +44210,9 @@ 1 * N5dc u0 """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -44233,9 +44233,9 @@ H298 = (0,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -44256,9 +44256,9 @@ H298 = (0,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -44279,9 +44279,9 @@ H298 = (0,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -44302,9 +44302,9 @@ H298 = (0,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -44317,9 +44317,9 @@ 1 * N5ddc u0 """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) diff --git a/rmgpy/test_data/testing_database/thermo/groups/longDistanceInteraction_cyclic.py b/rmgpy/test_data/testing_database/thermo/groups/longDistanceInteraction_cyclic.py index 4a6b057a6cb..8dc62078864 100644 --- a/rmgpy/test_data/testing_database/thermo/groups/longDistanceInteraction_cyclic.py +++ b/rmgpy/test_data/testing_database/thermo/groups/longDistanceInteraction_cyclic.py @@ -2,8 +2,8 @@ # encoding: utf-8 name = "Long distance interaction correction for cyclic molecule" -shortDesc = u"" -longDesc = u""" +shortDesc = "" +longDesc = """ Designed to account for the long distance interaction for cyclic molecule. Currently we only have the data for aromatic ortho/meta/para corrections. Watch out: if the groups on the two labeled atoms are identical, it's value should be halved because it'll be counted twice. diff --git a/rmgpy/test_data/testing_database/thermo/groups/longDistanceInteraction_noncyclic.py b/rmgpy/test_data/testing_database/thermo/groups/longDistanceInteraction_noncyclic.py index 4c06608dc6a..e82cfd85487 100644 --- a/rmgpy/test_data/testing_database/thermo/groups/longDistanceInteraction_noncyclic.py +++ b/rmgpy/test_data/testing_database/thermo/groups/longDistanceInteraction_noncyclic.py @@ -2,8 +2,8 @@ # encoding: utf-8 name = "Long distance interaction correction for non-cyclic molecule" -shortDesc = u"" -longDesc = u""" +shortDesc = "" +longDesc = """ Designed to account for the long distance interaction for non-cyclic molecule. Currently include gauche(1,4) and 1,5 interaction corrections. For gauche interaction, we apply the simple counting scheme as it is in the old RMG database diff --git a/rmgpy/test_data/testing_database/thermo/groups/other.py b/rmgpy/test_data/testing_database/thermo/groups/other.py index d8d2e7adcc2..047b367ca6c 100644 --- a/rmgpy/test_data/testing_database/thermo/groups/other.py +++ b/rmgpy/test_data/testing_database/thermo/groups/other.py @@ -2,8 +2,8 @@ # encoding: utf-8 name = "Other Corrections" -shortDesc = u"" -longDesc = u""" +shortDesc = "" +longDesc = """ """ entry( @@ -19,9 +19,9 @@ H298 = (0,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""dummy root""", + shortDesc = """dummy root""", longDesc = -u""" +""" """, ) @@ -43,9 +43,9 @@ H298 = (0,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""All the corrections from this family are from Sumathi & Green, J. Phys. Chem. A, 2002, 106, 7937-7949""", + shortDesc = """All the corrections from this family are from Sumathi & Green, J. Phys. Chem. A, 2002, 106, 7937-7949""", longDesc = -u""" +""" """, ) @@ -69,9 +69,9 @@ H298 = (-1.6,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""This is correction NN2 from Sumathi & Green, J. Phys. Chem. A, 2002, 106, 7937-7949""", + shortDesc = """This is correction NN2 from Sumathi & Green, J. Phys. Chem. A, 2002, 106, 7937-7949""", longDesc = -u""" +""" """, ) @@ -97,9 +97,9 @@ H298 = (-0.5,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""This is correction NN1 from Sumathi & Green, J. Phys. Chem. A, 2002, 106, 7937-7949""", + shortDesc = """This is correction NN1 from Sumathi & Green, J. Phys. Chem. A, 2002, 106, 7937-7949""", longDesc = -u""" +""" """, ) @@ -126,9 +126,9 @@ H298 = (-0.9,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""This is correction NN3 from Sumathi & Green, J. Phys. Chem. A, 2002, 106, 7937-7949""", + shortDesc = """This is correction NN3 from Sumathi & Green, J. Phys. Chem. A, 2002, 106, 7937-7949""", longDesc = -u""" +""" """, ) @@ -156,9 +156,9 @@ H298 = (0,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""This is correction NN0 from Sumathi & Green, J. Phys. Chem. A, 2002, 106, 7937-7949""", + shortDesc = """This is correction NN0 from Sumathi & Green, J. Phys. Chem. A, 2002, 106, 7937-7949""", longDesc = -u""" +""" """, ) diff --git a/rmgpy/test_data/testing_database/thermo/groups/polycyclic.py b/rmgpy/test_data/testing_database/thermo/groups/polycyclic.py index fd2f3c03417..4a4228fc2a6 100644 --- a/rmgpy/test_data/testing_database/thermo/groups/polycyclic.py +++ b/rmgpy/test_data/testing_database/thermo/groups/polycyclic.py @@ -2,8 +2,8 @@ # encoding: utf-8 name = "Polycyclic Ring Corrections" -shortDesc = u"" -longDesc = u""" +shortDesc = "" +longDesc = """ """ diff --git a/rmgpy/test_data/testing_database/thermo/groups/radical.py b/rmgpy/test_data/testing_database/thermo/groups/radical.py index f0e0be2deba..e90856353fd 100644 --- a/rmgpy/test_data/testing_database/thermo/groups/radical.py +++ b/rmgpy/test_data/testing_database/thermo/groups/radical.py @@ -2,18 +2,18 @@ # encoding: utf-8 name = "Radical Corrections" -shortDesc = u"" -longDesc = u""" +shortDesc = "" +longDesc = """ """ entry( index = 0, label = "Radical", group = "OR{RJ, RJ2_singlet, RJ2_triplet, RJ3}", - thermo = u'RJ', - shortDesc = u"""""", + thermo = 'RJ', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -25,10 +25,10 @@ """ 1 * R u1 """, - thermo = u'CJ', - shortDesc = u"""""", + thermo = 'CJ', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -40,10 +40,10 @@ """ 1 * C u1 """, - thermo = u'CsJ', - shortDesc = u"""""", + thermo = 'CsJ', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -55,10 +55,10 @@ """ 1 * Cs u1 """, - thermo = u'Cs_P', - shortDesc = u"""""", + thermo = 'Cs_P', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -79,9 +79,9 @@ H298 = (104.81,'kcal/mol','+|-',0.1), S298 = (0.52,'cal/(mol*K)'), ), - shortDesc = u"""Calculated in relation to methane from NIST values""", + shortDesc = """Calculated in relation to methane from NIST values""", longDesc = -u""" +""" """, ) @@ -102,9 +102,9 @@ H298 = (101.1,'kcal/mol'), S298 = (2.61,'cal/(mol*K)'), ), - shortDesc = u"""Generic primary radical. (CHEN & BOZZELLI) #""", + shortDesc = """Generic primary radical. (CHEN & BOZZELLI) #""", longDesc = -u""" +""" """, ) @@ -119,10 +119,10 @@ 3 H u0 {1,S} 4 H u0 {1,S} """, - thermo = u'Cs_P', - shortDesc = u"""""", + thermo = 'Cs_P', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -145,9 +145,9 @@ H298 = (103.26,'kcal/mol'), S298 = (3.54,'cal/(mol*K)'), ), - shortDesc = u"""WIJAYA et al.""", + shortDesc = """WIJAYA et al.""", longDesc = -u""" +""" """, ) @@ -171,9 +171,9 @@ H298 = (101.1,'kcal/mol','+|-',0.2), S298 = (2.61,'cal/(mol*K)'), ), - shortDesc = u"""LAY et al.""", + shortDesc = """LAY et al.""", longDesc = -u""" +""" """, ) @@ -197,9 +197,9 @@ H298 = (101.1,'kcal/mol','+|-',0.2), S298 = (2.61,'cal/(mol*K)'), ), - shortDesc = u"""LAY et al. CHEN & BOZZELLI #""", + shortDesc = """LAY et al. CHEN & BOZZELLI #""", longDesc = -u""" +""" """, ) @@ -223,9 +223,9 @@ H298 = (101.1,'kcal/mol'), S298 = (2.91,'cal/(mol*K)'), ), - shortDesc = u"""LAY et al.""", + shortDesc = """LAY et al.""", longDesc = -u""" +""" """, ) @@ -249,9 +249,9 @@ H298 = (101.1,'kcal/mol'), S298 = (3.03,'cal/(mol*K)'), ), - shortDesc = u"""LAY et al. CHEN & BOZZELLI #""", + shortDesc = """LAY et al. CHEN & BOZZELLI #""", longDesc = -u""" +""" """, ) @@ -276,9 +276,9 @@ H298 = (429.5,'kJ/mol'), S298 = (7.9,'J/(mol*K)'), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -306,9 +306,9 @@ H298 = (427,'kJ/mol'), S298 = (8.8,'J/(mol*K)'), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -337,9 +337,9 @@ H298 = (429.8,'kJ/mol'), S298 = (5.5,'J/(mol*K)'), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -367,9 +367,9 @@ H298 = (430.6,'kJ/mol'), S298 = (9.8,'J/(mol*K)'), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -395,9 +395,9 @@ H298 = (429.9,'kJ/mol'), S298 = (7,'J/(mol*K)'), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -423,9 +423,9 @@ H298 = (431.1,'kJ/mol'), S298 = (5.1,'J/(mol*K)'), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -452,9 +452,9 @@ H298 = (431.9,'kJ/mol'), S298 = (9,'J/(mol*K)'), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -482,9 +482,9 @@ H298 = (432.3,'kJ/mol'), S298 = (6.9,'J/(mol*K)'), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -511,9 +511,9 @@ H298 = (430.9,'kJ/mol'), S298 = (3.7,'J/(mol*K)'), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -539,9 +539,9 @@ H298 = (435.3,'kJ/mol'), S298 = (8.1,'J/(mol*K)'), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -568,9 +568,9 @@ H298 = (431.8,'kJ/mol'), S298 = (6.7,'J/(mol*K)'), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -596,9 +596,9 @@ H298 = (429.5,'kJ/mol'), S298 = (8.7,'J/(mol*K)'), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -625,9 +625,9 @@ H298 = (430.1,'kJ/mol'), S298 = (9.7,'J/(mol*K)'), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -650,9 +650,9 @@ H298 = (88.5,'kcal/mol','+|-',0.1), S298 = (-4.74,'cal/(mol*K)'), ), - shortDesc = u"""LAY et al.""", + shortDesc = """LAY et al.""", longDesc = -u""" +""" """, ) @@ -673,9 +673,9 @@ H298 = (88.2,'kcal/mol'), S298 = (-2.56,'cal/(mol*K)'), ), - shortDesc = u"""LAY et al. CHEN & BOZZELLI #""", + shortDesc = """LAY et al. CHEN & BOZZELLI #""", longDesc = -u""" +""" """, ) @@ -698,9 +698,9 @@ H298 = (80,'kcal/mol'), S298 = (-1.55,'cal/(mol*K)'), ), - shortDesc = u"""LAY et al.""", + shortDesc = """LAY et al.""", longDesc = -u""" +""" """, ) @@ -723,9 +723,9 @@ H298 = (81,'kcal/mol'), S298 = (-3.55,'cal/(mol*K)'), ), - shortDesc = u"""LAY et al.""", + shortDesc = """LAY et al.""", longDesc = -u""" +""" """, ) @@ -748,9 +748,9 @@ H298 = (376.8,'kJ/mol'), S298 = (-3.9,'J/(mol*K)'), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -776,9 +776,9 @@ H298 = (374,'kJ/mol'), S298 = (-16.5,'J/(mol*K)'), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -803,9 +803,9 @@ H298 = (373.5,'kJ/mol'), S298 = (-1.3,'J/(mol*K)'), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -832,9 +832,9 @@ H298 = (374.9,'kJ/mol'), S298 = (-8.1,'J/(mol*K)'), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -857,9 +857,9 @@ H298 = (89.4,'kcal/mol'), S298 = (-0.51,'cal/(mol*K)'), ), - shortDesc = u"""LAY et al. CHEN & BOZZELLI #""", + shortDesc = """LAY et al. CHEN & BOZZELLI #""", longDesc = -u""" +""" """, ) @@ -881,9 +881,9 @@ H298 = (430,'kJ/mol'), S298 = (6.1,'J/(mol*K)'), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -907,9 +907,9 @@ H298 = (402.4,'kJ/mol'), S298 = (-7.8,'J/(mol*K)'), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -934,9 +934,9 @@ H298 = (94.4,'kcal/mol'), S298 = (-1.16,'cal/(mol*K)'), ), - shortDesc = u"""CHEN & BOZZELLI""", + shortDesc = """CHEN & BOZZELLI""", longDesc = -u""" +""" """, ) @@ -959,9 +959,9 @@ H298 = (430,'kJ/mol'), S298 = (6.1,'J/(mol*K)'), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -987,9 +987,9 @@ H298 = (420.3,'kJ/mol'), S298 = (16.4,'J/(mol*K)'), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -1012,9 +1012,9 @@ H298 = (98.45,'kcal/mol'), S298 = (4.44,'cal/(mol*K)'), ), - shortDesc = u"""Generic secondary radical. (CHEN & BOZZELLI) #""", + shortDesc = """Generic secondary radical. (CHEN & BOZZELLI) #""", longDesc = -u""" +""" """, ) @@ -1029,10 +1029,10 @@ 3 Cs u0 {1,S} 4 H u0 {1,S} """, - thermo = u'Cs_S', - shortDesc = u"""""", + thermo = 'Cs_S', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -1053,9 +1053,9 @@ H298 = (106,'kcal/mol','+|-',0.2), S298 = (4.51,'cal/(mol*K)'), ), - shortDesc = u"""D.F. McMillen, D.M. Golden, HYDROCARBON BOND-DISSOCIATION ENERGIES, Annual Review of Physical Chemistry, 33 (1982) 493-532.. S, Cp copied from CCJC entry""", + shortDesc = """D.F. McMillen, D.M. Golden, HYDROCARBON BOND-DISSOCIATION ENERGIES, Annual Review of Physical Chemistry, 33 (1982) 493-532.. S, Cp copied from CCJC entry""", longDesc = -u""" +""" """, ) @@ -1077,9 +1077,9 @@ H298 = (101.1,'kcal/mol','+|-',0.2), S298 = (4.51,'cal/(mol*K)'), ), - shortDesc = u"""Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry""", + shortDesc = """Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry""", longDesc = -u""" +""" """, ) @@ -1102,9 +1102,9 @@ H298 = (107.3,'kcal/mol','+|-',0.2), S298 = (4.51,'cal/(mol*K)'), ), - shortDesc = u"""Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry""", + shortDesc = """Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry""", longDesc = -u""" +""" """, ) @@ -1127,9 +1127,9 @@ H298 = (105.9,'kcal/mol','+|-',0.2), S298 = (4.51,'cal/(mol*K)'), ), - shortDesc = u"""Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry""", + shortDesc = """Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry""", longDesc = -u""" +""" """, ) @@ -1152,9 +1152,9 @@ H298 = (106.9,'kcal/mol','+|-',0.2), S298 = (4.51,'cal/(mol*K)'), ), - shortDesc = u"""Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry""", + shortDesc = """Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry""", longDesc = -u""" +""" """, ) @@ -1178,9 +1178,9 @@ H298 = (105.2,'kcal/mol','+|-',0.2), S298 = (4.51,'cal/(mol*K)'), ), - shortDesc = u"""Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry""", + shortDesc = """Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry""", longDesc = -u""" +""" """, ) @@ -1203,9 +1203,9 @@ H298 = (111.5,'kcal/mol','+|-',0.2), S298 = (4.51,'cal/(mol*K)'), ), - shortDesc = u"""Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry""", + shortDesc = """Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry""", longDesc = -u""" +""" """, ) @@ -1229,9 +1229,9 @@ H298 = (108.3,'kcal/mol','+|-',0.2), S298 = (4.51,'cal/(mol*K)'), ), - shortDesc = u"""Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry""", + shortDesc = """Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry""", longDesc = -u""" +""" """, ) @@ -1255,9 +1255,9 @@ H298 = (103.4,'kcal/mol','+|-',0.2), S298 = (4.51,'cal/(mol*K)'), ), - shortDesc = u"""Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry""", + shortDesc = """Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry""", longDesc = -u""" +""" """, ) @@ -1282,9 +1282,9 @@ H298 = (108.1,'kcal/mol','+|-',0.2), S298 = (4.51,'cal/(mol*K)'), ), - shortDesc = u"""Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry""", + shortDesc = """Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry""", longDesc = -u""" +""" """, ) @@ -1309,9 +1309,9 @@ H298 = (108.1,'kcal/mol','+|-',0.2), S298 = (4.51,'cal/(mol*K)'), ), - shortDesc = u"""Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry""", + shortDesc = """Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry""", longDesc = -u""" +""" """, ) @@ -1336,9 +1336,9 @@ H298 = (100,'kcal/mol','+|-',0.2), S298 = (4.51,'cal/(mol*K)'), ), - shortDesc = u"""Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry""", + shortDesc = """Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry""", longDesc = -u""" +""" """, ) @@ -1363,9 +1363,9 @@ H298 = (106.7,'kcal/mol','+|-',0.2), S298 = (4.51,'cal/(mol*K)'), ), - shortDesc = u"""Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry""", + shortDesc = """Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry""", longDesc = -u""" +""" """, ) @@ -1387,9 +1387,9 @@ H298 = (96.9,'kcal/mol','+|-',0.2), S298 = (4.51,'cal/(mol*K)'), ), - shortDesc = u"""Tian, Z.; Fattahi, A.; Lis, L.; Kass, S. R., "Cycloalkane and Cycloalkene C-H Bond Dissociation Energies," J. Am. Chem. Soc. 2006, 128, 17087-17092, DOI: 10.1021/ja065348u. S, Cp copied from CCJC entry""", + shortDesc = """Tian, Z.; Fattahi, A.; Lis, L.; Kass, S. R., "Cycloalkane and Cycloalkene C-H Bond Dissociation Energies," J. Am. Chem. Soc. 2006, 128, 17087-17092, DOI: 10.1021/ja065348u. S, Cp copied from CCJC entry""", longDesc = -u""" +""" """, ) @@ -1412,9 +1412,9 @@ H298 = (99.7,'kcal/mol','+|-',0.2), S298 = (4.51,'cal/(mol*K)'), ), - shortDesc = u"""Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry""", + shortDesc = """Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry""", longDesc = -u""" +""" """, ) @@ -1438,9 +1438,9 @@ H298 = (98.6,'kcal/mol','+|-',0.2), S298 = (4.51,'cal/(mol*K)'), ), - shortDesc = u"""Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry""", + shortDesc = """Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry""", longDesc = -u""" +""" """, ) @@ -1465,9 +1465,9 @@ H298 = (99,'kcal/mol','+|-',0.2), S298 = (4.51,'cal/(mol*K)'), ), - shortDesc = u"""Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry""", + shortDesc = """Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry""", longDesc = -u""" +""" """, ) @@ -1492,9 +1492,9 @@ H298 = (96.8,'kcal/mol','+|-',0.2), S298 = (4.51,'cal/(mol*K)'), ), - shortDesc = u"""Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry""", + shortDesc = """Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry""", longDesc = -u""" +""" """, ) @@ -1520,9 +1520,9 @@ H298 = (100.7,'kcal/mol','+|-',0.2), S298 = (4.51,'cal/(mol*K)'), ), - shortDesc = u"""Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry""", + shortDesc = """Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry""", longDesc = -u""" +""" """, ) @@ -1545,9 +1545,9 @@ H298 = (99.98,'kcal/mol'), S298 = (4.79,'cal/(mol*K)'), ), - shortDesc = u"""WIJAYA et al.""", + shortDesc = """WIJAYA et al.""", longDesc = -u""" +""" """, ) @@ -1570,9 +1570,9 @@ H298 = (96.7,'kcal/mol','+|-',0.2), S298 = (4.51,'cal/(mol*K)'), ), - shortDesc = u"""Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from Allyl_S""", + shortDesc = """Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from Allyl_S""", longDesc = -u""" +""" """, ) @@ -1596,9 +1596,9 @@ H298 = (104.8,'kcal/mol','+|-',0.2), S298 = (4.51,'cal/(mol*K)'), ), - shortDesc = u"""Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry""", + shortDesc = """Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry""", longDesc = -u""" +""" """, ) @@ -1621,9 +1621,9 @@ H298 = (106.5,'kcal/mol','+|-',0.2), S298 = (4.51,'cal/(mol*K)'), ), - shortDesc = u"""Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry""", + shortDesc = """Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry""", longDesc = -u""" +""" """, ) @@ -1647,9 +1647,9 @@ H298 = (93.6,'kcal/mol','+|-',0.2), S298 = (4.51,'cal/(mol*K)'), ), - shortDesc = u"""Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry""", + shortDesc = """Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry""", longDesc = -u""" +""" """, ) @@ -1674,9 +1674,9 @@ H298 = (94.1,'kcal/mol','+|-',0.2), S298 = (4.51,'cal/(mol*K)'), ), - shortDesc = u"""Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry""", + shortDesc = """Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry""", longDesc = -u""" +""" """, ) @@ -1700,9 +1700,9 @@ H298 = (100.8,'kcal/mol','+|-',0.2), S298 = (4.51,'cal/(mol*K)'), ), - shortDesc = u"""Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry""", + shortDesc = """Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry""", longDesc = -u""" +""" """, ) @@ -1726,9 +1726,9 @@ H298 = (100.1,'kcal/mol','+|-',0.2), S298 = (4.51,'cal/(mol*K)'), ), - shortDesc = u"""Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry""", + shortDesc = """Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry""", longDesc = -u""" +""" """, ) @@ -1752,9 +1752,9 @@ H298 = (105.4,'kcal/mol','+|-',0.2), S298 = (4.51,'cal/(mol*K)'), ), - shortDesc = u"""Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry""", + shortDesc = """Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry""", longDesc = -u""" +""" """, ) @@ -1779,9 +1779,9 @@ H298 = (98.8,'kcal/mol','+|-',0.2), S298 = (4.51,'cal/(mol*K)'), ), - shortDesc = u"""P.M. Nunes, S.G. Estacio, G.T. Lopes, B.J. Costa Cabral, R.M. Borges dos Santos, J.A. Martinho Simoes, CH Bond Dissociation Enthalpies in Norbornane. An Experimental and Computational Study, Organic Letters, 10 (2008) 1613-1616. S, Cp copied from CCJC entry""", + shortDesc = """P.M. Nunes, S.G. Estacio, G.T. Lopes, B.J. Costa Cabral, R.M. Borges dos Santos, J.A. Martinho Simoes, CH Bond Dissociation Enthalpies in Norbornane. An Experimental and Computational Study, Organic Letters, 10 (2008) 1613-1616. S, Cp copied from CCJC entry""", longDesc = -u""" +""" """, ) @@ -1807,9 +1807,9 @@ H298 = (105.02,'kcal/mol','+|-',0.2), S298 = (4.51,'cal/(mol*K)'), ), - shortDesc = u"""P.M. Nunes, S.G. Estacio, G.T. Lopes, B.J. Costa Cabral, R.M. Borges dos Santos, J.A. Martinho Simoes, CH Bond Dissociation Enthalpies in Norbornane. An Experimental and Computational Study, Organic Letters, 10 (2008) 1613-1616. S, Cp copied from CCJC entry""", + shortDesc = """P.M. Nunes, S.G. Estacio, G.T. Lopes, B.J. Costa Cabral, R.M. Borges dos Santos, J.A. Martinho Simoes, CH Bond Dissociation Enthalpies in Norbornane. An Experimental and Computational Study, Organic Letters, 10 (2008) 1613-1616. S, Cp copied from CCJC entry""", longDesc = -u""" +""" """, ) @@ -1834,9 +1834,9 @@ H298 = (92.5,'kcal/mol','+|-',0.2), S298 = (4.51,'cal/(mol*K)'), ), - shortDesc = u"""Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry""", + shortDesc = """Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry""", longDesc = -u""" +""" """, ) @@ -1861,9 +1861,9 @@ H298 = (97.9,'kcal/mol','+|-',0.2), S298 = (4.51,'cal/(mol*K)'), ), - shortDesc = u"""Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry""", + shortDesc = """Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry""", longDesc = -u""" +""" """, ) @@ -1888,9 +1888,9 @@ H298 = (99.5,'kcal/mol','+|-',0.2), S298 = (4.51,'cal/(mol*K)'), ), - shortDesc = u"""Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry""", + shortDesc = """Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry""", longDesc = -u""" +""" """, ) @@ -1915,9 +1915,9 @@ H298 = (94.7,'kcal/mol','+|-',0.2), S298 = (4.51,'cal/(mol*K)'), ), - shortDesc = u"""Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry""", + shortDesc = """Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry""", longDesc = -u""" +""" """, ) @@ -1942,9 +1942,9 @@ H298 = (97.6,'kcal/mol','+|-',0.2), S298 = (4.51,'cal/(mol*K)'), ), - shortDesc = u"""Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry""", + shortDesc = """Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry""", longDesc = -u""" +""" """, ) @@ -1969,9 +1969,9 @@ H298 = (94.7,'kcal/mol','+|-',0.2), S298 = (4.51,'cal/(mol*K)'), ), - shortDesc = u"""Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry""", + shortDesc = """Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry""", longDesc = -u""" +""" """, ) @@ -1996,9 +1996,9 @@ H298 = (97.6,'kcal/mol','+|-',0.2), S298 = (4.51,'cal/(mol*K)'), ), - shortDesc = u"""Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry""", + shortDesc = """Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry""", longDesc = -u""" +""" """, ) @@ -2023,9 +2023,9 @@ H298 = (97.6,'kcal/mol','+|-',0.2), S298 = (4.51,'cal/(mol*K)'), ), - shortDesc = u"""Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry""", + shortDesc = """Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry""", longDesc = -u""" +""" """, ) @@ -2050,9 +2050,9 @@ H298 = (98.5,'kcal/mol','+|-',0.2), S298 = (4.51,'cal/(mol*K)'), ), - shortDesc = u"""Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry""", + shortDesc = """Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry""", longDesc = -u""" +""" """, ) @@ -2077,9 +2077,9 @@ H298 = (97.3,'kcal/mol','+|-',0.2), S298 = (4.51,'cal/(mol*K)'), ), - shortDesc = u"""Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry""", + shortDesc = """Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry""", longDesc = -u""" +""" """, ) @@ -2104,9 +2104,9 @@ H298 = (97.7,'kcal/mol','+|-',0.2), S298 = (4.51,'cal/(mol*K)'), ), - shortDesc = u"""Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry""", + shortDesc = """Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry""", longDesc = -u""" +""" """, ) @@ -2131,9 +2131,9 @@ H298 = (103,'kcal/mol','+|-',0.2), S298 = (4.51,'cal/(mol*K)'), ), - shortDesc = u"""Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry""", + shortDesc = """Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry""", longDesc = -u""" +""" """, ) @@ -2159,9 +2159,9 @@ H298 = (97.8,'kcal/mol','+|-',0.2), S298 = (4.51,'cal/(mol*K)'), ), - shortDesc = u"""Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry""", + shortDesc = """Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry""", longDesc = -u""" +""" """, ) @@ -2187,9 +2187,9 @@ H298 = (98.1,'kcal/mol','+|-',0.2), S298 = (4.51,'cal/(mol*K)'), ), - shortDesc = u"""Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry""", + shortDesc = """Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry""", longDesc = -u""" +""" """, ) @@ -2215,9 +2215,9 @@ H298 = (96.7,'kcal/mol','+|-',0.2), S298 = (4.51,'cal/(mol*K)'), ), - shortDesc = u"""Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry""", + shortDesc = """Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry""", longDesc = -u""" +""" """, ) @@ -2243,9 +2243,9 @@ H298 = (99,'kcal/mol','+|-',0.2), S298 = (4.51,'cal/(mol*K)'), ), - shortDesc = u"""Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry""", + shortDesc = """Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry""", longDesc = -u""" +""" """, ) @@ -2271,9 +2271,9 @@ H298 = (97.8,'kcal/mol','+|-',0.2), S298 = (4.51,'cal/(mol*K)'), ), - shortDesc = u"""Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry""", + shortDesc = """Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry""", longDesc = -u""" +""" """, ) @@ -2299,9 +2299,9 @@ H298 = (99.3,'kcal/mol','+|-',0.2), S298 = (4.51,'cal/(mol*K)'), ), - shortDesc = u"""Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry""", + shortDesc = """Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from CCJC entry""", longDesc = -u""" +""" """, ) @@ -2328,9 +2328,9 @@ H298 = (98.45,'kcal/mol','+|-',0.2), S298 = (4.51,'cal/(mol*K)'), ), - shortDesc = u"""LAY et al. CHEN & BOZZELLI #""", + shortDesc = """LAY et al. CHEN & BOZZELLI #""", longDesc = -u""" +""" """, ) @@ -2357,9 +2357,9 @@ H298 = (98.45,'kcal/mol'), S298 = (5.13,'cal/(mol*K)'), ), - shortDesc = u"""LAY et al.""", + shortDesc = """LAY et al.""", longDesc = -u""" +""" """, ) @@ -2386,9 +2386,9 @@ H298 = (98.45,'kcal/mol'), S298 = (4.9,'cal/(mol*K)'), ), - shortDesc = u"""LAY et al.""", + shortDesc = """LAY et al.""", longDesc = -u""" +""" """, ) @@ -2415,9 +2415,9 @@ H298 = (96.4,'kcal/mol'), S298 = (4.9,'cal/(mol*K)'), ), - shortDesc = u"""Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from RCCJCC entry""", + shortDesc = """Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from RCCJCC entry""", longDesc = -u""" +""" """, ) @@ -2445,9 +2445,9 @@ H298 = (95.5,'kcal/mol'), S298 = (4.9,'cal/(mol*K)'), ), - shortDesc = u"""Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from RCCJCC entry""", + shortDesc = """Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from RCCJCC entry""", longDesc = -u""" +""" """, ) @@ -2468,9 +2468,9 @@ H298 = (85.9,'kcal/mol'), S298 = (-5.04,'cal/(mol*K)'), ), - shortDesc = u"""LAY et al.""", + shortDesc = """LAY et al.""", longDesc = -u""" +""" """, ) @@ -2493,9 +2493,9 @@ H298 = (81.62,'kcal/mol'), S298 = (0.69,'cal/(mol*K)'), ), - shortDesc = u"""A.G. Vandeputte CBS-QB3""", + shortDesc = """A.G. Vandeputte CBS-QB3""", longDesc = -u""" +""" """, ) @@ -2516,9 +2516,9 @@ H298 = (85.6,'kcal/mol'), S298 = (-3.81,'cal/(mol*K)'), ), - shortDesc = u"""LAY et al. CHEN & BOZZELLI #""", + shortDesc = """LAY et al. CHEN & BOZZELLI #""", longDesc = -u""" +""" """, ) @@ -2540,9 +2540,9 @@ H298 = (91.2,'kcal/mol'), S298 = (-3.81,'cal/(mol*K)'), ), - shortDesc = u"""Tian, Z.; Fattahi, A.; Lis, L.; Kass, S. R., "Cycloalkane and Cycloalkene C-H Bond Dissociation Energies," J. Am. Chem. Soc. 2006, 128, 17087-17092, DOI: 10.1021/ja065348u S, Cp copied from Allyl_S""", + shortDesc = """Tian, Z.; Fattahi, A.; Lis, L.; Kass, S. R., "Cycloalkane and Cycloalkene C-H Bond Dissociation Energies," J. Am. Chem. Soc. 2006, 128, 17087-17092, DOI: 10.1021/ja065348u S, Cp copied from Allyl_S""", longDesc = -u""" +""" """, ) @@ -2565,9 +2565,9 @@ H298 = (82.3,'kcal/mol'), S298 = (-3.81,'cal/(mol*K)'), ), - shortDesc = u"""Furuyama, S.; Golden, D. M.; Benson, S. W., "Kinetic Study of the Gas-Phase Reaction c-C5H8+I2 c-C5H6+2HI. Heat of Formation and the Stabilization Energy of the Cyclopentenyl Radical,"Int. J. Chem. Kinet. 1970, 2, 93-99. S, Cp copied from Allyl_S""", + shortDesc = """Furuyama, S.; Golden, D. M.; Benson, S. W., "Kinetic Study of the Gas-Phase Reaction c-C5H8+I2 c-C5H6+2HI. Heat of Formation and the Stabilization Energy of the Cyclopentenyl Radical,"Int. J. Chem. Kinet. 1970, 2, 93-99. S, Cp copied from Allyl_S""", longDesc = -u""" +""" """, ) @@ -2591,9 +2591,9 @@ H298 = (85,'kcal/mol'), S298 = (-3.81,'cal/(mol*K)'), ), - shortDesc = u"""Alfassi, Z. B.; Feldman, L., "The Kinetics of Radiation-Induced Hydrogen Abstraction by Trichloromethyl Radicals in the Liquid Phase: Cyclohexene," Int. J. Chem. Kinet. 1981, 13, 771-783. S, Cp copied from Allyl_S""", + shortDesc = """Alfassi, Z. B.; Feldman, L., "The Kinetics of Radiation-Induced Hydrogen Abstraction by Trichloromethyl Radicals in the Liquid Phase: Cyclohexene," Int. J. Chem. Kinet. 1981, 13, 771-783. S, Cp copied from Allyl_S""", longDesc = -u""" +""" """, ) @@ -2618,9 +2618,9 @@ H298 = (286.3,'kJ/mol'), S298 = (-9.6,'J/(mol*K)'), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -2643,9 +2643,9 @@ H298 = (76,'kcal/mol'), S298 = (-4.05,'cal/(mol*K)'), ), - shortDesc = u"""LAY et al.""", + shortDesc = """LAY et al.""", longDesc = -u""" +""" """, ) @@ -2666,9 +2666,9 @@ H298 = (90.6,'kcal/mol'), S298 = (-4.05,'cal/(mol*K)'), ), - shortDesc = u"""DeFrees, D. J.; McIver, R. T., Jr.; Hehre, W. J., "Heats of Formation of Gaseous Free Radicals via Ion Cyclotron Double Resonance Spectroscopy," J. Am. Chem. Soc. 1980, 102, 3334-3338, DOI: 10.1021/ja00530a005 S, Cp copied from C=CCJC=C""", + shortDesc = """DeFrees, D. J.; McIver, R. T., Jr.; Hehre, W. J., "Heats of Formation of Gaseous Free Radicals via Ion Cyclotron Double Resonance Spectroscopy," J. Am. Chem. Soc. 1980, 102, 3334-3338, DOI: 10.1021/ja00530a005 S, Cp copied from C=CCJC=C""", longDesc = -u""" +""" """, ) @@ -2691,9 +2691,9 @@ H298 = (82.6,'kcal/mol'), S298 = (-3.81,'cal/(mol*K)'), ), - shortDesc = u"""Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from Cds_S""", + shortDesc = """Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from Cds_S""", longDesc = -u""" +""" """, ) @@ -2717,9 +2717,9 @@ H298 = (318,'kJ/mol'), S298 = (-22,'J/(mol*K)'), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -2742,9 +2742,9 @@ H298 = (87,'kcal/mol'), S298 = (-0.45,'cal/(mol*K)'), ), - shortDesc = u"""LAY et al.""", + shortDesc = """LAY et al.""", longDesc = -u""" +""" """, ) @@ -2766,9 +2766,9 @@ H298 = (416.9,'kJ/mol'), S298 = (13.8,'J/(mol*K)'), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -2793,9 +2793,9 @@ H298 = (335.4,'kJ/mol'), S298 = (-19.9,'J/(mol*K)'), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -2819,9 +2819,9 @@ H298 = (379.1,'kJ/mol'), S298 = (-5.7,'J/(mol*K)'), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -2846,9 +2846,9 @@ H298 = (91.9,'kcal/mol'), S298 = (-2.37,'cal/(mol*K)'), ), - shortDesc = u"""CHEN & BOZZELLI #""", + shortDesc = """CHEN & BOZZELLI #""", longDesc = -u""" +""" """, ) @@ -2871,9 +2871,9 @@ H298 = (382.7,'kJ/mol'), S298 = (-13,'J/(mol*K)'), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -2898,9 +2898,9 @@ H298 = (416.9,'kJ/mol'), S298 = (13.8,'J/(mol*K)'), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -2926,9 +2926,9 @@ H298 = (365.4,'kJ/mol'), S298 = (8.3,'J/(mol*K)'), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -2945,10 +2945,10 @@ 3 C u0 {1,S} 4 C u0 {1,S} """, - thermo = u'Tertalkyl', - shortDesc = u"""""", + thermo = 'Tertalkyl', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -2969,9 +2969,9 @@ H298 = (96.5,'kcal/mol'), S298 = (5.24,'cal/(mol*K)'), ), - shortDesc = u"""LAY et al. CHEN & BOZZELLI #""", + shortDesc = """LAY et al. CHEN & BOZZELLI #""", longDesc = -u""" +""" """, ) @@ -2992,9 +2992,9 @@ H298 = (113.8,'kcal/mol'), S298 = (5.24,'cal/(mol*K)'), ), - shortDesc = u"""Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from TertAlkyl entry""", + shortDesc = """Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from TertAlkyl entry""", longDesc = -u""" +""" """, ) @@ -3016,9 +3016,9 @@ H298 = (110.2,'kcal/mol'), S298 = (5.24,'cal/(mol*K)'), ), - shortDesc = u"""Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from TertAlkyl entry""", + shortDesc = """Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from TertAlkyl entry""", longDesc = -u""" +""" """, ) @@ -3040,9 +3040,9 @@ H298 = (106.2,'kcal/mol'), S298 = (5.24,'cal/(mol*K)'), ), - shortDesc = u"""Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from TertAlkyl entry""", + shortDesc = """Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from TertAlkyl entry""", longDesc = -u""" +""" """, ) @@ -3065,9 +3065,9 @@ H298 = (97.2,'kcal/mol'), S298 = (7.31,'cal/(mol*K)'), ), - shortDesc = u"""WIJAYA et al.""", + shortDesc = """WIJAYA et al.""", longDesc = -u""" +""" """, ) @@ -3090,9 +3090,9 @@ H298 = (108.6,'kcal/mol'), S298 = (5.24,'cal/(mol*K)'), ), - shortDesc = u"""Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from TertAlkyl entry""", + shortDesc = """Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from TertAlkyl entry""", longDesc = -u""" +""" """, ) @@ -3115,9 +3115,9 @@ H298 = (104,'kcal/mol'), S298 = (5.24,'cal/(mol*K)'), ), - shortDesc = u"""Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from TertAlkyl entry""", + shortDesc = """Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from TertAlkyl entry""", longDesc = -u""" +""" """, ) @@ -3140,9 +3140,9 @@ H298 = (108.9,'kcal/mol'), S298 = (5.24,'cal/(mol*K)'), ), - shortDesc = u"""Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from TertAlkyl entry""", + shortDesc = """Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from TertAlkyl entry""", longDesc = -u""" +""" """, ) @@ -3166,9 +3166,9 @@ H298 = (107.42,'kcal/mol'), S298 = (5.24,'cal/(mol*K)'), ), - shortDesc = u"""P.M. Nunes, S.G. Estacio, G.T. Lopes, B.J. Costa Cabral, R.M. Borges dos Santos, J.A. Martinho Simoes, CH Bond Dissociation Enthalpies in Norbornane. An Experimental and Computational Study, Organic Letters, 10 (2008) 1613-1616. S, Cp copied from TertAlkyl entry""", + shortDesc = """P.M. Nunes, S.G. Estacio, G.T. Lopes, B.J. Costa Cabral, R.M. Borges dos Santos, J.A. Martinho Simoes, CH Bond Dissociation Enthalpies in Norbornane. An Experimental and Computational Study, Organic Letters, 10 (2008) 1613-1616. S, Cp copied from TertAlkyl entry""", longDesc = -u""" +""" """, ) @@ -3192,9 +3192,9 @@ H298 = (102.6,'kcal/mol'), S298 = (5.24,'cal/(mol*K)'), ), - shortDesc = u"""Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from TertAlkyl entry""", + shortDesc = """Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from TertAlkyl entry""", longDesc = -u""" +""" """, ) @@ -3218,9 +3218,9 @@ H298 = (105.4,'kcal/mol'), S298 = (5.24,'cal/(mol*K)'), ), - shortDesc = u"""Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from TertAlkyl entry""", + shortDesc = """Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from TertAlkyl entry""", longDesc = -u""" +""" """, ) @@ -3244,9 +3244,9 @@ H298 = (103.6,'kcal/mol'), S298 = (5.24,'cal/(mol*K)'), ), - shortDesc = u"""Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from TertAlkyl entry""", + shortDesc = """Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from TertAlkyl entry""", longDesc = -u""" +""" """, ) @@ -3271,9 +3271,9 @@ H298 = (95.7,'kcal/mol'), S298 = (5.24,'cal/(mol*K)'), ), - shortDesc = u"""Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from TertAlkyl entry""", + shortDesc = """Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from TertAlkyl entry""", longDesc = -u""" +""" """, ) @@ -3298,9 +3298,9 @@ H298 = (97,'kcal/mol'), S298 = (5.24,'cal/(mol*K)'), ), - shortDesc = u"""Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from TertAlkyl entry""", + shortDesc = """Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from TertAlkyl entry""", longDesc = -u""" +""" """, ) @@ -3325,9 +3325,9 @@ H298 = (101.9,'kcal/mol'), S298 = (5.24,'cal/(mol*K)'), ), - shortDesc = u"""Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from TertAlkyl entry""", + shortDesc = """Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from TertAlkyl entry""", longDesc = -u""" +""" """, ) @@ -3348,9 +3348,9 @@ H298 = (83.8,'kcal/mol'), S298 = (-5.34,'cal/(mol*K)'), ), - shortDesc = u"""LAY et al.""", + shortDesc = """LAY et al.""", longDesc = -u""" +""" """, ) @@ -3371,9 +3371,9 @@ H298 = (83.4,'kcal/mol'), S298 = (-3.69,'cal/(mol*K)'), ), - shortDesc = u"""LAY et al.""", + shortDesc = """LAY et al.""", longDesc = -u""" +""" """, ) @@ -3395,9 +3395,9 @@ H298 = (112.1,'kcal/mol'), S298 = (5.24,'cal/(mol*K)'), ), - shortDesc = u"""Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from TertAlkyl entry""", + shortDesc = """Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from TertAlkyl entry""", longDesc = -u""" +""" """, ) @@ -3420,9 +3420,9 @@ H298 = (110.1,'kcal/mol'), S298 = (5.24,'cal/(mol*K)'), ), - shortDesc = u"""Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from TertAlkyl entry""", + shortDesc = """Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from TertAlkyl entry""", longDesc = -u""" +""" """, ) @@ -3443,9 +3443,9 @@ H298 = (84.5,'kcal/mol'), S298 = (1.48,'cal/(mol*K)'), ), - shortDesc = u"""LAY et al.""", + shortDesc = """LAY et al.""", longDesc = -u""" +""" """, ) @@ -3462,10 +3462,10 @@ 5 O2d u0 {2,D} 6 R u0 {2,S} """, - thermo = u'C2CJCHO', - shortDesc = u"""""", + thermo = 'C2CJCHO', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -3488,9 +3488,9 @@ H298 = (89.8,'kcal/mol'), S298 = (-1.71,'cal/(mol*K)'), ), - shortDesc = u"""CHEN & BOZZELLI #. Value for Cp1500 taken as equal to Cp1000""", + shortDesc = """CHEN & BOZZELLI #. Value for Cp1500 taken as equal to Cp1000""", longDesc = -u""" +""" """, ) @@ -3513,9 +3513,9 @@ H298 = (102.8,'kcal/mol'), S298 = (5.24,'cal/(mol*K)'), ), - shortDesc = u"""Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from TertAlkyl entry""", + shortDesc = """Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from TertAlkyl entry""", longDesc = -u""" +""" """, ) @@ -3537,9 +3537,9 @@ H298 = (369.4,'kJ/mol'), S298 = (-0.8,'J/(mol*K)'), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -3564,9 +3564,9 @@ H298 = (335.4,'kJ/mol'), S298 = (-17.3,'J/(mol*K)'), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -3592,9 +3592,9 @@ H298 = (307.4,'kJ/mol'), S298 = (-27.9,'J/(mol*K)'), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -3619,9 +3619,9 @@ H298 = (361.8,'kJ/mol'), S298 = (3.5,'J/(mol*K)'), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -3647,9 +3647,9 @@ H298 = (313.4,'kJ/mol'), S298 = (0.5,'J/(mol*K)'), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -3676,9 +3676,9 @@ H298 = (287.1,'kJ/mol'), S298 = (-27.5,'J/(mol*K)'), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -3701,9 +3701,9 @@ H298 = (413.3,'kJ/mol'), S298 = (1.2,'J/(mol*K)'), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -3727,9 +3727,9 @@ H298 = (96.51,'kcal/mol'), S298 = (0.09,'cal/(mol*K)'), ), - shortDesc = u"""SUMATHI & GREEN""", + shortDesc = """SUMATHI & GREEN""", longDesc = -u""" +""" """, ) @@ -3745,10 +3745,10 @@ 4 H u0 {1,S} 5 C u0 {2,S} """, - thermo = u'CsJOCs', - shortDesc = u"""""", + thermo = 'CsJOCs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -3764,10 +3764,10 @@ 4 H u0 {1,S} 5 Cs u0 {2,S} """, - thermo = u'CsJOCH3', - shortDesc = u"""""", + thermo = 'CsJOCH3', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -3792,9 +3792,9 @@ H298 = (97,'kcal/mol'), S298 = (0.78,'cal/(mol*K)'), ), - shortDesc = u"""SUMATHI & GREEN #""", + shortDesc = """SUMATHI & GREEN #""", longDesc = -u""" +""" """, ) @@ -3819,9 +3819,9 @@ H298 = (96.83,'kcal/mol'), S298 = (1.41,'cal/(mol*K)'), ), - shortDesc = u"""Calculated from data in SUMATHI & GREEN. Values might have large error bars.""", + shortDesc = """Calculated from data in SUMATHI & GREEN. Values might have large error bars.""", longDesc = -u""" +""" """, ) @@ -3846,9 +3846,9 @@ H298 = (96.16,'kcal/mol'), S298 = (-0.59,'cal/(mol*K)'), ), - shortDesc = u"""SUMATHI & GREEN""", + shortDesc = """SUMATHI & GREEN""", longDesc = -u""" +""" """, ) @@ -3873,9 +3873,9 @@ H298 = (95.75,'kcal/mol'), S298 = (0.27,'cal/(mol*K)'), ), - shortDesc = u"""SUMATHI & GREEN""", + shortDesc = """SUMATHI & GREEN""", longDesc = -u""" +""" """, ) @@ -3891,10 +3891,10 @@ 4 H u0 {1,S} 5 [Cd,CO] u0 {2,S} """, - thermo = u'CsJOC(O)', - shortDesc = u"""""", + thermo = 'CsJOC(O)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -3917,9 +3917,9 @@ H298 = (100.7,'kcal/mol'), S298 = (-0.18,'cal/(mol*K)'), ), - shortDesc = u"""SUMATHI & GREEN""", + shortDesc = """SUMATHI & GREEN""", longDesc = -u""" +""" """, ) @@ -3943,9 +3943,9 @@ H298 = (100.88,'kcal/mol'), S298 = (-0.18,'cal/(mol*K)'), ), - shortDesc = u"""SUMATHI & GREEN""", + shortDesc = """SUMATHI & GREEN""", longDesc = -u""" +""" """, ) @@ -3969,9 +3969,9 @@ H298 = (100.48,'kcal/mol'), S298 = (-0.17,'cal/(mol*K)'), ), - shortDesc = u"""SUMATHI & GREEN""", + shortDesc = """SUMATHI & GREEN""", longDesc = -u""" +""" """, ) @@ -3994,9 +3994,9 @@ H298 = (409.4,'kJ/mol'), S298 = (13.7,'J/(mol*K)'), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -4020,9 +4020,9 @@ H298 = (98.5,'kcal/mol'), S298 = (-1.57,'cal/(mol*K)'), ), - shortDesc = u"""SUMATHI & GREEN""", + shortDesc = """SUMATHI & GREEN""", longDesc = -u""" +""" """, ) @@ -4045,9 +4045,9 @@ H298 = (98.91,'kcal/mol'), S298 = (-1.52,'cal/(mol*K)'), ), - shortDesc = u"""SUMATHI & GREEN""", + shortDesc = """SUMATHI & GREEN""", longDesc = -u""" +""" """, ) @@ -4070,9 +4070,9 @@ H298 = (98.34,'kcal/mol'), S298 = (-1.62,'cal/(mol*K)'), ), - shortDesc = u"""SUMATHI & GREEN""", + shortDesc = """SUMATHI & GREEN""", longDesc = -u""" +""" """, ) @@ -4093,9 +4093,9 @@ H298 = (402,'kJ/mol'), S298 = (3.9,'J/(mol*K)'), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -4119,9 +4119,9 @@ H298 = (95.39,'kcal/mol'), S298 = (0.92,'cal/(mol*K)'), ), - shortDesc = u"""SUMATHI & GREEN""", + shortDesc = """SUMATHI & GREEN""", longDesc = -u""" +""" """, ) @@ -4137,10 +4137,10 @@ 4 H u0 {1,S} 5 C u0 {2,S} """, - thermo = u'CCsJOCs', - shortDesc = u"""""", + thermo = 'CCsJOCs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -4162,9 +4162,9 @@ H298 = (95.41,'kcal/mol'), S298 = (0.33,'cal/(mol*K)'), ), - shortDesc = u"""SUMATHI & GREEN""", + shortDesc = """SUMATHI & GREEN""", longDesc = -u""" +""" """, ) @@ -4180,10 +4180,10 @@ 4 H u0 {1,S} 5 [CO,Cd] u0 {2,S} """, - thermo = u'CCsJOC(O)', - shortDesc = u"""""", + thermo = 'CCsJOC(O)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -4206,9 +4206,9 @@ H298 = (98.7,'kcal/mol'), S298 = (0.98,'cal/(mol*K)'), ), - shortDesc = u"""SUMATHI & GREEN""", + shortDesc = """SUMATHI & GREEN""", longDesc = -u""" +""" """, ) @@ -4232,9 +4232,9 @@ H298 = (98.87,'kcal/mol'), S298 = (0.98,'cal/(mol*K)'), ), - shortDesc = u"""SUMATHI & GREEN""", + shortDesc = """SUMATHI & GREEN""", longDesc = -u""" +""" """, ) @@ -4253,9 +4253,9 @@ 7 C u0 {2,S} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -4278,9 +4278,9 @@ H298 = (328.3,'kJ/mol'), S298 = (4.5,'J/(mol*K)'), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -4304,9 +4304,9 @@ H298 = (96.9,'kcal/mol'), S298 = (0.76,'cal/(mol*K)'), ), - shortDesc = u"""SUMATHI & GREEN""", + shortDesc = """SUMATHI & GREEN""", longDesc = -u""" +""" """, ) @@ -4329,9 +4329,9 @@ H298 = (97.19,'kcal/mol'), S298 = (0.77,'cal/(mol*K)'), ), - shortDesc = u"""SUMATHI & GREEN""", + shortDesc = """SUMATHI & GREEN""", longDesc = -u""" +""" """, ) @@ -4354,9 +4354,9 @@ H298 = (96.64,'kcal/mol'), S298 = (0.74,'cal/(mol*K)'), ), - shortDesc = u"""SUMATHI & GREEN""", + shortDesc = """SUMATHI & GREEN""", longDesc = -u""" +""" """, ) @@ -4378,9 +4378,9 @@ H298 = (333.9,'kJ/mol'), S298 = (-7.4,'J/(mol*K)'), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -4404,9 +4404,9 @@ H298 = (356.6,'kJ/mol'), S298 = (0.2,'J/(mol*K)'), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -4429,9 +4429,9 @@ H298 = (398.4,'kJ/mol'), S298 = (14.4,'J/(mol*K)'), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -4455,9 +4455,9 @@ H298 = (94.5,'kcal/mol'), S298 = (2.17,'cal/(mol*K)'), ), - shortDesc = u"""SUMATHI & GREEN""", + shortDesc = """SUMATHI & GREEN""", longDesc = -u""" +""" """, ) @@ -4473,10 +4473,10 @@ 4 C u0 {1,S} 5 C u0 {2,S} """, - thermo = u'C2CsJOCs', - shortDesc = u"""""", + thermo = 'C2CsJOCs', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -4498,9 +4498,9 @@ H298 = (95.5,'kcal/mol'), S298 = (3.71,'cal/(mol*K)'), ), - shortDesc = u"""SUMATHI & GREEN""", + shortDesc = """SUMATHI & GREEN""", longDesc = -u""" +""" """, ) @@ -4516,10 +4516,10 @@ 4 C u0 {1,S} 5 [Cd,CO] u0 {2,S} """, - thermo = u'C2CsJOC(O)', - shortDesc = u"""""", + thermo = 'C2CsJOC(O)', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -4542,9 +4542,9 @@ H298 = (100.1,'kcal/mol'), S298 = (4.77,'cal/(mol*K)'), ), - shortDesc = u"""SUMATHI & GREEN""", + shortDesc = """SUMATHI & GREEN""", longDesc = -u""" +""" """, ) @@ -4568,9 +4568,9 @@ H298 = (99.97,'kcal/mol'), S298 = (4.88,'cal/(mol*K)'), ), - shortDesc = u"""SUMATHI & GREEN""", + shortDesc = """SUMATHI & GREEN""", longDesc = -u""" +""" """, ) @@ -4594,9 +4594,9 @@ H298 = (100.25,'kcal/mol'), S298 = (4.66,'cal/(mol*K)'), ), - shortDesc = u"""SUMATHI & GREEN""", + shortDesc = """SUMATHI & GREEN""", longDesc = -u""" +""" """, ) @@ -4618,9 +4618,9 @@ H298 = (96.7,'kcal/mol'), S298 = (2.22,'cal/(mol*K)'), ), - shortDesc = u"""SUMATHI & GREEN""", + shortDesc = """SUMATHI & GREEN""", longDesc = -u""" +""" """, ) @@ -4643,9 +4643,9 @@ H298 = (96.74,'kcal/mol'), S298 = (2.37,'cal/(mol*K)'), ), - shortDesc = u"""SUMATHI & GREEN""", + shortDesc = """SUMATHI & GREEN""", longDesc = -u""" +""" """, ) @@ -4668,9 +4668,9 @@ H298 = (96.58,'kcal/mol'), S298 = (2.08,'cal/(mol*K)'), ), - shortDesc = u"""SUMATHI & GREEN""", + shortDesc = """SUMATHI & GREEN""", longDesc = -u""" +""" """, ) @@ -4686,9 +4686,9 @@ 4 R u0 {1,S} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -4709,9 +4709,9 @@ H298 = (95.34,'kcal/mol'), S298 = (1.18,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", + shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = -u""" +""" """, ) @@ -4727,9 +4727,9 @@ 4 H u0 {1,S} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -4750,9 +4750,9 @@ H298 = (92.87,'kcal/mol'), S298 = (1.91,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", + shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = -u""" +""" """, ) @@ -4773,9 +4773,9 @@ H298 = (83.48,'kcal/mol'), S298 = (-0.16,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", + shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = -u""" +""" """, ) @@ -4796,9 +4796,9 @@ H298 = (84.88,'kcal/mol'), S298 = (-0.98,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", + shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = -u""" +""" """, ) @@ -4820,9 +4820,9 @@ H298 = (81.92,'kcal/mol'), S298 = (0.66,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", + shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = -u""" +""" """, ) @@ -4844,9 +4844,9 @@ H298 = (71.51,'kcal/mol'), S298 = (-3.81,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", + shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = -u""" +""" """, ) @@ -4862,9 +4862,9 @@ 4 S2s u0 {1,S} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -4885,9 +4885,9 @@ H298 = (92.32,'kcal/mol'), S298 = (3.87,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", + shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = -u""" +""" """, ) @@ -4908,9 +4908,9 @@ H298 = (81.17,'kcal/mol'), S298 = (3.05,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", + shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = -u""" +""" """, ) @@ -4931,9 +4931,9 @@ H298 = (84.1,'kcal/mol'), S298 = (0.96,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", + shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = -u""" +""" """, ) @@ -4955,9 +4955,9 @@ H298 = (80.07,'kcal/mol'), S298 = (2.53,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", + shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = -u""" +""" """, ) @@ -4979,9 +4979,9 @@ H298 = (69.17,'kcal/mol'), S298 = (-1.97,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", + shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = -u""" +""" """, ) @@ -4997,9 +4997,9 @@ 4 R u0 {1,S} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -5020,9 +5020,9 @@ H298 = (90.16,'kcal/mol'), S298 = (1.31,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", + shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = -u""" +""" """, ) @@ -5038,9 +5038,9 @@ 4 S2s u0 {1,S} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -5061,9 +5061,9 @@ H298 = (89.98,'kcal/mol'), S298 = (5.5,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", + shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = -u""" +""" """, ) @@ -5079,9 +5079,9 @@ 4 S2s u0 {1,S} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -5097,9 +5097,9 @@ 4 S2s u0 {1,S} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -5116,9 +5116,9 @@ 5 C u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -5135,9 +5135,9 @@ 5 S2d u0 {2,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -5153,9 +5153,9 @@ 4 S2s u0 {1,S} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -5170,10 +5170,10 @@ 3 O2s u0 {1,S} 4 S2s u0 {1,S} """, - thermo = u'CCsJOHSH', - shortDesc = u"""""", + thermo = 'CCsJOHSH', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -5196,9 +5196,9 @@ H298 = (92.6,'kcal/mol'), S298 = (1.67,'cal/(mol*K)'), ), - shortDesc = u"""CAC CBS-QB3 1d-hr""", + shortDesc = """CAC CBS-QB3 1d-hr""", longDesc = -u""" +""" """, ) @@ -5213,10 +5213,10 @@ 3 H u0 {1,S} 4 H u0 {1,S} """, - thermo = u'CCsJN', - shortDesc = u"""""", + thermo = 'CCsJN', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -5237,9 +5237,9 @@ H298 = (92.1,'kcal/mol'), S298 = (2.5,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -5254,10 +5254,10 @@ 3 C u0 {1,S} 4 C u0 {1,S} """, - thermo = u'CCsJN', - shortDesc = u"""""", + thermo = 'CCsJN', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -5278,9 +5278,9 @@ H298 = (408.4,'kJ/mol'), S298 = (15.1,'J/(mol*K)'), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -5294,10 +5294,10 @@ """ 1 * [Cd,CO] u1 """, - thermo = u'Cds_P', - shortDesc = u"""""", + thermo = 'Cds_P', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -5310,10 +5310,10 @@ 1 * CO u1 {2,D} 2 O2d u0 {1,D} """, - thermo = u'CCJ=O', - shortDesc = u"""""", + thermo = 'CCJ=O', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -5333,9 +5333,9 @@ H298 = (88.45,'kcal/mol'), S298 = (-0.01,'cal/(mol*K)'), ), - shortDesc = u"""Calculated in relation to formaldehyde from NIST values""", + shortDesc = """Calculated in relation to formaldehyde from NIST values""", longDesc = -u""" +""" """, ) @@ -5349,10 +5349,10 @@ 2 O2d u0 {1,D} 3 C u0 {1,S} """, - thermo = u'CsCJ=O', - shortDesc = u"""""", + thermo = 'CsCJ=O', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -5372,9 +5372,9 @@ H298 = (89,'kcal/mol'), S298 = (1.12,'cal/(mol*K)'), ), - shortDesc = u"""CHEN & BOZZELLI #""", + shortDesc = """CHEN & BOZZELLI #""", longDesc = -u""" +""" """, ) @@ -5396,9 +5396,9 @@ H298 = (376.2,'kJ/mol'), S298 = (6.7,'J/(mol*K)'), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -5423,9 +5423,9 @@ H298 = (373.3,'kJ/mol'), S298 = (7.5,'J/(mol*K)'), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -5451,9 +5451,9 @@ H298 = (375.2,'kJ/mol'), S298 = (10.4,'J/(mol*K)'), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -5480,9 +5480,9 @@ H298 = (373.6,'kJ/mol'), S298 = (1.2,'J/(mol*K)'), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -5508,9 +5508,9 @@ H298 = (371.9,'kJ/mol'), S298 = (10.6,'J/(mol*K)'), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -5535,9 +5535,9 @@ H298 = (374.9,'kJ/mol'), S298 = (6.8,'J/(mol*K)'), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -5563,9 +5563,9 @@ H298 = (375.3,'kJ/mol'), S298 = (8.7,'J/(mol*K)'), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -5588,9 +5588,9 @@ H298 = (379.9,'kJ/mol'), S298 = (7.2,'J/(mol*K)'), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -5613,9 +5613,9 @@ H298 = (378,'kJ/mol'), S298 = (8.3,'J/(mol*K)'), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -5639,9 +5639,9 @@ H298 = (379.4,'kJ/mol'), S298 = (0.8,'J/(mol*K)'), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -5666,9 +5666,9 @@ H298 = (330.2,'kJ/mol'), S298 = (-19.6,'J/(mol*K)'), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -5692,9 +5692,9 @@ H298 = (381.7,'kJ/mol'), S298 = (6.7,'J/(mol*K)'), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -5718,9 +5718,9 @@ H298 = (376.2,'kJ/mol'), S298 = (4.6,'J/(mol*K)'), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -5736,10 +5736,10 @@ 2 O2d u0 {1,D} 3 O2s u0 {1,S} """, - thermo = u'(O)CJOC', - shortDesc = u"""""", + thermo = '(O)CJOC', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -5760,9 +5760,9 @@ H298 = (100.75,'kcal/mol'), S298 = (0.78,'cal/(mol*K)'), ), - shortDesc = u"""SUMATHI & GREEN #""", + shortDesc = """SUMATHI & GREEN #""", longDesc = -u""" +""" """, ) @@ -5783,9 +5783,9 @@ H298 = (415.2,'kJ/mol'), S298 = (-4.3,'J/(mol*K)'), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -5811,9 +5811,9 @@ H298 = (100.1,'kcal/mol'), S298 = (0.72,'cal/(mol*K)'), ), - shortDesc = u"""SUMATHI & GREEN""", + shortDesc = """SUMATHI & GREEN""", longDesc = -u""" +""" """, ) @@ -5837,9 +5837,9 @@ H298 = (99.49,'kcal/mol'), S298 = (0.55,'cal/(mol*K)'), ), - shortDesc = u"""SUMATHI & GREEN (values from (O)CJOCH2CH3)""", + shortDesc = """SUMATHI & GREEN (values from (O)CJOCH2CH3)""", longDesc = -u""" +""" """, ) @@ -5863,9 +5863,9 @@ H298 = (98.99,'kcal/mol'), S298 = (0.82,'cal/(mol*K)'), ), - shortDesc = u"""SUMATHI & GREEN (values from (O)CJOCH(CH3)2)""", + shortDesc = """SUMATHI & GREEN (values from (O)CJOCH(CH3)2)""", longDesc = -u""" +""" """, ) @@ -5889,9 +5889,9 @@ H298 = (97.98,'kcal/mol'), S298 = (0.76,'cal/(mol*K)'), ), - shortDesc = u"""SUMATHI & GREEN (values from (O)CJOC(CH3)3)""", + shortDesc = """SUMATHI & GREEN (values from (O)CJOC(CH3)3)""", longDesc = -u""" +""" """, ) @@ -5911,9 +5911,9 @@ H298 = (111.2,'kcal/mol'), S298 = (1.39,'cal/(mol*K)'), ), - shortDesc = u"""LAY et al. CHEN & BOZZELLI #""", + shortDesc = """LAY et al. CHEN & BOZZELLI #""", longDesc = -u""" +""" """, ) @@ -5934,9 +5934,9 @@ H298 = (89,'kcal/mol'), S298 = (1.29,'cal/(mol*K)'), ), - shortDesc = u"""LAY et al.""", + shortDesc = """LAY et al.""", longDesc = -u""" +""" """, ) @@ -5956,9 +5956,9 @@ H298 = (109,'kcal/mol'), S298 = (1.81,'cal/(mol*K)'), ), - shortDesc = u"""LAY et al. CHEN & BOZZELLI #""", + shortDesc = """LAY et al. CHEN & BOZZELLI #""", longDesc = -u""" +""" """, ) @@ -5978,9 +5978,9 @@ H298 = (99.8,'kcal/mol'), S298 = (0.71,'cal/(mol*K)'), ), - shortDesc = u"""LAY et al.""", + shortDesc = """LAY et al.""", longDesc = -u""" +""" """, ) @@ -6001,9 +6001,9 @@ H298 = (104.6,'kcal/mol'), S298 = (1.81,'cal/(mol*K)'), ), - shortDesc = u"""Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from Cds_S""", + shortDesc = """Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from Cds_S""", longDesc = -u""" +""" """, ) @@ -6026,9 +6026,9 @@ H298 = (102.9,'kcal/mol'), S298 = (1.81,'cal/(mol*K)'), ), - shortDesc = u"""Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from Cds_S""", + shortDesc = """Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from Cds_S""", longDesc = -u""" +""" """, ) @@ -6050,9 +6050,9 @@ H298 = (116.2,'kcal/mol'), S298 = (1.81,'cal/(mol*K)'), ), - shortDesc = u"""Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from Cds_S""", + shortDesc = """Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from Cds_S""", longDesc = -u""" +""" """, ) @@ -6072,9 +6072,9 @@ H298 = (106.7,'kcal/mol'), S298 = (1.81,'cal/(mol*K)'), ), - shortDesc = u"""Fattahi, A.; McCarthy, R. E.; Ahmad, M. R.; Kass, S. R., "Why Does Cyclopropene Have the Acidity of an Acetylene but the Bond Energy of Methane?," J. Am. Chem. Soc. 2003, 125, 11746-11750, DOI: 10.1021/ja035725s. S, Cp copied from Cds_S""", + shortDesc = """Fattahi, A.; McCarthy, R. E.; Ahmad, M. R.; Kass, S. R., "Why Does Cyclopropene Have the Acidity of an Acetylene but the Bond Energy of Methane?," J. Am. Chem. Soc. 2003, 125, 11746-11750, DOI: 10.1021/ja035725s. S, Cp copied from Cds_S""", longDesc = -u""" +""" """, ) @@ -6095,9 +6095,9 @@ H298 = (112.5,'kcal/mol'), S298 = (1.81,'cal/(mol*K)'), ), - shortDesc = u"""Tian, Z.; Fattahi, A.; Lis, L.; Kass, S. R., "Cycloalkane and Cycloalkene C-H Bond Dissociation Energies," J. Am. Chem. Soc. 2006, 128, 17087-17092, DOI: 10.1021/ja065348u S, Cp copied from Cds_S""", + shortDesc = """Tian, Z.; Fattahi, A.; Lis, L.; Kass, S. R., "Cycloalkane and Cycloalkene C-H Bond Dissociation Energies," J. Am. Chem. Soc. 2006, 128, 17087-17092, DOI: 10.1021/ja065348u S, Cp copied from Cds_S""", longDesc = -u""" +""" """, ) @@ -6119,9 +6119,9 @@ H298 = (109.8,'kcal/mol'), S298 = (1.81,'cal/(mol*K)'), ), - shortDesc = u"""Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from Cds_S""", + shortDesc = """Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from Cds_S""", longDesc = -u""" +""" """, ) @@ -6144,9 +6144,9 @@ H298 = (108.6,'kcal/mol'), S298 = (1.81,'cal/(mol*K)'), ), - shortDesc = u"""Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from Cds_S""", + shortDesc = """Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from Cds_S""", longDesc = -u""" +""" """, ) @@ -6169,9 +6169,9 @@ H298 = (111.6,'kcal/mol'), S298 = (1.81,'cal/(mol*K)'), ), - shortDesc = u"""Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from Cds_S""", + shortDesc = """Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from Cds_S""", longDesc = -u""" +""" """, ) @@ -6193,9 +6193,9 @@ H298 = (113.7,'kcal/mol'), S298 = (1.81,'cal/(mol*K)'), ), - shortDesc = u"""Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from Cds_S""", + shortDesc = """Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from Cds_S""", longDesc = -u""" +""" """, ) @@ -6218,9 +6218,9 @@ H298 = (115.9,'kcal/mol'), S298 = (1.81,'cal/(mol*K)'), ), - shortDesc = u"""Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from Cds_S""", + shortDesc = """Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from Cds_S""", longDesc = -u""" +""" """, ) @@ -6242,9 +6242,9 @@ H298 = (116.9,'kcal/mol'), S298 = (1.81,'cal/(mol*K)'), ), - shortDesc = u"""Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from Cds_S""", + shortDesc = """Homolytic C-H and N-H bond dissociation energies of strained organic compounds Feng et al. 2004S, Cp copied from Cds_S""", longDesc = -u""" +""" """, ) @@ -6265,9 +6265,9 @@ H298 = (462.3,'kJ/mol'), S298 = (9.6,'J/(mol*K)'), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -6291,9 +6291,9 @@ H298 = (420.2,'kJ/mol'), S298 = (-2.3,'J/(mol*K)'), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -6318,9 +6318,9 @@ H298 = (424,'kJ/mol'), S298 = (1.7,'J/(mol*K)'), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -6345,9 +6345,9 @@ H298 = (404,'kJ/mol'), S298 = (5.6,'J/(mol*K)'), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -6369,9 +6369,9 @@ H298 = (104.73,'kcal/mol'), S298 = (0.37,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", + shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = -u""" +""" """, ) @@ -6391,9 +6391,9 @@ H298 = (457.4,'kJ/mol'), S298 = (26.7,'J/(mol*K)'), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -6408,10 +6408,10 @@ 1 * Ct u1 {2,T} 2 Ct u0 {1,T} """, - thermo = u'Acetyl', - shortDesc = u"""""", + thermo = 'Acetyl', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -6431,9 +6431,9 @@ H298 = (132.7,'kcal/mol'), S298 = (2.11,'cal/(mol*K)'), ), - shortDesc = u"""LAY et al.""", + shortDesc = """LAY et al.""", longDesc = -u""" +""" """, ) @@ -6453,9 +6453,9 @@ H298 = (113,'kcal/mol'), S298 = (1.48,'cal/(mol*K)'), ), - shortDesc = u"""BDE from TSANG, S and Cp from THERM""", + shortDesc = """BDE from TSANG, S and Cp from THERM""", longDesc = -u""" +""" """, ) @@ -6469,9 +6469,9 @@ 2 S2d u0 {1,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -6486,9 +6486,9 @@ 3 S2d u0 {1,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -6508,9 +6508,9 @@ H298 = (92.39,'kcal/mol'), S298 = (-0.14,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", + shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = -u""" +""" """, ) @@ -6525,9 +6525,9 @@ 3 S2d u0 {1,D} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -6547,9 +6547,9 @@ H298 = (77.87,'kcal/mol'), S298 = (0.48,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2009""", + shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2009""", longDesc = -u""" +""" """, ) @@ -6569,9 +6569,9 @@ H298 = (91.94,'kcal/mol'), S298 = (0.65,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", + shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = -u""" +""" """, ) @@ -6583,10 +6583,10 @@ """ 1 * O u1 """, - thermo = u'COJ', - shortDesc = u"""""", + thermo = 'COJ', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -6605,9 +6605,9 @@ H298 = (119.22,'kcal/mol'), S298 = (-2.6,'cal/(mol*K)'), ), - shortDesc = u"""Calculated from NIST values for H2O, OH and H""", + shortDesc = """Calculated from NIST values for H2O, OH and H""", longDesc = -u""" +""" """, ) @@ -6620,10 +6620,10 @@ 1 * O2s u1 {2,S} 2 C u0 {1,S} """, - thermo = u'CsOJ', - shortDesc = u"""""", + thermo = 'CsOJ', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -6642,9 +6642,9 @@ H298 = (104.06,'kcal/mol'), S298 = (-1.46,'cal/(mol*K)'), ), - shortDesc = u"""CHEN & BOZZELLI(ROJ)""", + shortDesc = """CHEN & BOZZELLI(ROJ)""", longDesc = -u""" +""" """, ) @@ -6666,9 +6666,9 @@ H298 = (104.27,'kcal/mol'), S298 = (0.51,'cal/(mol*K)'), ), - shortDesc = u"""Enthalpy HBI calculated from NIST values, entropy and Cp from B3LYP/6-31G* for CH3OH, CH3O and H""", + shortDesc = """Enthalpy HBI calculated from NIST values, entropy and Cp from B3LYP/6-31G* for CH3OH, CH3O and H""", longDesc = -u""" +""" """, ) @@ -6689,9 +6689,9 @@ H298 = (447.6,'kJ/mol'), S298 = (-6.8,'J/(mol*K)'), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -6715,9 +6715,9 @@ H298 = (446.1,'kJ/mol'), S298 = (-4.6,'J/(mol*K)'), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -6742,9 +6742,9 @@ H298 = (445.9,'kJ/mol'), S298 = (2.7,'J/(mol*K)'), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -6770,9 +6770,9 @@ H298 = (462.1,'kJ/mol'), S298 = (10.4,'J/(mol*K)'), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -6797,9 +6797,9 @@ H298 = (459.1,'kJ/mol'), S298 = (16.3,'J/(mol*K)'), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -6823,9 +6823,9 @@ H298 = (449,'kJ/mol'), S298 = (8,'J/(mol*K)'), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -6850,9 +6850,9 @@ H298 = (450.7,'kJ/mol'), S298 = (8.5,'J/(mol*K)'), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -6867,10 +6867,10 @@ 1 * O2s u1 {2,S} 2 [Cd,CO] u0 {1,S} """, - thermo = u'RC=COJ', - shortDesc = u"""""", + thermo = 'RC=COJ', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -6889,9 +6889,9 @@ H298 = (88,'kcal/mol'), S298 = (-1.11,'cal/(mol*K)'), ), - shortDesc = u"""CHEN & BOZZELLI""", + shortDesc = """CHEN & BOZZELLI""", longDesc = -u""" +""" """, ) @@ -6911,9 +6911,9 @@ H298 = (358.1,'kJ/mol'), S298 = (3.3,'J/(mol*K)'), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -6936,9 +6936,9 @@ H298 = (354.8,'kJ/mol'), S298 = (7.4,'J/(mol*K)'), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -6960,9 +6960,9 @@ H298 = (104,'kcal/mol'), S298 = (0.79,'cal/(mol*K)'), ), - shortDesc = u"""CHEN & BOZZELLI""", + shortDesc = """CHEN & BOZZELLI""", longDesc = -u""" +""" """, ) @@ -6983,9 +6983,9 @@ H298 = (460.9,'kJ/mol'), S298 = (6,'J/(mol*K)'), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -7009,9 +7009,9 @@ H298 = (479.5,'kJ/mol'), S298 = (16,'J/(mol*K)'), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -7026,10 +7026,10 @@ 1 * O2s u1 {2,S} 2 Cb u0 {1,S} """, - thermo = u'RC=COJ', - shortDesc = u"""""", + thermo = 'RC=COJ', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -7049,9 +7049,9 @@ H298 = (442.9,'kJ/mol'), S298 = (3.8,'J/(mol*K)'), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -7074,9 +7074,9 @@ H298 = (461,'kJ/mol'), S298 = (2.6,'J/(mol*K)'), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -7098,9 +7098,9 @@ H298 = (444.4,'kJ/mol'), S298 = (0.8,'J/(mol*K)'), ), - shortDesc = u"""\Derived from CBS-QB3 calculation with 1DHR treatment""", + shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", longDesc = -u""" +""" Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, DOI: 10.1002/chem.201301381 @@ -7115,10 +7115,10 @@ 1 * O2s u1 {2,S} 2 O2s u0 {1,S} """, - thermo = u'ROOJ', - shortDesc = u"""""", + thermo = 'ROOJ', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -7138,9 +7138,9 @@ H298 = (88.2,'kcal/mol'), S298 = (0.22,'cal/(mol*K)'), ), - shortDesc = u"""CHEN & BOZZELLI""", + shortDesc = """CHEN & BOZZELLI""", longDesc = -u""" +""" """, ) @@ -7161,9 +7161,9 @@ H298 = (98.33,'kcal/mol'), S298 = (0.22,'cal/(mol*K)'), ), - shortDesc = u"""HBI for enthalpy from CHEN & BOZZELLI. Cp and S values taken from ROOJ""", + shortDesc = """HBI for enthalpy from CHEN & BOZZELLI. Cp and S values taken from ROOJ""", longDesc = -u""" +""" """, ) @@ -7186,9 +7186,9 @@ H298 = (85.3,'kcal/mol'), S298 = (0.22,'cal/(mol*K)'), ), - shortDesc = u"""CHEN & BOZZELLI""", + shortDesc = """CHEN & BOZZELLI""", longDesc = -u""" +""" """, ) @@ -7208,9 +7208,9 @@ H298 = (85.13,'kcal/mol'), S298 = (-0.92,'cal/(mol*K)'), ), - shortDesc = u"""Calculated from NIST values for H2O2, O2H and H""", + shortDesc = """Calculated from NIST values for H2O2, O2H and H""", longDesc = -u""" +""" """, ) @@ -7222,10 +7222,10 @@ """ 1 * Si u1 """, - thermo = u'CJ', - shortDesc = u"""""", + thermo = 'CJ', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -7237,10 +7237,10 @@ """ 1 * S2s u1 """, - thermo = u'OJ', - shortDesc = u"""""", + thermo = 'OJ', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -7259,9 +7259,9 @@ H298 = (91.82,'kcal/mol'), S298 = (-4.62,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", + shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = -u""" +""" """, ) @@ -7275,9 +7275,9 @@ 2 C u0 {1,S} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -7296,9 +7296,9 @@ H298 = (86.98,'kcal/mol'), S298 = (-2.77,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", + shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = -u""" +""" """, ) @@ -7317,9 +7317,9 @@ H298 = (77.56,'kcal/mol'), S298 = (-4.6,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", + shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = -u""" +""" """, ) @@ -7338,9 +7338,9 @@ H298 = (81.36,'kcal/mol'), S298 = (-3.66,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", + shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = -u""" +""" """, ) @@ -7360,9 +7360,9 @@ H298 = (79.29,'kcal/mol'), S298 = (-1.79,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", + shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = -u""" +""" """, ) @@ -7382,9 +7382,9 @@ H298 = (80.07,'kcal/mol'), S298 = (-0.7,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", + shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = -u""" +""" """, ) @@ -7404,9 +7404,9 @@ H298 = (89.6,'kcal/mol'), S298 = (-0.42,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 CAC""", + shortDesc = """CBS-QB3 CAC""", longDesc = -u""" +""" """, ) @@ -7420,9 +7420,9 @@ 2 S2s u0 {1,S} """, thermo = None, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -7442,9 +7442,9 @@ H298 = (73.97,'kcal/mol'), S298 = (-2.53,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", + shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = -u""" +""" """, ) @@ -7464,9 +7464,9 @@ H298 = (71.05,'kcal/mol'), S298 = (-1.7,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", + shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = -u""" +""" """, ) @@ -7486,9 +7486,9 @@ H298 = (72.74,'kcal/mol'), S298 = (0.6,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", + shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", longDesc = -u""" +""" """, ) @@ -7500,10 +7500,10 @@ """ 1 * R!H u2 """, - thermo = u'CJ2_triplet', - shortDesc = u"""""", + thermo = 'CJ2_triplet', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -7515,10 +7515,10 @@ """ 1 * C u2 """, - thermo = u'CsJ2_triplet', - shortDesc = u"""""", + thermo = 'CsJ2_triplet', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -7530,10 +7530,10 @@ """ 1 * Cs u2 """, - thermo = u'CH2_triplet', - shortDesc = u"""""", + thermo = 'CH2_triplet', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -7553,9 +7553,9 @@ H298 = (214.44,'kcal/mol'), S298 = (-1.73,'cal/(mol*K)'), ), - shortDesc = u"""Calculated for methylene in relation to methane from NIST values""", + shortDesc = """Calculated for methylene in relation to methane from NIST values""", longDesc = -u""" +""" """, ) @@ -7569,10 +7569,10 @@ 2 C u0 {1,S} 3 H u0 {1,S} """, - thermo = u'CsCsJ2_triplet', - shortDesc = u"""""", + thermo = 'CsCsJ2_triplet', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -7586,10 +7586,10 @@ 2 Cs u0 {1,S} 3 H u0 {1,S} """, - thermo = u'CCJ2_triplet', - shortDesc = u"""""", + thermo = 'CCJ2_triplet', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -7612,9 +7612,9 @@ H298 = (211.3,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""BDE and Cp calculated from data in KIM et al.""", + shortDesc = """BDE and Cp calculated from data in KIM et al.""", longDesc = -u""" +""" """, ) @@ -7634,9 +7634,9 @@ H298 = (195,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""BDE from PUTSMA et al.""", + shortDesc = """BDE from PUTSMA et al.""", longDesc = -u""" +""" """, ) @@ -7656,9 +7656,9 @@ H298 = (192.8,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""BDE from PUTSMA et al.""", + shortDesc = """BDE from PUTSMA et al.""", longDesc = -u""" +""" """, ) @@ -7672,10 +7672,10 @@ 2 C u0 {1,S} 3 C u0 {1,S} """, - thermo = u'CsJ2_P_triplet', - shortDesc = u"""""", + thermo = 'CsJ2_P_triplet', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -7687,10 +7687,10 @@ """ 1 * [Cd,CO] u2 """, - thermo = u'CCdJ2_triplet', - shortDesc = u"""""", + thermo = 'CCdJ2_triplet', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -7703,10 +7703,10 @@ 1 * Cd u2 {2,D} 2 C u0 {1,D} """, - thermo = u'CCdJ2_singlet', - shortDesc = u"""""", + thermo = 'CCdJ2_singlet', + shortDesc = """""", longDesc = -u""" +""" Is this pointing toward the singlet a good idea? -nyee """, ) @@ -7725,9 +7725,9 @@ H298 = (238.75,'kcal/mol'), S298 = (-3.31,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2009""", + shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2009""", longDesc = -u""" +""" """, ) @@ -7745,9 +7745,9 @@ H298 = (221.55,'kcal/mol'), S298 = (-8.02,'cal/(mol*K)'), ), - shortDesc = u"""Calculated for atomic oxygen in relation to water from NIST values""", + shortDesc = """Calculated for atomic oxygen in relation to water from NIST values""", longDesc = -u""" +""" """, ) @@ -7759,10 +7759,10 @@ """ 1 * Si u2 """, - thermo = u'CJ2_triplet', - shortDesc = u"""""", + thermo = 'CJ2_triplet', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -7780,9 +7780,9 @@ H298 = (176.42,'kcal/mol'), S298 = (-12.02,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2009""", + shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2009""", longDesc = -u""" +""" """, ) @@ -7791,10 +7791,10 @@ index = 3000, label = "RJ2_singlet", group = "OR{CJ2_singlet, Oa_singlet, SiJ2_singlet, SJ2_singlet, NJ2_singlet, CO}", - thermo = u'CJ2_singlet', - shortDesc = u"""""", + thermo = 'CJ2_singlet', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -7806,10 +7806,10 @@ """ 1 * C u0 p1 """, - thermo = u'CH2_singlet', - shortDesc = u"""""", + thermo = 'CH2_singlet', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -7821,10 +7821,10 @@ """ 1 * C2s u0 p1 """, - thermo = u'CH2_singlet', - shortDesc = u"""""", + thermo = 'CH2_singlet', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -7844,9 +7844,9 @@ H298 = (223.7,'kcal/mol'), S298 = (-1.73,'cal/(mol*K)'), ), - shortDesc = u"""BDE JANOSCHEK & ROSSI. S and Cp from CH2_t.""", + shortDesc = """BDE JANOSCHEK & ROSSI. S and Cp from CH2_t.""", longDesc = -u""" +""" """, ) @@ -7860,10 +7860,10 @@ 2 C u0 {1,S} 3 H u0 {1,S} """, - thermo = u'CsCsJ2_singlet', - shortDesc = u"""""", + thermo = 'CsCsJ2_singlet', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -7877,10 +7877,10 @@ 2 Cs u0 {1,S} 3 H u0 {1,S} """, - thermo = u'CCJ2_singlet', - shortDesc = u"""""", + thermo = 'CCJ2_singlet', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -7897,10 +7897,10 @@ 5 H u0 {2,S} 6 H u0 {2,S} """, - thermo = u'CCJ2_t', - shortDesc = u"""""", + thermo = 'CCJ2_t', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -7920,9 +7920,9 @@ H298 = (205.8,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""BDE from NGUYEN et al.""", + shortDesc = """BDE from NGUYEN et al.""", longDesc = -u""" +""" """, ) @@ -7936,10 +7936,10 @@ 2 Cd u0 {1,S} 3 H u0 {1,S} """, - thermo = u'AllylJ2_triplet', - shortDesc = u"""""", + thermo = 'AllylJ2_triplet', + shortDesc = """""", longDesc = -u""" +""" This is pointing towards the triplet, which is probably not that similar -nyee """, ) @@ -7953,10 +7953,10 @@ 2 C u0 {1,S} 3 C u0 {1,S} """, - thermo = u'CH2_singlet', - shortDesc = u"""""", + thermo = 'CH2_singlet', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -7969,10 +7969,10 @@ 1 * C2d u0 p1 {2,D} 2 R!H u0 px {1,D} """, - thermo = u'CCdJ2_singlet', - shortDesc = u"""""", + thermo = 'CCdJ2_singlet', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -7991,9 +7991,9 @@ H298 = (190.7,'kcal/mol'), S298 = (0,'cal/(mol*K)'), ), - shortDesc = u"""BDE from ERWIN et al.""", + shortDesc = """BDE from ERWIN et al.""", longDesc = -u""" +""" """, ) @@ -8012,9 +8012,9 @@ H298 = (103.73,'kcal/mol'), S298 = (-6.47,'cal/(mol*K)'), ), - shortDesc = u"""Value for carbon monoxide calculated in relation to formaldehyde from NIST values""", + shortDesc = """Value for carbon monoxide calculated in relation to formaldehyde from NIST values""", longDesc = -u""" +""" """, ) @@ -8033,9 +8033,9 @@ H298 = (143.53,'kcal/mol'), S298 = (-6.23,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 GA 1D-HR Aaron Vandeputte 2009""", + shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2009""", longDesc = -u""" +""" """, ) @@ -8053,9 +8053,9 @@ H298 = (266.9,'kcal/mol'), S298 = (-8.02,'cal/(mol*K)'), ), - shortDesc = u"""BDE from SCHALLEY et al. S and Cp values taken from Oa_t""", + shortDesc = """BDE from SCHALLEY et al. S and Cp values taken from Oa_t""", longDesc = -u""" +""" """, ) @@ -8067,10 +8067,10 @@ """ 1 * Si u0 p1 """, - thermo = u'CJ2_singlet', - shortDesc = u"""""", + thermo = 'CJ2_singlet', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -8082,10 +8082,10 @@ """ 1 * S u0 p3 """, - thermo = u'SJ2_triplet', - shortDesc = u"""""", + thermo = 'SJ2_triplet', + shortDesc = """""", longDesc = -u""" +""" This probably should be run as I doubt it's that close to the triplet. -nyee """, ) @@ -8097,10 +8097,10 @@ """ 1 * N u0 """, - thermo = u'CH2_singlet', - shortDesc = u"""""", + thermo = 'CH2_singlet', + shortDesc = """""", longDesc = -u""" +""" This probably should be run as I doubt it's that close to the carbon -nyee """, ) @@ -8112,10 +8112,10 @@ """ 1 * R!H u3 """, - thermo = u'CJ3', - shortDesc = u"""""", + thermo = 'CJ3', + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -8133,9 +8133,9 @@ H298 = (316.19,'kcal/mol'), S298 = (-5.7,'cal/(mol*K)'), ), - shortDesc = u"""Calculated for methylidyene in relation to methane from NIST values""", + shortDesc = """Calculated for methylidyene in relation to methane from NIST values""", longDesc = -u""" +""" """, ) @@ -8147,10 +8147,10 @@ """ 1 * Sis u3 """, - thermo = u'CJ3', - shortDesc = u"""""", + thermo = 'CJ3', + shortDesc = """""", longDesc = -u""" +""" """, ) diff --git a/rmgpy/test_data/testing_database/thermo/groups/ring.py b/rmgpy/test_data/testing_database/thermo/groups/ring.py index ce42e7b1fc6..dabdff1c823 100644 --- a/rmgpy/test_data/testing_database/thermo/groups/ring.py +++ b/rmgpy/test_data/testing_database/thermo/groups/ring.py @@ -2,8 +2,8 @@ # encoding: utf-8 name = "Ring Corrections" -shortDesc = u"" -longDesc = u""" +shortDesc = "" +longDesc = """ """ diff --git a/rmgpy/test_data/testing_database/thermo/libraries/primaryThermoLibrary.py b/rmgpy/test_data/testing_database/thermo/libraries/primaryThermoLibrary.py index ec73503e90a..960a57d74b7 100644 --- a/rmgpy/test_data/testing_database/thermo/libraries/primaryThermoLibrary.py +++ b/rmgpy/test_data/testing_database/thermo/libraries/primaryThermoLibrary.py @@ -2,8 +2,8 @@ # encoding: utf-8 name = "primaryThermoLibrary" -shortDesc = u"" -longDesc = u""" +shortDesc = "" +longDesc = """ """ entry( @@ -20,9 +20,9 @@ H298 = (0,'kcal/mol'), S298 = (31.233,'cal/(mol*K)','+|-',0.0007), ), - shortDesc = u"""library value for H2""", + shortDesc = """library value for H2""", longDesc = -u""" +""" """, ) @@ -41,9 +41,9 @@ H298 = (52.103,'kcal/mol','+|-',0.001), S298 = (27.419,'cal/(mol*K)','+|-',0.0005), ), - shortDesc = u"""library value for H radical""", + shortDesc = """library value for H radical""", longDesc = -u""" +""" """, ) @@ -63,9 +63,9 @@ H298 = (-0.0010244,'kcal/mol'), S298 = (49.0236,'cal/(mol*K)'), ), - shortDesc = u"""from GRI-Mech 3.0""", + shortDesc = """from GRI-Mech 3.0""", longDesc = -u""" +""" """, ) @@ -86,9 +86,9 @@ H298 = (-37.9,'kcal/mol'), S298 = (61.28,'cal/(mol*K)'), ), - shortDesc = u"""Mebel et al (2004) http:""", + shortDesc = """Mebel et al (2004) http:""", longDesc = -u""" +""" """, ) @@ -110,9 +110,9 @@ H298 = (-11.5,'kcal/mol'), S298 = (64.53,'cal/(mol*K)'), ), - shortDesc = u"""Mebel et al (2004) http:""", + shortDesc = """Mebel et al (2004) http:""", longDesc = -u""" +""" """, ) @@ -134,9 +134,9 @@ H298 = (28.7,'kcal/mol'), S298 = (67.06,'cal/(mol*K)'), ), - shortDesc = u"""Mebel et al (2004) http:""", + shortDesc = """Mebel et al (2004) http:""", longDesc = -u""" +""" """, ) @@ -159,9 +159,9 @@ H298 = (188.13,'kcal/mol'), S298 = (59.26,'cal/(mol*K)'), ), - shortDesc = u"""doi:10.1016/j.chemphys.2008.01.057 and doi:10.1021/jp003224c""", + shortDesc = """doi:10.1016/j.chemphys.2008.01.057 and doi:10.1021/jp003224c""", longDesc = -u""" +""" """, ) @@ -183,9 +183,9 @@ H298 = (169.8,'kcal/mol'), S298 = (57.47,'cal/(mol*K)'), ), - shortDesc = u"""doi:10.1016/j.chemphys.2008.01.057 and doi:10.1021/jp003224c""", + shortDesc = """doi:10.1016/j.chemphys.2008.01.057 and doi:10.1021/jp003224c""", longDesc = -u""" +""" """, ) @@ -206,9 +206,9 @@ H298 = (18.31,'kcal/mol'), S298 = (90.63,'cal/(mol*K)'), ), - shortDesc = u"""QCI""", + shortDesc = """QCI""", longDesc = -u""" +""" """, ) @@ -230,9 +230,9 @@ H298 = (5.6,'kcal/mol'), S298 = (61.18,'cal/(mol*K)'), ), - shortDesc = u"""QCI""", + shortDesc = """QCI""", longDesc = -u""" +""" """, ) @@ -254,9 +254,9 @@ H298 = (113.99,'kcal/mol'), S298 = (56.44,'cal/(mol*K)'), ), - shortDesc = u"""Burcat's recommended value for 16165-40-5: C3H2 CYCLOPROPENYLIDENE BI-RADICAL SINGLET on 3/25/2011 (MRH converted from NASA-7 to RMG format)""", + shortDesc = """Burcat's recommended value for 16165-40-5: C3H2 CYCLOPROPENYLIDENE BI-RADICAL SINGLET on 3/25/2011 (MRH converted from NASA-7 to RMG format)""", longDesc = -u""" +""" """, ) @@ -275,9 +275,9 @@ H298 = (47.12,'kcal/mol'), S298 = (53.78,'cal/(mol*K)'), ), - shortDesc = u"""CBS-QB3 value A.G. Vandeputte""", + shortDesc = """CBS-QB3 value A.G. Vandeputte""", longDesc = -u""" +""" """, ) @@ -297,9 +297,9 @@ H298 = (30.74,'kcal/mol'), S298 = (54.54,'cal/(mol*K)'), ), - shortDesc = u"""from Chase thermo database""", + shortDesc = """from Chase thermo database""", longDesc = -u""" +""" """, ) @@ -320,9 +320,9 @@ H298 = (71.7,'kcal/mol'), S298 = (56.37,'cal/(mol*K)'), ), - shortDesc = u"""NIST value + B3LYP/cbsb7 entropy and heat cap A.G. Vandeputte""", + shortDesc = """NIST value + B3LYP/cbsb7 entropy and heat cap A.G. Vandeputte""", longDesc = -u""" +""" """, ) @@ -342,9 +342,9 @@ Tmin = (200,'K'), Tmax = (6000,'K'), ), - shortDesc = u"""Burcat Thermo Data""", + shortDesc = """Burcat Thermo Data""", longDesc = -u""" +""" Ar HF298=0. REF=C.E. Moore 'Atomic Energy Levels' NSRDS-NBS 35 (1971) p.211 """, ) @@ -365,9 +365,9 @@ Tmin = (200,'K'), Tmax = (6000,'K'), ), - shortDesc = u"""Burcat Thermo Data""", + shortDesc = """Burcat Thermo Data""", longDesc = -u""" +""" N2 HF298= 0.0 KJ REF=TSIV Max Lst Sq Error Cp @ 6000 K 0.29% """, ) @@ -387,9 +387,9 @@ Tmin = (200,'K'), Tmax = (6000,'K'), ), - shortDesc = u"""Burcat Thermo Data""", + shortDesc = """Burcat Thermo Data""", longDesc = -u""" +""" McBride, Heimel, Ehlers & Gordon "Thermodynamic Properties to 6000 K", 1963. """, ) @@ -407,9 +407,9 @@ H298 = (200.397,'kcal/mol'), S298 = (33.393,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" H298: ATcT version 1.110 level of theory energy: CCSD(T)F12A/cc-pVQZ-F12//CCSD(T)/cc-pVQZ level of theory frequency: B3LYP/6-311++g(d,p)//B3LYP/6-311++g(d,p) @@ -430,9 +430,9 @@ H298 = (171.336,'kcal/mol'), S298 = (35.576,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" H298: ATcT version 1.110 level of theory energy: CCSD(T)F12A/cc-pVQZ-F12//CCSD(T)/cc-pVQZ level of theory frequency: B3LYP/6-311++g(d,p)//B3LYP/6-311++g(d,p) @@ -454,9 +454,9 @@ H298 = (102.541,'kcal/mol'), S298 = (45.197,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" H298: ATcT version 1.110 level of theory energy: CCSD(T)F12A/cc-pVQZ-F12//CCSD(T)/cc-pVQZ level of theory frequency: B3LYP/6-311++g(d,p)//B3LYP/6-311++g(d,p) @@ -479,9 +479,9 @@ H298 = (93.559,'kcal/mol'), S298 = (46.636,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" H298: ATcT version 1.110 level of theory energy: CCSD(T)F12A/cc-pVQZ-F12//CCSD(T)/cc-pVQZ level of theory frequency: B3LYP/6-311++g(d,p)//B3LYP/6-311++g(d,p) @@ -505,9 +505,9 @@ H298 = (-17.814,'kcal/mol'), S298 = (44.473,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" H298: ATcT version 1.110 level of theory energy: CCSD(T)F12A/cc-pVQZ-F12//CCSD(T)/cc-pVQZ level of theory frequency: B3LYP/6-311++g(d,p)//B3LYP/6-311++g(d,p) @@ -529,9 +529,9 @@ H298 = (85.753,'kcal/mol'), S298 = (43.265,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" H298: ATcT version 1.110 level of theory energy: CCSD(T)F12A/cc-pVQZ-F12//CCSD(T)/cc-pVQZ level of theory frequency: B3LYP/6-311++g(d,p)//B3LYP/6-311++g(d,p) @@ -554,9 +554,9 @@ H298 = (44.467,'kcal/mol'), S298 = (46.516,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" H298: ATcT version 1.110 level of theory energy: CCSD(T)F12A/cc-pVQZ-F12//CCSD(T)/cc-pVQZ level of theory frequency: B3LYP/6-311++g(d,p)//B3LYP/6-311++g(d,p) @@ -579,9 +579,9 @@ H298 = (-10.889,'kcal/mol'), S298 = (45.986,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" H298: ATcT version 1.110 level of theory energy: CCSD(T)F12A/cc-pVQZ-F12//CCSD(T)/cc-pVQZ level of theory frequency: B3LYP/6-311++g(d,p)//B3LYP/6-311++g(d,p) @@ -601,9 +601,9 @@ H298 = (104.81,'kcal/mol'), S298 = (34.25,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" H298: ATcT version 1.110 level of theory energy: CCSD(T)F12A/cc-pVQZ-F12//CCSD(T)/cc-pVQZ level of theory frequency: B3LYP/6-311++g(d,p)//B3LYP/6-311++g(d,p) @@ -624,9 +624,9 @@ H298 = (59.567,'kcal/mol'), S298 = (36.433,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" H298: ATcT version 1.110 level of theory energy: CCSD(T)F12A/cc-pVQZ-F12//CCSD(T)/cc-pVQZ level of theory frequency: B3LYP/6-311++g(d,p)//B3LYP/6-311++g(d,p) @@ -648,9 +648,9 @@ H298 = (8.863,'kcal/mol'), S298 = (43.958,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" H298: ATcT version 1.110 level of theory energy: CCSD(T)F12A/cc-pVQZ-F12//CCSD(T)/cc-pVQZ level of theory frequency: B3LYP/6-311++g(d,p)//B3LYP/6-311++g(d,p) @@ -672,9 +672,9 @@ H298 = (-57.797,'kcal/mol'), S298 = (45.084,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" H298: ATcT version 1.110 level of theory energy: CCSD(T)F12A/cc-pVQZ-F12//CCSD(T)/cc-pVQZ level of theory frequency: B3LYP/6-311++g(d,p)//B3LYP/6-311++g(d,p) @@ -697,9 +697,9 @@ Tmin = (200,'K'), Tmax = (6000,'K'), ), - shortDesc = u"""Burcat Thermo Data""", + shortDesc = """Burcat Thermo Data""", longDesc = -u""" +""" Burcat Thermo Data REFERENCE ELEMENT REF=Gurvich 1989 V1 py.1 p.177 HF298=0.00 kcal Max Lst @@ -723,9 +723,9 @@ Tmin = (200,'K'), Tmax = (6000,'K'), ), - shortDesc = u"""Burcat Thermo Data""", + shortDesc = """Burcat Thermo Data""", longDesc = -u""" +""" Burcat Thermo Data HF298=121.302+/-0.008 kJ HF0=119.633+/- 0.008 kJ REF=JANAF {HF298=121.302 @@ -749,9 +749,9 @@ Tmin = (200,'K'), Tmax = (6000,'K'), ), - shortDesc = u"""Burcat Thermo Data""", + shortDesc = """Burcat Thermo Data""", longDesc = -u""" +""" Burcat Thermo Data HYDROCHLORIC ACID CALCULATED FROM ORIGINAL TABLES REF=Gurvich 1989 @@ -775,9 +775,9 @@ Tmin = (200,'K'), Tmax = (6000,'K'), ), - shortDesc = u"""Burcat Thermo Data""", + shortDesc = """Burcat Thermo Data""", longDesc = -u""" +""" McBride, Heimel, Ehlers & Gordon, "Thermodynamic Properties to 6000 K", 1963. """, ) diff --git a/rmgpy/test_data/testing_database/transport/groups/nonring.py b/rmgpy/test_data/testing_database/transport/groups/nonring.py index f02598879d7..1fd587fb986 100644 --- a/rmgpy/test_data/testing_database/transport/groups/nonring.py +++ b/rmgpy/test_data/testing_database/transport/groups/nonring.py @@ -2,7 +2,7 @@ # encoding: utf-8 name = "" -shortDesc = u"" -longDesc = u""" +shortDesc = "" +longDesc = """ """ diff --git a/rmgpy/test_data/testing_database/transport/groups/ring.py b/rmgpy/test_data/testing_database/transport/groups/ring.py index d945a63fe7d..516010ea6c4 100644 --- a/rmgpy/test_data/testing_database/transport/groups/ring.py +++ b/rmgpy/test_data/testing_database/transport/groups/ring.py @@ -2,7 +2,7 @@ # encoding: utf-8 name = "" -shortDesc = u"" -longDesc = u""" +shortDesc = "" +longDesc = """ """ diff --git a/rmgpy/thermo/nasa.pyx b/rmgpy/thermo/nasa.pyx index 186b71edaf8..138fb9f7a55 100644 --- a/rmgpy/thermo/nasa.pyx +++ b/rmgpy/thermo/nasa.pyx @@ -220,7 +220,7 @@ cdef class NASA(HeatCapacityModel): def __init__(self, polynomials=None, Tmin=None, Tmax=None, E0=None, Cp0=None, CpInf=None, label='', comment=''): HeatCapacityModel.__init__(self, Tmin=Tmin, Tmax=Tmax, E0=E0, Cp0=Cp0, CpInf=CpInf, label=label, comment=comment) if isinstance(polynomials, dict): - self.polynomials = polynomials.values() + self.polynomials = list(polynomials.values()) else: self.polynomials = polynomials diff --git a/rmgpy/thermo/nasaTest.py b/rmgpy/thermo/nasaTest.py index ef820046361..7a2f138025a 100644 --- a/rmgpy/thermo/nasaTest.py +++ b/rmgpy/thermo/nasaTest.py @@ -217,8 +217,10 @@ def test_repr(self): Test that a NASA object can be reconstructed from its repr() output with no loss of information. """ - nasa = None - exec('nasa = {0!r}'.format(self.nasa)) + namespace = {} + exec('nasa = {0!r}'.format(self.nasa), globals(), namespace) + self.assertIn('nasa', namespace) + nasa = namespace['nasa'] self.assertEqual(len(self.nasa.poly1.coeffs), len(nasa.poly1.coeffs)) for coeff0, coeff in zip(self.nasa.poly1.coeffs, nasa.poly1.coeffs): self.assertAlmostEqual(coeff / coeff0, 1.0, 6) diff --git a/rmgpy/thermo/thermodataTest.py b/rmgpy/thermo/thermodataTest.py index 5b9ab2d48e4..4736f769fbc 100644 --- a/rmgpy/thermo/thermodataTest.py +++ b/rmgpy/thermo/thermodataTest.py @@ -231,8 +231,10 @@ def test_repr(self): Test that a ThermoData object can be successfully reconstructed from its repr() output with no loss of information. """ - thermodata = None - exec('thermodata = {0!r}'.format(self.thermodata)) + namespace = {} + exec('thermodata = {0!r}'.format(self.thermodata), globals(), namespace) + self.assertIn('thermodata', namespace) + thermodata = namespace['thermodata'] self.assertEqual(self.thermodata.Tdata.value.shape, thermodata.Tdata.value.shape) for T, T0 in zip(self.thermodata.Tdata.value, thermodata.Tdata.value): self.assertAlmostEqual(T, T0, 4) diff --git a/rmgpy/thermo/wilhoitTest.py b/rmgpy/thermo/wilhoitTest.py index d7c39966151..7535ff44b1c 100644 --- a/rmgpy/thermo/wilhoitTest.py +++ b/rmgpy/thermo/wilhoitTest.py @@ -254,8 +254,10 @@ def test_repr(self): Test that a Wilhoit object can be reconstructed from its repr() output with no loss of information. """ - wilhoit = None - exec('wilhoit = {0!r}'.format(self.wilhoit)) + namespace = {} + exec('wilhoit = {0!r}'.format(self.wilhoit), globals(), namespace) + self.assertIn('wilhoit', namespace) + wilhoit = namespace['wilhoit'] self.assertAlmostEqual(self.wilhoit.Cp0.value, wilhoit.Cp0.value, 4) self.assertEqual(self.wilhoit.Cp0.units, wilhoit.Cp0.units) self.assertAlmostEqual(self.wilhoit.CpInf.value, wilhoit.CpInf.value, 3) diff --git a/rmgpy/tools/fluxdiagram.py b/rmgpy/tools/fluxdiagram.py index 73daf77cd99..c86899d63a7 100644 --- a/rmgpy/tools/fluxdiagram.py +++ b/rmgpy/tools/fluxdiagram.py @@ -227,7 +227,7 @@ def generateFluxDiagram(reactionModel, times, concentrations, reactionRates, out graph.add_edge(edge) # Generate the coordinates for all of the nodes using the specified program - graph = pydot.graph_from_dot_data(graph.create_dot(prog=program))[0] + graph = pydot.graph_from_dot_data(graph.create_dot(prog=program).decode('utf-8'))[0] # Now iterate over the time points, setting the pen widths appropriately # This should preserve the coordinates of the nodes from frame to frame diff --git a/rmgpy/tools/plot.py b/rmgpy/tools/plot.py index bb958beb4e8..a212bb6d3e8 100644 --- a/rmgpy/tools/plot.py +++ b/rmgpy/tools/plot.py @@ -253,6 +253,8 @@ def plot(self, filename=''): else: fig.savefig(filename, bbox_inches='tight') + plt.close() + def barplot(self, filename='', idx=None): """ Plot a generic barplot using just the yVars. @@ -282,6 +284,7 @@ def barplot(self, filename='', idx=None): plt.axis('tight') fig.savefig(filename, bbox_inches='tight') + plt.close() def comparePlot(self, otherGenericPlot, filename='', title='', xlabel='', ylabel=''): """ @@ -351,6 +354,8 @@ def comparePlot(self, otherGenericPlot, filename='', title='', xlabel='', ylabel else: fig.savefig(filename, bbox_inches='tight') + plt.close() + class SimulationPlot(GenericPlot): """ diff --git a/rmgpy/tools/regression.py b/rmgpy/tools/regression.py index ceb0aa2f6eb..1ac6287f167 100644 --- a/rmgpy/tools/regression.py +++ b/rmgpy/tools/regression.py @@ -82,7 +82,7 @@ def readInputFile(path): } try: - exec f in global_context, local_context + exec(f.read(), global_context, local_context) except (NameError, TypeError, SyntaxError) as e: logging.error('The input file "{0}" was invalid:'.format(full_path)) logging.exception(e) diff --git a/rmgpy/transportDataTest.py b/rmgpy/transportDataTest.py index 820c02293b9..ca84cd9374d 100644 --- a/rmgpy/transportDataTest.py +++ b/rmgpy/transportDataTest.py @@ -141,8 +141,10 @@ def test_repr(self): """ Test that a TransportData object can be reconstructed from its repr() output with no loss of information """ - transport = None - exec('transport = {0!r}'.format(self.transport)) + namespace = {} + exec('transport = {0!r}'.format(self.transport), globals(), namespace) + self.assertIn('transport', namespace) + transport = namespace['transport'] self.assertAlmostEqual(self.transport.shapeIndex, transport.shapeIndex, 4) self.assertAlmostEqual(self.transport.epsilon.value_si, transport.epsilon.value_si, 4) self.assertAlmostEqual(self.transport.sigma.value_si, transport.sigma.value_si, 4) diff --git a/rmgpy/yml.py b/rmgpy/yml.py index 8cbc0b2b9d2..e0adddeea61 100644 --- a/rmgpy/yml.py +++ b/rmgpy/yml.py @@ -58,7 +58,8 @@ def convertChemkin2yml(chemkinPath, spcDictPath=None, output="chem.rms"): def writeyml(spcs, rxns, solvent=None, solventData=None, path="chem.yml"): D = getMechDict(spcs, rxns, solvent=solvent, solventData=solventData) - yaml.dump(D, stream=file(path, 'w')) + with open(path, 'w') as f: + yaml.dump(D, stream=f) def getMechDict(spcs, rxns, solvent='solvent', solventData=None): diff --git a/setup.py b/setup.py index 244e94476ed..930b179dda3 100644 --- a/setup.py +++ b/setup.py @@ -56,8 +56,8 @@ Options.annotate = True directives = { - # Set input language version to python 2 - 'language_level': 2, + # Set input language version to python 3 + 'language_level': 3, # Turn on profiling capacity for all Cython modules # 'profile': True, # Embed call signatures in cythonized files - enable when building documentation diff --git a/utilities.py b/utilities.py index d4be8a30c46..295e4c54138 100644 --- a/utilities.py +++ b/utilities.py @@ -45,35 +45,121 @@ def check_dependencies(): """ Checks for and locates major dependencies that RMG requires. """ - missing = install_rdkit = False - print('\nChecking vital dependencies...\n') print('{0:<15}{1:<15}{2}'.format('Package', 'Version', 'Location')) - # Check for symmetry + missing = { + 'lpsolve': _check_lpsolve(), + 'openbabel': _check_openbabel(), + 'pydqed': _check_pydqed(), + 'pyrdl': _check_pyrdl(), + 'rdkit': _check_rdkit(), + 'symmetry': _check_symmetry(), + } + + if any(missing.values()): + print(""" +There are missing dependencies as listed above. Please install them before proceeding. + +Using Anaconda, these dependencies can be individually installed from the RMG channel as follows: + + conda install -c rmg [package name] +{0} +You can alternatively update your environment and install all missing dependencies as follows: + + conda env update -f environment.yml + +Be sure to activate your conda environment (rmg_env by default) before installing or updating. +""".format(""" +RDKit should be installed from the RDKit channel instead: + + conda install -c rdkit rdkit +""" if missing['rdkit'] else '')) + else: + print(""" +Everything was found :) +""") + + +def _check_lpsolve(): + """Check for lpsolve""" + missing = False + try: - result = subprocess.check_output('symmetry -h', stderr=subprocess.STDOUT, shell=True) - except subprocess.CalledProcessError: - print('{0:<30}{1}'.format('symmetry', 'Not found. Please install in order to use QM.')) + import lpsolve55 + except ImportError: + print('{0:<30}{1}'.format('lpsolve55', + 'Not found. Necessary for generating Clar structures for aromatic species.')) missing = True else: - match = re.search(r'\$Revision: (\S*) \$', result.decode()) - version = match.group(1) - if platform.system() == 'Windows': - location = subprocess.check_output('where symmetry', shell=True) - else: - location = subprocess.check_output('which symmetry', shell=True) + location = lpsolve55.__file__ + print('{0:<30}{1}'.format('lpsolve55', location)) - print('{0:<15}{1:<15}{2}'.format('symmetry', version, location.strip().decode())) + return missing + + +def _check_openbabel(): + """Check for OpenBabel""" + missing = False + + try: + import openbabel + except ImportError: + print('{0:<30}{1}'.format('OpenBabel', + 'Not found. Necessary for SMILES/InChI functionality for nitrogen compounds.')) + missing = True + else: + version = openbabel.OBReleaseVersion() + location = openbabel.__file__ + print('{0:<15}{1:<15}{2}'.format('OpenBabel', version, location)) + + return missing + + +def _check_pydqed(): + """Check for pydqed""" + missing = False + + try: + import pydqed + except ImportError: + print('{0:<30}{1}'.format('pydqed', 'Not found. Necessary for estimating statmech for pressure dependence.')) + missing = True + else: + version = pydqed.__version__ + location = pydqed.__file__ + print('{0:<15}{1:<15}{2}'.format('pydqed', version, location)) + + return missing + + +def _check_pyrdl(): + """Check for pyrdl""" + missing = False + + try: + import py_rdl + except ImportError: + print('{0:<30}{1}'.format('pyrdl', 'Not found. Necessary for ring perception algorithms.')) + missing = True + else: + location = py_rdl.__file__ + print('{0:<30}{1}'.format('pyrdl', location)) + + return missing + + +def _check_rdkit(): + """Check for RDKit""" + missing = False - # Check for RDKit try: import rdkit from rdkit import Chem except ImportError: print('{0:<30}{1}'.format('RDKit', 'Not found. Please install RDKit version 2015.03.1 or later with InChI support.')) - missing = install_rdkit = True + missing = True else: try: version = rdkit.__version__ @@ -86,66 +172,80 @@ def check_dependencies(): print('{0:<15}{1:<15}{2}'.format('RDKit', version, location)) if not inchi: print(' !!! RDKit installed without InChI Support. Please install with InChI.') - missing = install_rdkit = True + missing = True else: print(' !!! RDKit version out of date, please install RDKit version 2015.03.1 or later with InChI support.') - missing = install_rdkit = True + missing = True + + return missing - # Check for OpenBabel + +def _check_symmetry(): + """Check for symmetry package""" try: - import openbabel - except ImportError: - print('{0:<30}{1}'.format('OpenBabel', - 'Not found. Necessary for SMILES/InChI functionality for nitrogen compounds.')) + result = subprocess.check_output('symmetry -h', stderr=subprocess.STDOUT, shell=True) + except subprocess.CalledProcessError: + print('{0:<30}{1}'.format('symmetry', 'Not found. Please install in order to use QM.')) missing = True else: - version = openbabel.OBReleaseVersion() - location = openbabel.__file__ - print('{0:<15}{1:<15}{2}'.format('OpenBabel', version, location)) + match = re.search(r'\$Revision: (\S*) \$', result.decode()) + version = match.group(1) + if platform.system() == 'Windows': + location = subprocess.check_output('where symmetry', shell=True) + else: + location = subprocess.check_output('which symmetry', shell=True) + + print('{0:<15}{1:<15}{2}'.format('symmetry', version, location.strip().decode())) + + +def check_pydas(): + """ + Check which solvers PyDAS was compiled with and update rmgpy/solver/settings.pxi accordingly. + + If settings.pxi already exists, check it's contents to avoid unnecessary overwriting and compiling. + """ + print('\nChecking for solvers before compiling...\n') - # Check for lpsolve try: - import lpsolve55 + import pydas.daspk except ImportError: - print('{0:<30}{1}'.format('lpsolve55', - 'Not found. Necessary for generating Clar structures for aromatic species.')) - missing = True + daspk = False else: - location = lpsolve55.__file__ - print('{0:<30}{1}'.format('lpsolve55', location)) + daspk = True - # Check for pyrdl try: - import py_rdl + import pydas.dassl except ImportError: - print('{0:<30}{1}'.format('pyrdl', 'Not found. Necessary for ring perception algorithms.')) - missing = True + dassl = False else: - location = py_rdl.__file__ - print('{0:<30}{1}'.format('pyrdl', location)) - - if missing: - print(""" -There are missing dependencies as listed above. Please install them before proceeding. - -Using Anaconda, these dependencies can be individually installed from the RMG channel as follows: + dassl = True - conda install -c rmg [package name] -{0} -You can alternatively update your environment and install all missing dependencies as follows: + if daspk: + print('DASPK solver found. Compiling with DASPK and sensitivity analysis capability...\n') + elif dassl: + print('DASSL solver found. Compiling with DASSL. Sensitivity analysis capabilities are off...\n') + else: + print('No PyDAS solvers found. Please check that you have the latest version of PyDAS ' + 'or that you have activated the appropriate conda environment.\n') + raise Exception('Cannot compile RMG solver without PyDAS.') - conda env update -f environment_[linux/mac/windows].yml # Choose the correct file for your OS + settings_path = os.path.join(os.path.dirname(__file__), 'rmgpy', 'solver', 'settings.pxi') -Be sure to activate your conda environment (rmg_env by default) before installing or updating. -""".format(""" -RDKit should be installed from the RDKit channel instead: + if os.path.isfile(settings_path): + with open(settings_path, 'r') as f: + settings = f.read() - conda install -c rdkit rdkit -""" if install_rdkit else '')) + # Only update the settings file if its contents do not match what we found + write = not ((daspk and 'DASPK = 1' in settings) or (dassl and 'DASPK = 0' in settings)) else: - print(""" -Everything was found :) -""") + write = True + + if write: + with open(settings_path, 'w') as f: + if daspk: + f.write('DEF DASPK = 1\n') + elif dassl: + f.write('DEF DASPK = 0\n') def clean(subdirectory=''): @@ -293,13 +393,19 @@ def replace_header(oldfile): parser = argparse.ArgumentParser(description='RMG Code Utilities') parser.add_argument('command', metavar='COMMAND', type=str, - choices=['check-dependencies', 'clean', 'clean-solver', 'update-headers'], + choices=['check-dependencies', + 'check-pydas', + 'clean', + 'clean-solver', + 'update-headers'], help='command to execute') args = parser.parse_args() if args.command == 'check-dependencies': check_dependencies() + elif args.command == 'check-pydas': + check_pydas() elif args.command == 'clean': clean() elif args.command == 'clean-solver':