From c427d888a87d84af59e87d811f93aae53673aee7 Mon Sep 17 00:00:00 2001 From: Mark Payne Date: Thu, 30 Apr 2020 00:46:11 -0400 Subject: [PATCH 1/3] Add DLPNO-CCSD(T)/def2tzvp model chemistry --- input/reference_sets/main/(E)-Diazene.yml | 34 +++++ .../main/(Methylamino)methyl.yml | 59 +++++++ .../main/(Methylthio)cyclopentane.yml | 109 +++++++++++++ .../main/(Methylthio)ethane.yml | 74 +++++++++ .../reference_sets/main/(R)-(-)-2-Butanol.yml | 89 +++++++++++ input/reference_sets/main/(Z)-2-Pentene.yml | 89 +++++++++++ .../main/1-(Methylthio)butane.yml | 104 +++++++++++++ input/reference_sets/main/1-Butanethiol.yml | 89 +++++++++++ input/reference_sets/main/1-Butene.yml | 74 +++++++++ input/reference_sets/main/1-Butyne.yml | 64 ++++++++ input/reference_sets/main/1-Hydroxyethyl.yml | 54 +++++++ .../main/1-Methyl-1H-Pyrrole.yml | 79 ++++++++++ .../main/1-Methylcyclopentene.yml | 94 ++++++++++++ input/reference_sets/main/1-Methylethenyl.yml | 54 +++++++ input/reference_sets/main/1-Pentanethiol.yml | 104 +++++++++++++ input/reference_sets/main/1-Pentanol.yml | 104 +++++++++++++ input/reference_sets/main/1-Propanethiol.yml | 74 +++++++++ input/reference_sets/main/1-Propanol.yml | 74 +++++++++ input/reference_sets/main/1-Propenyl.yml | 54 +++++++ .../reference_sets/main/1-Propynyl anion.yml | 44 ++++++ input/reference_sets/main/1-Propynyl.yml | 44 ++++++ .../reference_sets/main/11-Dichloroethane.yml | 54 +++++++ .../reference_sets/main/11-Dichloroethene.yml | 44 ++++++ .../reference_sets/main/11-Difluoroethane.yml | 54 +++++++ .../reference_sets/main/11-Difluoroethene.yml | 44 ++++++ .../main/11-Dimethoxyethane.yml | 94 ++++++++++++ .../main/111-Trichloroethane.yml | 54 +++++++ input/reference_sets/main/12-Butadiene.yml | 64 ++++++++ .../reference_sets/main/12-Butanediamine.yml | 104 +++++++++++++ .../reference_sets/main/12-Diaminopropane.yml | 89 +++++++++++ .../reference_sets/main/12-Dichloroethane.yml | 54 +++++++ .../main/12-Difluoroacetylene.yml | 34 +++++ .../reference_sets/main/12-Difluoroethane.yml | 54 +++++++ .../main/12-Dimethoxyethane.yml | 94 ++++++++++++ .../reference_sets/main/12-Ethanedithiol.yml | 64 ++++++++ .../main/12-Propadienyl anion.yml | 44 ++++++ .../main/13-Benzodithiole-2-thione.yml | 84 ++++++++++ input/reference_sets/main/13-Butadiene.yml | 64 ++++++++ input/reference_sets/main/13-Butadiyne.yml | 44 ++++++ .../main/13-Dithiane-2-thione.yml | 64 ++++++++ .../reference_sets/main/13-Propanedithiol.yml | 79 ++++++++++ input/reference_sets/main/135-Triazine.yml | 59 +++++++ .../reference_sets/main/14-Butanedithiol.yml | 94 ++++++++++++ .../main/14-Difluorobenzene.yml | 74 +++++++++ input/reference_sets/main/14-Dioxane.yml | 84 ++++++++++ input/reference_sets/main/15-Hexadiene.yml | 94 ++++++++++++ input/reference_sets/main/1H-124-Triazole.yml | 54 +++++++ input/reference_sets/main/1H-Imidazole.yml | 59 +++++++ input/reference_sets/main/1H-Pyrazole.yml | 59 +++++++ .../main/2-(Methylthio)propane.yml | 89 +++++++++++ input/reference_sets/main/2-Butanethiol.yml | 89 +++++++++++ input/reference_sets/main/2-Butyne.yml | 64 ++++++++ .../reference_sets/main/2-Butynedinitrile.yml | 44 ++++++ input/reference_sets/main/2-Chlorobutane.yml | 84 ++++++++++ input/reference_sets/main/2-Chloroethanol.yml | 59 +++++++ input/reference_sets/main/2-Hydroxyethyl.yml | 54 +++++++ .../reference_sets/main/2-Methoxypropane.yml | 89 +++++++++++ .../main/2-Methyl-1-butanethiol.yml | 104 +++++++++++++ .../main/2-Methyl-1-propanamine.yml | 94 ++++++++++++ .../main/2-Methyl-1-propanethiol.yml | 89 +++++++++++ .../main/2-Methyl-1-propanol.yml | 89 +++++++++++ .../main/2-Methyl-12-propanediamine.yml | 104 +++++++++++++ .../main/2-Methyl-2-(methylthio)propane.yml | 104 +++++++++++++ .../main/2-Methyl-2-butanethiol.yml | 104 +++++++++++++ .../main/2-Methyl-2-propanamine.yml | 94 ++++++++++++ .../main/2-Methyl-2-propanethiol.yml | 89 +++++++++++ .../main/2-Methyl-2H-tetrazole.yml | 64 ++++++++ .../main/2-Methylpropanamide.yml | 89 +++++++++++ input/reference_sets/main/2-Propanethiol.yml | 74 +++++++++ input/reference_sets/main/2-Propanol.yml | 74 +++++++++ input/reference_sets/main/2-Propynyl.yml | 44 ++++++ .../main/22-Dimethyl-1-propanethiol.yml | 104 +++++++++++++ .../main/23-Dihydrothiophene.yml | 69 +++++++++ .../reference_sets/main/23-Dimethylbutane.yml | 114 ++++++++++++++ .../main/25-Dihydrothiophene.yml | 69 +++++++++ .../main/3-Ethylsulphinyl-1-propene.yml | 99 ++++++++++++ .../main/3-Methyl-1-butanethiol.yml | 104 +++++++++++++ .../main/3-Methyl-2-butanethiol.yml | 104 +++++++++++++ .../main/3-Methyl-2-butanone.yml | 94 ++++++++++++ .../main/3-Methylenepentane.yml | 104 +++++++++++++ .../reference_sets/main/3-Methylisoxazole.yml | 69 +++++++++ .../main/34-Dihydro-2H-pyran.yml | 86 ++++++++++- .../main/4-Methylene-2-oxetanone.yml | 64 ++++++++ .../reference_sets/main/4-Methylthiazole.yml | 69 +++++++++ .../main/4-Thiazolecarbonitrile.yml | 59 +++++++ .../main/45-Dihydro-2-methyl-oxazole.yml | 79 ++++++++++ .../reference_sets/main/5-Methylisoxazole.yml | 69 +++++++++ input/reference_sets/main/Acetaldehyde.yml | 49 ++++++ input/reference_sets/main/Acetaldoxime.yml | 59 +++++++ input/reference_sets/main/Acetic acid.yml | 54 +++++++ input/reference_sets/main/Acetone.yml | 64 ++++++++ input/reference_sets/main/Acetonyl.yml | 59 +++++++ input/reference_sets/main/Acetyl chloride.yml | 49 ++++++ input/reference_sets/main/Acetyl.yml | 46 +++++- input/reference_sets/main/Acetylene.yml | 34 +++++ input/reference_sets/main/Adamantane.yml | 144 ++++++++++++++++++ input/reference_sets/main/Allene.yml | 49 ++++++ input/reference_sets/main/Allyl.yml | 54 +++++++ input/reference_sets/main/Amidogen.yml | 29 ++++ input/reference_sets/main/Aminomethyl.yml | 44 ++++++ input/reference_sets/main/Aminomethylium.yml | 44 ++++++ input/reference_sets/main/Ammonia.yml | 34 +++++ input/reference_sets/main/Ammonium.yml | 39 +++++ input/reference_sets/main/Aniline.yml | 84 ++++++++++ input/reference_sets/main/Anisole.yml | 94 ++++++++++++ input/reference_sets/main/Azanide.yml | 29 ++++ input/reference_sets/main/Benzaldehyde.yml | 84 ++++++++++ input/reference_sets/main/Benzenethiol.yml | 79 ++++++++++ input/reference_sets/main/Benzyl.yml | 84 ++++++++++ input/reference_sets/main/Benzylide.yml | 116 ++++++++++++-- .../main/Bicyclo1.1.0butane.yml | 64 ++++++++ input/reference_sets/main/Butanamide.yml | 89 +++++++++++ input/reference_sets/main/Carbon dioxide.yml | 29 ++++ .../reference_sets/main/Carbon disulfide.yml | 29 ++++ input/reference_sets/main/Carbon monoxide.yml | 24 +++ input/reference_sets/main/Carbonic acid.yml | 44 ++++++ .../main/Carbonoxidesulfide.yml | 29 ++++ .../reference_sets/main/Chlorine fluoride.yml | 24 +++ .../reference_sets/main/Chlorine monoxide.yml | 24 +++ .../main/Chloro hypochlorite.yml | 29 ++++ input/reference_sets/main/Chloroacetylene.yml | 34 +++++ input/reference_sets/main/Chlorobenzene.yml | 74 +++++++++ input/reference_sets/main/Chloroethane.yml | 54 +++++++ input/reference_sets/main/Chloroform.yml | 39 +++++ input/reference_sets/main/Chloroformyl.yml | 29 ++++ input/reference_sets/main/Chloromethane.yml | 39 +++++ input/reference_sets/main/Chloromethyl.yml | 34 +++++ input/reference_sets/main/Chloromethylene.yml | 29 ++++ .../main/Chlorooxy hypochlorite.yml | 34 +++++ .../main/Chlorotrifluoromethane.yml | 39 +++++ input/reference_sets/main/Cyanato.yml | 29 ++++ input/reference_sets/main/Cyanic acid.yml | 34 +++++ input/reference_sets/main/Cyanic fluoride.yml | 29 ++++ input/reference_sets/main/Cyanide.yml | 24 +++ .../reference_sets/main/Cyanogen chloride.yml | 29 ++++ input/reference_sets/main/Cyclobutane.yml | 74 +++++++++ input/reference_sets/main/Cyclobutene.yml | 64 ++++++++ input/reference_sets/main/Cyclobutylamine.yml | 84 ++++++++++ input/reference_sets/main/Cyclohexane.yml | 104 +++++++++++++ input/reference_sets/main/Cyclohexanone.yml | 99 ++++++++++++ input/reference_sets/main/Cyclopentadiene.yml | 69 +++++++++ .../reference_sets/main/Cyclopentanamine.yml | 99 ++++++++++++ input/reference_sets/main/Cyclopentane.yml | 89 +++++++++++ .../reference_sets/main/Cyclopentanethiol.yml | 94 ++++++++++++ input/reference_sets/main/Cyclopentene.yml | 79 ++++++++++ .../reference_sets/main/Cycloprop-1-enyl.yml | 44 ++++++ .../reference_sets/main/Cycloprop-2-enyl.yml | 44 ++++++ input/reference_sets/main/Cyclopropane.yml | 59 +++++++ .../main/Cyclopropanecarbonitrile.yml | 64 ++++++++ input/reference_sets/main/Cyclopropene.yml | 49 ++++++ .../main/Cyclopropenylidene.yml | 39 +++++ input/reference_sets/main/Diazenyl.yml | 29 ++++ input/reference_sets/main/Diazynium.yml | 29 ++++ input/reference_sets/main/Dichlorine.yml | 24 +++ .../reference_sets/main/Dichloroacetylene.yml | 34 +++++ input/reference_sets/main/Dichloromethane.yml | 39 +++++ input/reference_sets/main/Dichloromethyl.yml | 34 +++++ .../reference_sets/main/Dichloromethylene.yml | 29 ++++ .../reference_sets/main/Diethyl sulfoxide.yml | 94 ++++++++++++ .../main/Diethylhydroxylamine.yml | 99 ++++++++++++ input/reference_sets/main/Difluorine.yml | 24 +++ .../main/Difluorodichloromethane.yml | 39 +++++ .../reference_sets/main/Difluorodioxidane.yml | 34 +++++ .../reference_sets/main/Difluoromethylene.yml | 29 ++++ .../reference_sets/main/Difluorophosgene.yml | 34 +++++ .../main/Dihydro-2-(3H)-thiophenone.yml | 74 +++++++++ .../main/Dihydro-3-(2H)-thiophenone.yml | 74 +++++++++ input/reference_sets/main/Dihydrogen.yml | 24 +++ .../reference_sets/main/Dimethoxymethane.yml | 79 ++++++++++ .../main/Dimethyl disulfide.yml | 64 ++++++++ .../main/Dimethyl ester sulfurous acid.yml | 74 +++++++++ input/reference_sets/main/Dimethyl ether.yml | 59 +++++++ .../reference_sets/main/Dimethyl sulfate.yml | 79 ++++++++++ .../reference_sets/main/Dimethyl sulfide.yml | 59 +++++++ .../main/Dimethyl sulfoxide.yml | 64 ++++++++ input/reference_sets/main/Dimethylamine.yml | 64 ++++++++ .../main/Dinitrogen pentoxide.yml | 49 ++++++ .../main/Dinitrogen tetraoxide.yml | 44 ++++++ .../main/Dinitrogen trioxide.yml | 39 +++++ input/reference_sets/main/Dinitrogen.yml | 24 +++ input/reference_sets/main/Dioxidanide.yml | 29 ++++ input/reference_sets/main/Dioxidanyl.yml | 29 ++++ input/reference_sets/main/Dioxirane.yml | 39 +++++ input/reference_sets/main/Dioxygen.yml | 24 +++ input/reference_sets/main/Dioxymethyl.yml | 39 +++++ .../reference_sets/main/Disulfur monoxide.yml | 29 ++++ input/reference_sets/main/Disulfur.yml | 24 +++ input/reference_sets/main/Ethane.yml | 54 +++++++ .../reference_sets/main/Ethanedithioamide.yml | 64 ++++++++ input/reference_sets/main/Ethanethiol.yml | 59 +++++++ input/reference_sets/main/Ethanol.yml | 59 +++++++ input/reference_sets/main/Ethenol.yml | 49 ++++++ input/reference_sets/main/Ethoxy.yml | 54 +++++++ .../main/Ethoxyacetonitrile.yml | 79 ++++++++++ input/reference_sets/main/Ethoxyethene.yml | 79 ++++++++++ input/reference_sets/main/Ethyl acetate.yml | 84 ++++++++++ input/reference_sets/main/Ethyl bromide.yml | 2 +- .../main/Ethyl methyl sulfite.yml | 89 +++++++++++ .../main/Ethyl propyl sulfide.yml | 104 +++++++++++++ input/reference_sets/main/Ethyl.yml | 49 ++++++ input/reference_sets/main/Ethylbenzene.yml | 104 +++++++++++++ .../reference_sets/main/Ethylcyclobutane.yml | 104 +++++++++++++ input/reference_sets/main/Ethylene glycol.yml | 64 ++++++++ input/reference_sets/main/Ethylene.yml | 44 ++++++ input/reference_sets/main/Ethylenediamine.yml | 74 +++++++++ input/reference_sets/main/Ethylidene.yml | 44 ++++++ input/reference_sets/main/Ethylidyne.yml | 39 +++++ input/reference_sets/main/Ethynol anion.yml | 44 +++++- input/reference_sets/main/Fluoroacetylene.yml | 34 +++++ input/reference_sets/main/Fluorobenzene.yml | 74 +++++++++ .../reference_sets/main/Fluorodioxidanyl.yml | 29 ++++ input/reference_sets/main/Fluoroethane.yml | 54 +++++++ input/reference_sets/main/Fluoroform.yml | 39 +++++ input/reference_sets/main/Fluoroformyl.yml | 29 ++++ input/reference_sets/main/Fluoromethylene.yml | 29 ++++ .../reference_sets/main/Fluoromethylidyne.yml | 24 +++ input/reference_sets/main/Fluorooxidanyl.yml | 24 +++ input/reference_sets/main/Formaldehyde.yml | 34 +++++ input/reference_sets/main/Formate.yml | 34 +++++ input/reference_sets/main/Formic acid.yml | 39 +++++ input/reference_sets/main/Formyl anion.yml | 37 ++++- input/reference_sets/main/Formyl chloride.yml | 34 +++++ input/reference_sets/main/Formyl fluoride.yml | 34 +++++ input/reference_sets/main/Formyl.yml | 29 ++++ input/reference_sets/main/Formyloxidanyl.yml | 34 +++++ input/reference_sets/main/Fulminic acid.yml | 34 +++++ input/reference_sets/main/Fulvene.yml | 74 +++++++++ input/reference_sets/main/Furan.yml | 59 +++++++ input/reference_sets/main/Glyoxal.yml | 44 ++++++ input/reference_sets/main/Hydrazine.yml | 44 ++++++ .../main/Hydrazinecarbothioamide.yml | 64 ++++++++ input/reference_sets/main/Hydrazino.yml | 39 +++++ input/reference_sets/main/Hydrazoic acid.yml | 34 +++++ .../reference_sets/main/Hydrogen chloride.yml | 24 +++ .../reference_sets/main/Hydrogen cyanide.yml | 31 +++- .../reference_sets/main/Hydrogen fluoride.yml | 24 +++ .../main/Hydrogen isocyanide.yml | 29 ++++ .../reference_sets/main/Hydrogen peroxide.yml | 34 +++++ .../reference_sets/main/Hydrogen sulfide.yml | 29 ++++ input/reference_sets/main/Hydroxide.yml | 24 +++ input/reference_sets/main/Hydroxyformyl.yml | 34 +++++ input/reference_sets/main/Hydroxyl.yml | 24 +++ input/reference_sets/main/Hydroxylamine.yml | 39 +++++ input/reference_sets/main/Hydroxymethyl.yml | 39 +++++ .../reference_sets/main/Hydroxymethylene.yml | 34 +++++ .../reference_sets/main/Hydroxymethylium.yml | 39 +++++ .../main/Hydroxyoxomethylium.yml | 34 +++++ .../reference_sets/main/Hypochlorous acid.yml | 29 ++++ .../reference_sets/main/Hypoflorous acid.yml | 29 ++++ input/reference_sets/main/Hypofluorite.yml | 24 +++ input/reference_sets/main/Imidogen.yml | 24 +++ input/reference_sets/main/Iminomethyl.yml | 34 +++++ input/reference_sets/main/Isobutene.yml | 74 +++++++++ input/reference_sets/main/Isocyanic acid.yml | 34 +++++ .../reference_sets/main/Isofulminic acid.yml | 34 +++++ input/reference_sets/main/Isoprene.yml | 79 ++++++++++ input/reference_sets/main/Ketene.yml | 39 +++++ input/reference_sets/main/Malononitrile.yml | 49 ++++++ .../main/Metadifluorobenzene.yml | 74 +++++++++ input/reference_sets/main/Methane.yml | 39 +++++ input/reference_sets/main/Methanethiol.yml | 46 +++++- input/reference_sets/main/Methanide.yml | 36 ++++- input/reference_sets/main/Methanimine.yml | 39 +++++ input/reference_sets/main/Methanol.yml | 44 ++++++ input/reference_sets/main/Methoxide.yml | 41 ++++- input/reference_sets/main/Methoxy.yml | 39 +++++ .../main/Methoxyacetonitrile.yml | 64 ++++++++ input/reference_sets/main/Methyl fluoride.yml | 39 +++++ input/reference_sets/main/Methyl formate.yml | 54 +++++++ .../main/Methyl hydroperoxide.yml | 49 ++++++ input/reference_sets/main/Methyl nitrate.yml | 54 +++++++ input/reference_sets/main/Methyl nitrite.yml | 49 ++++++ .../main/Methyl propyl ether.yml | 89 +++++++++++ input/reference_sets/main/Methyl.yml | 34 +++++ .../main/Methylamidogen anion.yml | 44 ++++++ input/reference_sets/main/Methylamidogen.yml | 44 ++++++ input/reference_sets/main/Methylamine.yml | 49 ++++++ .../main/Methylcyclopentane.yml | 104 +++++++++++++ .../main/Methylene fluoride.yml | 39 +++++ input/reference_sets/main/Methylene.yml | 29 ++++ .../reference_sets/main/Methyleneamidogen.yml | 34 +++++ input/reference_sets/main/Methylidyne.yml | 24 +++ input/reference_sets/main/Methylium.yml | 34 +++++ .../main/Methylperoxy anion.yml | 44 ++++++ input/reference_sets/main/Methylperoxy.yml | 44 ++++++ input/reference_sets/main/Methylthiirane.yml | 64 ++++++++ input/reference_sets/main/Nitrate.yml | 34 +++++ input/reference_sets/main/Nitric acid.yml | 39 +++++ input/reference_sets/main/Nitric oxide.yml | 24 +++ input/reference_sets/main/Nitrilomethyl.yml | 24 +++ input/reference_sets/main/Nitrite.yml | 29 ++++ input/reference_sets/main/Nitrobenzene.yml | 84 ++++++++++ .../reference_sets/main/Nitrogen dioxide.yml | 29 ++++ input/reference_sets/main/Nitromethane.yml | 49 ++++++ input/reference_sets/main/Nitronium.yml | 29 ++++ input/reference_sets/main/Nitrooxidanyl.yml | 34 +++++ .../reference_sets/main/Nitrosyl chloride.yml | 29 ++++ .../reference_sets/main/Nitrosyl hydride.yml | 29 ++++ input/reference_sets/main/Nitrous acid.yml | 34 +++++ input/reference_sets/main/Nitrous oxide.yml | 29 ++++ input/reference_sets/main/Nitroxyl.yml | 34 +++++ input/reference_sets/main/Nitryl chloride.yml | 34 +++++ input/reference_sets/main/Octasulfur.yml | 54 +++++++ .../main/Orthodifluorobenzene.yml | 74 +++++++++ input/reference_sets/main/Oxetane.yml | 64 ++++++++ input/reference_sets/main/Oxirane.yml | 49 ++++++ input/reference_sets/main/Oxoethenyl.yml | 34 +++++ input/reference_sets/main/Oxomethylium.yml | 29 ++++ input/reference_sets/main/Oxonium.yml | 34 +++++ .../reference_sets/main/Oxygen difluoride.yml | 29 ++++ input/reference_sets/main/Ozone.yml | 29 ++++ .../main/Peroxyhypochlorous acid.yml | 34 +++++ .../main/Peroxynitrous acid.yml | 39 +++++ input/reference_sets/main/Phenide.yml | 69 +++++++++ input/reference_sets/main/Phenol.yml | 79 ++++++++++ input/reference_sets/main/Phenoxy.yml | 74 +++++++++ input/reference_sets/main/Phenyl.yml | 69 +++++++++ input/reference_sets/main/Phenylethene.yml | 94 ++++++++++++ input/reference_sets/main/Phenylium.yml | 69 +++++++++ input/reference_sets/main/Phosgene.yml | 34 +++++ input/reference_sets/main/Piperidine.yml | 99 ++++++++++++ .../reference_sets/main/Propadienylidene.yml | 39 +++++ input/reference_sets/main/Propanamide.yml | 74 +++++++++ input/reference_sets/main/Propane.yml | 69 +++++++++ input/reference_sets/main/Propene.yml | 59 +++++++ input/reference_sets/main/Propionaldehyde.yml | 64 ++++++++ input/reference_sets/main/Propyl.yml | 64 ++++++++ input/reference_sets/main/Propylene oxide.yml | 64 ++++++++ input/reference_sets/main/Propyne.yml | 49 ++++++ input/reference_sets/main/Propynylidene.yml | 39 +++++ input/reference_sets/main/Pyridine.yml | 69 +++++++++ input/reference_sets/main/Pyrrolidine.yml | 84 ++++++++++ .../main/S-Ethyl thioacetate.yml | 84 ++++++++++ .../main/S-Isopropyl thioacetate.yml | 99 ++++++++++++ input/reference_sets/main/Succinic acid.yml | 84 ++++++++++ input/reference_sets/main/Succinonitrile.yml | 64 ++++++++ input/reference_sets/main/Sulfanyl.yml | 24 +++ .../main/Sulfur Hexafluoride.yml | 49 ++++++ input/reference_sets/main/Sulfur dioxide.yml | 29 ++++ input/reference_sets/main/Sulfur monoxide.yml | 24 +++ input/reference_sets/main/Sulfur trioxide.yml | 34 +++++ input/reference_sets/main/Sulfuric acid.yml | 49 ++++++ .../reference_sets/main/Sulfuryl chloride.yml | 39 +++++ .../main/Tetrachloromethane.yml | 39 +++++ .../main/Tetrafluoroethylene.yml | 44 ++++++ .../main/Tetrafluoromethane.yml | 39 +++++ .../main/Tetrahydro-2-methylthiophene.yml | 94 ++++++++++++ .../main/Tetrahydro-2H-pyran.yml | 94 ++++++++++++ .../main/Tetrahydro-2H-thiopyran.yml | 94 ++++++++++++ .../main/Tetrahydro-3-methylthiophene.yml | 94 ++++++++++++ input/reference_sets/main/Tetrahydrofuran.yml | 79 ++++++++++ .../main/Tetrahydrothiophene.yml | 79 ++++++++++ .../main/Tetramethylthiourea.yml | 114 ++++++++++++++ input/reference_sets/main/Thietane.yml | 64 ++++++++ input/reference_sets/main/Thiirane.yml | 49 ++++++ input/reference_sets/main/Thiophene.yml | 59 +++++++ input/reference_sets/main/Thiourea.yml | 54 +++++++ input/reference_sets/main/Toluene.yml | 89 +++++++++++ input/reference_sets/main/Trichloromethyl.yml | 34 +++++ input/reference_sets/main/Trifluoromethyl.yml | 34 +++++ input/reference_sets/main/Trimethylamine.yml | 79 ++++++++++ .../reference_sets/main/Trimethylthiirane.yml | 94 ++++++++++++ input/reference_sets/main/Trioxidane.yml | 39 +++++ input/reference_sets/main/Trioxidanyl.yml | 34 +++++ input/reference_sets/main/Vinoxide.yml | 58 ++++++- input/reference_sets/main/Vinoxy.yml | 44 ++++++ input/reference_sets/main/Vinyl anion.yml | 49 +++++- input/reference_sets/main/Vinyl chloride.yml | 44 ++++++ input/reference_sets/main/Vinyl ether.yml | 69 +++++++++ input/reference_sets/main/Vinyl fluoride.yml | 44 ++++++ input/reference_sets/main/Vinyl.yml | 39 +++++ input/reference_sets/main/Vinylidene.yml | 34 +++++ input/reference_sets/main/Water.yml | 29 ++++ .../main/cis-12-Dichloroethene.yml | 44 ++++++ input/reference_sets/main/cyclohexene.yml | 96 +++++++++++- input/reference_sets/main/iso-Butane.yml | 84 ++++++++++ input/reference_sets/main/iso-Butyl.yml | 79 ++++++++++ input/reference_sets/main/iso-Pentane.yml | 99 ++++++++++++ input/reference_sets/main/iso-Propyl.yml | 64 ++++++++ input/reference_sets/main/n-Butane.yml | 86 ++++++++++- input/reference_sets/main/n-Butyl.yml | 79 ++++++++++ input/reference_sets/main/n-Heptane.yml | 129 ++++++++++++++++ input/reference_sets/main/n-Hexane.yml | 114 ++++++++++++++ input/reference_sets/main/n-Octane.yml | 144 ++++++++++++++++++ input/reference_sets/main/n-Pentane.yml | 99 ++++++++++++ .../reference_sets/main/n-Propyl benzene.yml | 119 +++++++++++++++ input/reference_sets/main/neo-Pentane.yml | 99 ++++++++++++ input/reference_sets/main/o-Benzyne.yml | 64 ++++++++ input/reference_sets/main/sec-Butyl.yml | 79 ++++++++++ input/reference_sets/main/t-Butyl.yml | 79 ++++++++++ input/reference_sets/main/trans-2-Butene.yml | 74 +++++++++ 391 files changed, 22571 insertions(+), 46 deletions(-) diff --git a/input/reference_sets/main/(E)-Diazene.yml b/input/reference_sets/main/(E)-Diazene.yml index 6172e3c8c0..4e64b0975b 100644 --- a/input/reference_sets/main/(E)-Diazene.yml +++ b/input/reference_sets/main/(E)-Diazene.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {2,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 47.68447478939155 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.173306 + - -0.659512 + - 0.0 + - - 0.585854 + - 0.18777799999999997 + - 0.0 + - - -0.585854 + - -0.18777799999999997 + - 0.0 + - - -1.173306 + - 0.659512 + - 0.0 + isotopes: + - 1 + - 14 + - 14 + - 1 + symbols: + - H + - N + - N + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/(Methylamino)methyl.yml b/input/reference_sets/main/(Methylamino)methyl.yml index f0b90f4e71..c4ba1be9e2 100644 --- a/input/reference_sets/main/(Methylamino)methyl.yml +++ b/input/reference_sets/main/(Methylamino)methyl.yml @@ -11,6 +11,65 @@ adjacency_list: | 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 37.207910288153926 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1836589999999996 + - -0.18572599999999997 + - -0.033136 + - - -0.09358099999999998 + - 0.469927 + - 0.12128899999999997 + - - -1.248889 + - -0.255062 + - -0.086858 + - - 1.376637 + - -0.509004 + - -1.064061 + - - 1.213643 + - -1.068478 + - 0.6085849999999998 + - - 1.983178 + - 0.485065 + - 0.281338 + - - -0.11858299999999997 + - 1.412398 + - -0.230751 + - - -2.181597 + - 0.28983 + - -0.052716999999999986 + - - -1.234142 + - -1.290484 + - 0.227073 + isotopes: + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/(Methylthio)cyclopentane.yml b/input/reference_sets/main/(Methylthio)cyclopentane.yml index 6f36dfae5a..df0f9aa27f 100644 --- a/input/reference_sets/main/(Methylthio)cyclopentane.yml +++ b/input/reference_sets/main/(Methylthio)cyclopentane.yml @@ -20,6 +20,115 @@ adjacency_list: | 18 H u0 p0 c0 {7,S} 19 H u0 p0 c0 {7,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.325200708924381 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.594438 + - -0.5157 + - -0.006803 + - - 1.281163 + - 0.641505 + - 0.41193399999999997 + - - 0.00669 + - 0.15378099999999997 + - -0.79309 + - - -1.204398 + - 1.077401 + - -0.629769 + - - -2.039635 + - 0.460116 + - 0.508846 + - - -1.578363 + - -1.011624 + - 0.625342 + - - -0.59558 + - -1.227544 + - -0.532166 + - - 2.863719 + - -0.432311 + - -1.060441 + - - 2.319532 + - -1.5451519999999999 + - 0.221221 + - - 3.4597739999999995 + - -0.24614 + - 0.597285 + - - 0.451538 + - 0.233388 + - -1.7863669999999998 + - - -1.769344 + - 1.060933 + - -1.564771 + - - -0.923002 + - 2.113851 + - -0.441675 + - - -3.105914 + - 0.53745 + - 0.295827 + - - -1.86432 + - 0.9895099999999998 + - 1.445266 + - - -2.4110529999999994 + - -1.713627 + - 0.582199 + - - -1.071207 + - -1.170983 + - 1.5768179999999996 + - - -1.132879 + - -1.536417 + - -1.434464 + - - 0.147937 + - -1.996985 + - -0.324002 + isotopes: + - 12 + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/(Methylthio)ethane.yml b/input/reference_sets/main/(Methylthio)ethane.yml index e735335be2..b1113f4610 100644 --- a/input/reference_sets/main/(Methylthio)ethane.yml +++ b/input/reference_sets/main/(Methylthio)ethane.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.457471469399284 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.816314 + - -0.554335 + - 0.25576 + - - 0.94112 + - 0.439168 + - -0.491597 + - - -0.7108839999999997 + - 0.677558 + - 0.20638899999999996 + - - -1.449594 + - -0.929625 + - -0.133776 + - - 1.9297369999999998 + - -0.262099 + - 1.3001719999999999 + - - 2.80812 + - -0.603892 + - -0.199498 + - - 1.391928 + - -1.5590119999999998 + - 0.229484 + - - 0.836632 + - 0.156069 + - -1.541507 + - - 1.391186 + - 1.43311 + - -0.472254 + - - -1.4057659999999996 + - -1.159688 + - -1.199104 + - - -0.972243 + - -1.726407 + - 0.435635 + - - -2.494552 + - -0.8674389999999998 + - 0.166938 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/(R)-(-)-2-Butanol.yml b/input/reference_sets/main/(R)-(-)-2-Butanol.yml index b36a7949a8..31cc42f8d3 100644 --- a/input/reference_sets/main/(R)-(-)-2-Butanol.yml +++ b/input/reference_sets/main/(R)-(-)-2-Butanol.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {1,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -68.9893239652411 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.7793419999999995 + - 0.680455 + - -0.001445 + - - -0.47724 + - -0.03823399999999999 + - -0.31808699999999995 + - - -0.478965 + - -1.355634 + - 0.21483199999999994 + - - 0.730157 + - 0.677598 + - 0.264561 + - - 2.056329 + - 0.032229 + - -0.111712 + - - -1.9161239999999997 + - 0.7538799999999999 + - 1.07929 + - - -2.634807 + - 0.143756 + - -0.419461 + - - -1.780515 + - 1.6873759999999998 + - -0.4233079999999999 + - - -0.35435 + - -0.088923 + - -1.4104009999999996 + - - -1.2279089999999997 + - -1.831966 + - -0.145444 + - - 0.618111 + - 0.699327 + - 1.352852 + - - 0.708557 + - 1.715685 + - -0.078458 + - - 2.193559 + - 0.025338999999999993 + - -1.1958589999999998 + - - 2.894025 + - 0.576264 + - 0.327251 + - - 2.096928 + - -0.999008 + - 0.23810499999999996 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/(Z)-2-Pentene.yml b/input/reference_sets/main/(Z)-2-Pentene.yml index 0b69f713f6..ee1a9ea5eb 100644 --- a/input/reference_sets/main/(Z)-2-Pentene.yml +++ b/input/reference_sets/main/(Z)-2-Pentene.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {4,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.992397114803361 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.039531 + - -0.687298 + - 0.0687 + - - 1.29347 + - 0.607188 + - 0.155111 + - - 0.014369999999999999 + - 0.8296649999999999 + - -0.12493699999999999 + - - -1.015251 + - -0.157473 + - -0.584272 + - - -2.157668 + - -0.305605 + - 0.420955 + - - 2.484245 + - -0.93698 + - 1.03544 + - - 1.409333 + - -1.5214559999999997 + - -0.23598799999999995 + - - 2.863053 + - -0.608945 + - -0.64603 + - - 1.8852749999999998 + - 1.455792 + - 0.48717599999999994 + - - -0.35591 + - 1.844056 + - 0.005346 + - - -1.426159 + - 0.183318 + - -1.540108 + - - -0.565971 + - -1.133142 + - -0.773899 + - - -2.635451 + - 0.657278 + - 0.614581 + - - -2.92184 + - -0.990747 + - 0.050037 + - - -1.7875019999999995 + - -0.6894619999999999 + - 1.3732289999999996 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-(Methylthio)butane.yml b/input/reference_sets/main/1-(Methylthio)butane.yml index 6ebb2ed84a..c94003802a 100644 --- a/input/reference_sets/main/1-(Methylthio)butane.yml +++ b/input/reference_sets/main/1-(Methylthio)butane.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.25279641101582 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.018975999999999 + - -0.61013 + - 0.14888999999999994 + - - 1.7272929999999995 + - 0.135267 + - 0.455672 + - - 0.850352 + - 0.318241 + - -0.775911 + - - -0.45111 + - 1.069539 + - -0.517306 + - - -1.62109 + - 0.270603 + - 0.611041 + - - -2.09601 + - -1.161227 + - -0.37280999999999986 + - - 3.632194 + - -0.7268839999999999 + - 1.043668 + - - 3.614835999999999 + - -0.078937 + - -0.597314 + - - 2.810925999999999 + - -1.6081619999999999 + - -0.2443 + - - 1.9606919999999999 + - 1.118594 + - 0.876907 + - - 1.162225 + - -0.399436 + - 1.222674 + - - 1.408911 + - 0.872589 + - -1.53828 + - - 0.631341 + - -0.658601 + - -1.218594 + - - -0.241004 + - 2.03666 + - -0.054583 + - - -0.969759 + - 1.269791 + - -1.457481 + - - -2.481059 + - -0.853698 + - -1.345944 + - - -1.267156 + - -1.8554829999999995 + - -0.508178 + - - -2.889381 + - -1.671146 + - 0.17196 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Butanethiol.yml b/input/reference_sets/main/1-Butanethiol.yml index 1c7bd0a1e6..184d610d30 100644 --- a/input/reference_sets/main/1-Butanethiol.yml +++ b/input/reference_sets/main/1-Butanethiol.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {1,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.39361973625573 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.3498449999999997 + - -0.194405 + - 0.08516099999999999 + - - 0.751365 + - 0.655839 + - -0.050932999999999985 + - - -0.460039 + - -0.260224 + - 0.025499 + - - -1.776719 + - 0.507512 + - -0.037618 + - - -2.992809 + - -0.406582 + - 0.031178 + - - 2.228384 + - -0.941506 + - -1.020221 + - - 0.737187 + - 1.2459149999999999 + - -0.9683349999999997 + - - 0.747028 + - 1.361823 + - 0.78221 + - - -0.420146 + - -0.981748 + - -0.7970749999999999 + - - -0.41254899999999994 + - -0.843417 + - 0.949164 + - - -1.810742 + - 1.094261 + - -0.9609219999999998 + - - -1.812995 + - 1.228621 + - 0.784952 + - - -2.9973149999999995 + - -0.98245 + - 0.959284 + - - -2.996204 + - -1.116726 + - -0.798839 + - - -3.921932 + - 0.163445 + - -0.013157 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Butene.yml b/input/reference_sets/main/1-Butene.yml index 4e7f54ea60..ae4de070fb 100644 --- a/input/reference_sets/main/1-Butene.yml +++ b/input/reference_sets/main/1-Butene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.0177855015381545 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.441981 + - -0.573096 + - -1.4e-05 + - - 0.638948 + - 0.7180589999999999 + - -4.0999999999999994e-05 + - - -0.852009 + - 0.556467 + - -1.0e-06 + - - -1.521841 + - -0.585989 + - 5.4e-05 + - - 1.221175 + - -1.176836 + - -0.8824219999999999 + - - 2.51135 + - -0.3593309999999999 + - -4.6e-05 + - - 1.221215 + - -1.176775 + - 0.882446 + - - 0.915695 + - 1.324459 + - -0.8694549999999999 + - - 0.915734 + - 1.32452 + - 0.869319 + - - -1.4144409999999998 + - 1.4868319999999995 + - -2.1e-05 + - - -2.604384 + - -0.598929 + - 8.0e-05 + - - -1.023014 + - -1.547938 + - 7.7e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Butyne.yml b/input/reference_sets/main/1-Butyne.yml index e18aee1ad7..b1586a713c 100644 --- a/input/reference_sets/main/1-Butyne.yml +++ b/input/reference_sets/main/1-Butyne.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {4,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 40.66884657737755 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.574409 + - -0.488009 + - -2.0e-06 + - - 0.54707 + - 0.6454859999999999 + - -4.7e-05 + - - -0.829605 + - 0.161063 + - -1.0e-06 + - - -1.9514 + - -0.258547 + - 3.6999999999999985e-05 + - - 1.4556779999999998 + - -1.117199 + - 0.882265 + - - 1.45565 + - -1.117293 + - -0.882199 + - - 2.586181 + - -0.080879 + - -4.0e-05 + - - 0.695145 + - 1.282748 + - 0.875418 + - - 0.695118 + - 1.282656 + - -0.875583 + - - -2.949351 + - -0.625575 + - 7.1e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Hydroxyethyl.yml b/input/reference_sets/main/1-Hydroxyethyl.yml index 8e48ffbb89..f2690b82c1 100644 --- a/input/reference_sets/main/1-Hydroxyethyl.yml +++ b/input/reference_sets/main/1-Hydroxyethyl.yml @@ -10,6 +10,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {1,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.865700769594715 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.223638 + - -0.162257 + - -0.008718 + - - -0.093218 + - 0.502893 + - 0.095512 + - - -1.165061 + - -0.337409 + - -0.012163 + - - 1.3943709999999996 + - -0.591275 + - -1.00632 + - - 1.303518 + - -0.980744 + - 0.711407 + - - 2.023561 + - 0.551175 + - 0.19023 + - - -0.234699 + - 1.522731 + - -0.251006 + - - -1.976317 + - 0.170983 + - 0.017292 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml b/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml index ecd16c8089..76675b97a0 100644 --- a/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml +++ b/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {6,S} 13 H u0 p0 c0 {4,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 27.136676346766958 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.061447 + - -5.0e-06 + - 0.024001 + - - -0.620296 + - -1.7e-05 + - -0.034982 + - - 0.172195 + - -1.110943 + - -0.012478999999999999 + - - 1.481707 + - -0.708114 + - 0.014243 + - - 1.481709 + - 0.70809 + - 0.014008 + - - 0.17219799999999996 + - 1.110914 + - -0.012847999999999998 + - - -2.419085 + - 0.000205 + - 1.056103 + - - -2.448182 + - 0.883183 + - -0.482868 + - - -2.44818 + - -0.8834 + - -0.482507 + - - -0.261748 + - -2.097405 + - -0.021268 + - - 2.3415889999999995 + - -1.3573099999999998 + - 0.021449 + - - 2.341592 + - 1.3572869999999995 + - 0.020999 + - - -0.261742 + - 2.097374 + - -0.021965 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Methylcyclopentene.yml b/input/reference_sets/main/1-Methylcyclopentene.yml index 98e14e600e..458e2f5903 100644 --- a/input/reference_sets/main/1-Methylcyclopentene.yml +++ b/input/reference_sets/main/1-Methylcyclopentene.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {6,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.748558074196267 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.242516 + - 0.029628999999999996 + - 0.035901 + - - 0.752666 + - 0.075197 + - 0.001849 + - - -0.02439 + - 1.151778 + - 0.023999 + - - -1.485582 + - 0.813994 + - -0.08632499999999999 + - - -1.506118 + - -0.707875 + - 0.159447 + - - -0.070939 + - -1.183122 + - -0.126515 + - - 2.635915 + - -0.452683 + - -0.8638 + - - 2.674218 + - 1.028263 + - 0.105419 + - - 2.594697 + - -0.558286 + - 0.8881999999999998 + - - 0.342777 + - 2.170169 + - 0.070577 + - - -1.863924 + - 1.069051 + - -1.082664 + - - -2.105101 + - 1.35835 + - 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xyz_dict: + coords: + class: np_array + object: + - - 1.26628 + - -0.07764399999999999 + - 5.7e-05 + - - -0.125656 + - 0.381422 + - 0.00019 + - - -1.336632 + - -0.100908 + - -2.9e-05 + - - 1.79898 + - 0.284378 + - 0.881719 + - - 1.313752 + - -1.1746159999999999 + - -0.000367 + - - 1.7990359999999996 + - 0.285061 + - -0.881291 + - - -1.517569 + - -1.178336 + - -0.00044399999999999995 + - - -2.214858 + - 0.536499 + - 0.000187 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Pentanethiol.yml b/input/reference_sets/main/1-Pentanethiol.yml index e14b546273..13cdea6000 100644 --- a/input/reference_sets/main/1-Pentanethiol.yml +++ b/input/reference_sets/main/1-Pentanethiol.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {1,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.244426580761274 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.703448999999999 + - -0.149617 + - -0.014612 + - - 2.359977 + - 0.564809 + - 0.041397 + - - 1.175346 + - -0.391703 + - -0.026106 + - - -0.172061 + - 0.319704 + - 0.031391 + - - -1.342918 + - -0.647798 + - -0.044403 + - - -2.9766819999999994 + - 0.133972 + - 0.083246 + - - 4.533263 + - 0.556933 + - 0.036147 + - - 3.8096669999999992 + - -0.849753 + - 0.817279 + - - 3.805962 + - -0.719297 + - -0.941172 + - - 2.290374 + - 1.281125 + - -0.783171 + - - 2.294491 + - 1.152498 + - 0.962221 + - - 1.243201 + - -1.109008 + - 0.7994329999999998 + - - 1.239226 + - -0.980758 + - -0.9478339999999998 + - - -0.241462 + - 1.035644 + - -0.793929 + - - -0.24733399999999994 + - 0.903325 + - 0.952789 + - - -1.310911 + - -1.349331 + - 0.79186 + - - -1.3007 + - -1.240648 + - -0.959122 + - - -2.883287 + - 0.881432 + - -1.024601 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Pentanol.yml b/input/reference_sets/main/1-Pentanol.yml index 7250b94589..2c7b196ff0 100644 --- a/input/reference_sets/main/1-Pentanol.yml +++ b/input/reference_sets/main/1-Pentanol.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {1,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -69.54536766542365 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.935409 + - -0.504152 + - -0.108444 + - - 1.781241 + - 0.413954 + - 0.270739 + - - 0.432865 + - -0.091226 + - -0.227243 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class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propanethiol.yml b/input/reference_sets/main/1-Propanethiol.yml index f857c4a8d4..f63c2b97cf 100644 --- a/input/reference_sets/main/1-Propanethiol.yml +++ b/input/reference_sets/main/1-Propanethiol.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {1,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.58072383467082 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.406323 + - -0.074195 + - -0.010527 + - - 1.000239 + - 0.508128 + - 0.072291 + - - -0.070447 + - -0.562821 + - -0.075031 + - - -1.773688 + - 0.04653 + - 0.077502 + - - 3.160648 + - 0.706807 + - 0.09324999999999999 + - - 2.5749 + - -0.808276 + - 0.7806249999999999 + - - 2.572014 + - -0.573285 + - -0.967974 + - - 0.8650709999999999 + - 1.260013 + - -0.710307 + - - 0.859827 + - 1.024297 + - 1.024531 + - - 0.025231999999999994 + - -1.306519 + - 0.719039 + - - 0.037027 + - -1.09334 + - -1.022307 + - - -1.749522 + - 0.858535 + - -0.987709 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propanol.yml b/input/reference_sets/main/1-Propanol.yml index f13392ee00..088b3b7974 100644 --- a/input/reference_sets/main/1-Propanol.yml +++ b/input/reference_sets/main/1-Propanol.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {1,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -59.901631889293924 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.535757 + - -0.517186 + - -0.127889 + - - 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p0 c0 {2,S} 8 H u0 p0 c0 {3,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 63.825085640012375 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.188475 + - -0.153315 + - 0.0 + - - -0.212866 + - 0.385503 + - -1.0e-06 + - - -1.3075619999999997 + - -0.32193 + - 1.0e-06 + - - 1.73243 + - 0.198383 + - 0.879598 + - - 1.732429 + - 0.198378 + - -0.8796009999999999 + - - 1.192973 + - -1.242199 + - 2.9999999999999992e-06 + - - -0.305555 + - 1.476032 + - -2.9999999999999992e-06 + - - -2.371241 + - -0.139641 + - 2.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propynyl anion.yml b/input/reference_sets/main/1-Propynyl anion.yml index 75b8a93159..ab39d1faef 100644 --- a/input/reference_sets/main/1-Propynyl anion.yml +++ b/input/reference_sets/main/1-Propynyl anion.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 66.6967136081116 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.131312 + - -7.399999999999997e-05 + - 0.000273 + - - 0.335714 + - 6.5e-05 + - -8.199999999999999e-05 + - - 1.5703889999999998 + - 8.4e-05 + - -0.000253 + - - -1.550196 + - -0.143307 + - 1.006021 + - - -1.550707 + - 0.9423649999999999 + - -0.378449 + - - -1.550542 + - -0.799464 + - -0.626421 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1-Propynyl.yml b/input/reference_sets/main/1-Propynyl.yml index c9aaa699f5..ed16d155c7 100644 --- a/input/reference_sets/main/1-Propynyl.yml +++ b/input/reference_sets/main/1-Propynyl.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 125.38135015511381 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.128175 + - -0.030835 + - -0.000128 + - - -0.31193 + - 0.131217 + - -0.001845 + - - -1.549124 + - -0.06391 + - 0.001144 + - - 1.575094 + - 0.42134 + - 0.886499 + - - 1.36529 + - -1.098885 + - 0.014107999999999999 + - - 1.574536 + - 0.3974259999999999 + - -0.898826 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/11-Dichloroethane.yml b/input/reference_sets/main/11-Dichloroethane.yml index 1777c262b3..287f75a489 100644 --- a/input/reference_sets/main/11-Dichloroethane.yml +++ b/input/reference_sets/main/11-Dichloroethane.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {4,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.92743380834361 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1999999999999997e-05 + - 1.7288929999999998 + - -0.145218 + - - -7.0e-06 + - 0.333306 + - 0.427167 + - - 1.464087 + - -0.559628 + - -0.066295 + - - -1.464008 + - -0.55967 + - -0.066494 + - - -0.888225 + - 2.262225 + - 0.194073 + - - 0.888188 + - 2.26225 + - 0.19419299999999998 + - - 8.6e-05 + - 1.6947659999999996 + - -1.233835 + - - -8.1e-05 + - 0.331312 + - 1.512247 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/11-Dichloroethene.yml b/input/reference_sets/main/11-Dichloroethene.yml index 0f0ce0a469..e0b1637b42 100644 --- a/input/reference_sets/main/11-Dichloroethene.yml +++ b/input/reference_sets/main/11-Dichloroethene.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {3,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.1753917381414045 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -9.0e-06 + - -1.739338 + - 0.0 + - - -2.0e-06 + - -0.42020699999999994 + - 0.0 + - - -1.448518 + - 0.515716 + - 0.0 + - - 1.448523 + - 0.515702 + - 0.0 + - - 0.931947 + - -2.285589 + - 0.0 + - - -0.93197 + - -2.28558 + - 0.0 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/11-Difluoroethane.yml b/input/reference_sets/main/11-Difluoroethane.yml index 4be36ef92b..ba20167c06 100644 --- a/input/reference_sets/main/11-Difluoroethane.yml +++ b/input/reference_sets/main/11-Difluoroethane.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {4,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -120.62481151890529 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.367828 + - 1.0e-06 + - 0.092095 + - - 0.065762 + - 5.9999999999999985e-06 + - -0.354044 + - - 0.713045 + - -1.094826 + - 0.132627 + - - 0.713107 + - 1.094703 + - 0.132847 + - - -1.4101939999999995 + - -0.00010699999999999997 + - 1.1810299999999998 + - - -1.871873 + - -0.887368 + - -0.289264 + - - -1.871824 + - 0.887475 + - -0.289086 + - - 0.192161 + - 0.00011099999999999999 + - -1.440291 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - F + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/11-Difluoroethene.yml b/input/reference_sets/main/11-Difluoroethene.yml index b9ea0bc488..3191d47f0a 100644 --- a/input/reference_sets/main/11-Difluoroethene.yml +++ b/input/reference_sets/main/11-Difluoroethene.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {3,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -83.91513516258894 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.377898 + - - 0.0 + - 0.0 + - 0.064309 + - - 1.073917 + - 0.0 + - -0.6926349999999999 + - - -1.073917 + - 0.0 + - -0.6926349999999999 + - - 0.936064 + - 0.0 + - 1.912091 + - - -0.936064 + - 0.0 + - 1.912091 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 1 + - 1 + symbols: + - C + - C + - F + - F + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/11-Dimethoxyethane.yml b/input/reference_sets/main/11-Dimethoxyethane.yml index 5feeeb2d79..dab10c1b01 100644 --- a/input/reference_sets/main/11-Dimethoxyethane.yml +++ b/input/reference_sets/main/11-Dimethoxyethane.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -92.8273762238395 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.544335 + - 1.7956319999999995 + - 0.00735 + - - 0.007341 + - 0.399979 + - 0.23370099999999994 + - - -1.3110669999999998 + - 0.377601 + - -0.18448 + - - -1.987899 + - -0.82384 + - 0.10373099999999999 + - - 0.728269 + - -0.564744 + - -0.501658 + - - 1.8781899999999998 + - -1.046085 + - 0.139579 + - - -0.022994 + - 2.517305 + - 0.59456 + - - 0.456914 + - 2.045233 + - -1.049916 + - - 1.592726 + - 1.854207 + - 0.301427 + - - 0.065442 + - 0.125426 + - 1.3041959999999997 + - - -3.025738 + - -0.681695 + - -0.191781 + - - -1.949674 + - -1.047621 + - 1.177812 + - - -1.563747 + - -1.664749 + - -0.449567 + - - 2.29566 + - -1.8282249999999998 + - -0.492455 + - - 2.637143 + - -0.265649 + - 0.273773 + - - 1.641753 + - -1.473049 + - 1.123162 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/111-Trichloroethane.yml b/input/reference_sets/main/111-Trichloroethane.yml index 1e10e1d69f..6f445355ae 100644 --- a/input/reference_sets/main/111-Trichloroethane.yml +++ b/input/reference_sets/main/111-Trichloroethane.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {4,S} 8 H u0 p0 c0 {4,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -33.84502680231645 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.002173 + - 0.003042 + - 1.76161 + - - -0.000292 + - 0.000462 + - 0.248751 + - - -0.959001 + - 1.370226 + - -0.368727 + - - 1.6672379999999998 + - 0.144931 + - -0.363342 + - - -0.706917 + - -1.5167199999999998 + - -0.3636 + - - -1.025769 + - -0.08539 + - 2.122266 + - - 0.431814 + - 0.934275 + - 2.122312 + - - 0.586103 + - -0.83788 + - 2.125519 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - Cl + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Butadiene.yml b/input/reference_sets/main/12-Butadiene.yml index 993e4be2c1..939a64c227 100644 --- a/input/reference_sets/main/12-Butadiene.yml +++ b/input/reference_sets/main/12-Butadiene.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 39.80778448557787 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.929256 + - -0.213862 + - -0.000198 + - - 0.688713 + - 0.175348 + - 9.5e-05 + - - -0.553513 + - 0.558803 + - 0.000383 + - - -1.735341 + - -0.368317 + - 2.9999999999999992e-06 + - - 2.465061 + - -0.380076 + - -0.927745 + - - 2.465206 + - -0.381017 + - 0.927095 + - - -0.756244 + - 1.626423 + - 0.0009379999999999998 + - - -1.418325 + - -1.410256 + - -0.000556 + - - -2.359195 + - -0.196476 + - 0.88012 + - - -2.359332 + - -0.195572 + - -0.87984 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Butanediamine.yml b/input/reference_sets/main/12-Butanediamine.yml index a498dc9261..f588edf3d9 100644 --- a/input/reference_sets/main/12-Butanediamine.yml +++ b/input/reference_sets/main/12-Butanediamine.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {1,S} 18 H u0 p0 c0 {1,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.110295665884726 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.53019 + - 0.090898 + - -0.251314 + - - 1.2307349999999997 + - 0.7014 + - 0.255198 + - - -0.027777 + - -0.033069 + - -0.215297 + - - -0.104653 + - -1.435721 + - 0.186211 + - - -1.29313 + - 0.677841 + - 0.275317 + - - -2.546781 + - 0.132114 + - -0.212582 + - - 2.666551 + - -0.92665 + - 0.120628 + - - 3.393245 + - 0.67412 + - 0.072438 + - - 2.544957 + - 0.052739 + - -1.343575 + - - 1.168944 + - 1.744261 + - -0.070702 + - - 1.234457 + - 0.72179 + - 1.3513199999999999 + - - -0.044129999999999996 + - -0.022251 + - -1.312103 + - - 0.058545 + - -1.5262299999999998 + - 1.182518 + - - 0.5904479999999999 + - -1.9970109999999996 + - -0.285048 + - - -1.241464 + - 1.7360689999999996 + - 0.007615 + - - -1.303541 + - 0.638863 + - 1.371437 + - - -2.520464 + - -0.8751929999999999 + - -0.10237 + - - -2.6396729999999997 + - 0.309922 + - -1.204661 + isotopes: + - 12 + - 12 + - 12 + - 14 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - N + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Diaminopropane.yml b/input/reference_sets/main/12-Diaminopropane.yml index b94cb00556..ea9bca95ab 100644 --- a/input/reference_sets/main/12-Diaminopropane.yml +++ b/input/reference_sets/main/12-Diaminopropane.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {1,S} 15 H u0 p0 c0 {1,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.951200338692825 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.757883 + - -0.71241 + - 0.00517 + - - -0.475385 + - 0.036184 + - -0.319374 + - - -0.529617 + - 1.382461 + - 0.23174 + - - 0.738708 + - -0.672573 + - 0.267772 + - - 1.967689 + - 0.020236 + - -0.105294 + - - -1.8917519999999997 + - -0.77692 + - 1.086871 + - - -1.7408279999999998 + - -1.722068 + - -0.410832 + - - -2.6247479999999994 + - -0.193816 + - -0.409291 + - - -0.348881 + - 0.038903 + - -1.416324 + - - -1.209622 + - 1.9495439999999997 + - -0.255901 + - - 0.3799999999999999 + - 1.815969 + - 0.127515 + - - 0.650481 + - -0.644933 + - 1.3568459999999998 + - - 0.719955 + - -1.7265159999999997 + - -0.041521 + - - 2.203184 + - -0.162393 + - -1.071828 + - - 2.747103 + - -0.285115 + - 0.45905899999999994 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Dichloroethane.yml b/input/reference_sets/main/12-Dichloroethane.yml index 0becd130ae..dbc789fbfc 100644 --- a/input/reference_sets/main/12-Dichloroethane.yml +++ b/input/reference_sets/main/12-Dichloroethane.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {4,S} 8 H u0 p0 c0 {4,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -32.053496848763835 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.490051 + - -0.575271 + - 5.1e-05 + - - -2.160157 + - 0.066467 + - 5.2e-05 + - - 0.490051 + - 0.575271 + - 5.1e-05 + - - 2.160157 + - -0.066467 + - 5.2e-05 + - - -0.377002 + - -1.191599 + - 0.888215 + - - -0.377002 + - -1.191599 + - -0.8881129999999998 + - - 0.377002 + - 1.191599 + - -0.8881129999999998 + - - 0.377002 + - 1.191599 + - 0.888215 + isotopes: + - 12 + - 35 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - Cl + - C + - Cl + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Difluoroacetylene.yml b/input/reference_sets/main/12-Difluoroacetylene.yml index 9e8745fd94..27fc607043 100644 --- a/input/reference_sets/main/12-Difluoroacetylene.yml +++ b/input/reference_sets/main/12-Difluoroacetylene.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {4,T} 4 C u0 p0 c0 {2,S} {3,T} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.1572515880658696 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 4.0e-06 + - -0.003351 + - 1.869051 + - - -4.0e-06 + - 0.003359 + - 0.590805 + - - -4.0e-06 + - 0.003356 + - -0.590805 + - - 4.0e-06 + - -0.0033649999999999995 + - -1.869051 + isotopes: + - 19 + - 12 + - 12 + - 19 + symbols: + - F + - C + - C + - F wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Difluoroethane.yml b/input/reference_sets/main/12-Difluoroethane.yml index 4d674b0996..d9a712226f 100644 --- a/input/reference_sets/main/12-Difluoroethane.yml +++ b/input/reference_sets/main/12-Difluoroethane.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {4,S} 8 H u0 p0 c0 {4,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -107.2999333761418 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.682636 + - -0.31310299999999996 + - 0.505131 + - - 1.443278 + - 0.164103 + - -0.542489 + - - -0.682636 + - 0.31310299999999996 + - 0.505131 + - - -1.443278 + - -0.164103 + - -0.542489 + - - 0.60701 + - -1.3983629999999998 + - 0.404624 + - - 1.194848 + - -0.067054 + - 1.440025 + - - -0.60701 + - 1.3983629999999998 + - 0.404624 + - - -1.194848 + - 0.067054 + - 1.440025 + isotopes: + - 12 + - 19 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - F + - C + - F + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Dimethoxyethane.yml b/input/reference_sets/main/12-Dimethoxyethane.yml index 0f0573d2e1..4fa5b87063 100644 --- a/input/reference_sets/main/12-Dimethoxyethane.yml +++ b/input/reference_sets/main/12-Dimethoxyethane.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -82.97469220124424 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.962329 + - -0.116851 + - 0.00027 + - - 1.711482 + - 0.513805 + - 0.000228 + - - 0.644292 + - -0.39614 + - 0.000286 + - - -0.6443089999999999 + - 0.39612 + - 0.00023599999999999996 + - - -1.7114979999999997 + - -0.513824 + - 0.000295 + - - -2.9623459999999997 + - 0.11682999999999998 + - 0.000258 + - - 3.094897 + - -0.7456629999999999 + - -0.890054 + - - 3.094898 + - -0.745541 + - 0.890681 + - - 3.7233859999999996 + - 0.662078 + - 0.000216 + - - 0.68011 + - -1.043584 + - 0.887435 + - - 0.68011 + - -1.043698 + - -0.886779 + - - -0.680127 + - 1.043565 + - -0.8869119999999998 + - - -0.6801259999999998 + - 1.043678 + - 0.8873019999999999 + - - -3.723402 + - -0.662099 + - 0.0003089999999999999 + - - -3.094912999999999 + - 0.7456379999999999 + - 0.890586 + - - -3.0949159999999996 + - 0.745526 + - -0.890149 + isotopes: + - 12 + - 16 + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Ethanedithiol.yml b/input/reference_sets/main/12-Ethanedithiol.yml index e21714f51f..add9085b0d 100644 --- a/input/reference_sets/main/12-Ethanedithiol.yml +++ b/input/reference_sets/main/12-Ethanedithiol.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {2,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.102674491624012 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.7774929999999998 + - -0.431364 + - 0.098059 + - - 0.674741 + - 0.936433 + - -0.351622 + - - -0.674703 + - 0.9363509999999999 + - 0.3515039999999999 + - - -1.77733 + - -0.431521 + - -0.098256 + - - 1.136388 + - -1.384254 + - -0.591114 + - - 1.22351 + - 1.837954 + - -0.071008 + - - 0.5477 + - 0.951466 + - -1.4334029999999998 + - - -0.547663 + - 0.951333 + - 1.433286 + - - -1.2235539999999998 + - 1.837838 + - 0.070942 + - - -1.136137 + - -1.3843919999999998 + - 0.590861 + isotopes: + - 32 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - S + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/12-Propadienyl anion.yml b/input/reference_sets/main/12-Propadienyl anion.yml index b0c9dc5b08..b6d17f0e9f 100644 --- a/input/reference_sets/main/12-Propadienyl anion.yml +++ b/input/reference_sets/main/12-Propadienyl anion.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 68.83723477120769 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.233188 + - 0.022307 + - 0.0 + - - 0.11393 + - -0.001773 + - 0.0 + - - 1.379543 + - -0.145339 + - 0.0 + - - -1.8012939999999995 + - 0.023365 + - -0.925895 + - - -1.8012939999999995 + - 0.023365 + - 0.925895 + - - 2.022147 + - 0.7374789999999999 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/13-Benzodithiole-2-thione.yml b/input/reference_sets/main/13-Benzodithiole-2-thione.yml index f0a047367b..45b6639688 100644 --- a/input/reference_sets/main/13-Benzodithiole-2-thione.yml +++ b/input/reference_sets/main/13-Benzodithiole-2-thione.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {9,S} 14 H u0 p0 c0 {7,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 59.85160626103372 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.308186 + - -2.0e-05 + - 4.0e-06 + - - 1.679227 + - -1.1999999999999997e-05 + - 2.0e-06 + - - 0.722774 + - 1.4511919999999998 + - 1.0e-06 + - - -0.849474 + - 0.696844 + - -1.0e-06 + - - -2.049116 + - 1.397892 + - -2.9999999999999992e-06 + - - -3.240436 + - 0.6954759999999998 + - -5.0e-06 + - - -3.240444 + - -0.695443 + - -5.0e-06 + - - -2.049132 + - -1.397872 + - -4.0e-06 + - - -0.849482 + - -0.696838 + - -2.0e-06 + - - 0.722757 + - -1.4512039999999995 + - 0.0 + - - -2.048908 + - 2.4802349999999995 + - -2.0e-06 + - - -4.177937 + - 1.235511 + - -5.9999999999999985e-06 + - - -4.177951 + - -1.2354659999999997 + - -7.0e-06 + - - -2.048937 + - -2.4802149999999994 + - -4.0e-06 + isotopes: + - 32 + - 12 + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - S + - C + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/13-Butadiene.yml b/input/reference_sets/main/13-Butadiene.yml index dc46a2b265..7041655735 100644 --- a/input/reference_sets/main/13-Butadiene.yml +++ b/input/reference_sets/main/13-Butadiene.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 27.87616619691217 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8350169999999995 + - -0.112366 + - 0.0 + - - 0.608829 + - 0.399888 + - 0.0 + - - -0.6088309999999998 + - -0.39989999999999987 + - 0.0 + - - -1.835018 + - 0.11235299999999997 + - 0.0 + - - 2.713565 + - 0.519337 + - 0.0 + - - 1.997741 + - -1.184552 + - 0.0 + - - 0.47797299999999987 + - 1.4786369999999998 + - 0.0 + - - -0.477974 + - -1.47865 + - 0.0 + - - -2.7135659999999997 + - -0.51935 + - 0.0 + - - -1.9977429999999998 + - 1.184539 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/13-Butadiyne.yml b/input/reference_sets/main/13-Butadiyne.yml index 742da9268b..6c94d51fb3 100644 --- a/input/reference_sets/main/13-Butadiyne.yml +++ b/input/reference_sets/main/13-Butadiyne.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {4,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 111.49363744806367 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.886172 + - - 0.0 + - 0.0 + - 0.6862739999999999 + - - 0.0 + - 0.0 + - -0.6862739999999999 + - - 0.0 + - 0.0 + - -1.886172 + - - 0.0 + - 0.0 + - 2.9498759999999997 + - - 0.0 + - 0.0 + - -2.9498759999999997 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/13-Dithiane-2-thione.yml b/input/reference_sets/main/13-Dithiane-2-thione.yml index 163bce9f30..db63eaade3 100644 --- a/input/reference_sets/main/13-Dithiane-2-thione.yml +++ b/input/reference_sets/main/13-Dithiane-2-thione.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {5,S} 10 H u0 p0 c0 {5,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.667519261188794 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.303132 + - 4.7e-05 + - -2.1e-05 + - - 0.678586 + - 1.4e-05 + - -5.0e-06 + - - -0.274888 + - 1.458778 + - 0.06328 + - - -1.874544 + - 0.6952009999999998 + - -0.30413099999999993 + - - -1.874509 + - -0.6952779999999998 + - 0.304175 + - - -0.27483 + - -1.45879 + - -0.063271 + - - -2.657473 + - 1.3188989999999998 + - 0.126878 + - - -2.00669 + - 0.653644 + - -1.385495 + - - -2.6574209999999994 + - -1.319008 + - -0.126817 + - - -2.006634 + - -0.653727 + - 1.385542 + isotopes: + - 32 + - 12 + - 32 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - S + - C + - C + - S + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/13-Propanedithiol.yml b/input/reference_sets/main/13-Propanedithiol.yml index 1d1f8a80ee..239bb6f392 100644 --- a/input/reference_sets/main/13-Propanedithiol.yml +++ b/input/reference_sets/main/13-Propanedithiol.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {1,S} 13 H u0 p0 c0 {2,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -10.39081664351126 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.989256 + - -0.639763 + - 0.198507 + - - -1.014016 + - 0.513917 + - -0.8126079999999998 + - - -0.002302 + - 1.35627 + - -0.048279 + - - 1.014217 + - 0.574954 + - 0.7740909999999999 + - - 2.065938 + - -0.561174 + - -0.178851 + - - -2.548783 + - 0.277022 + - 0.9998779999999998 + - - -0.503058 + - -0.122878 + - -1.5366079999999998 + - - -1.69258 + - 1.155709 + - -1.372796 + - - -0.534715 + - 2.034899 + - 0.626668 + - - 0.525546 + - 1.9818289999999998 + - -0.773992 + - - 0.524577 + - 0.006948 + - 1.5634119999999996 + - - 1.7078389999999997 + - 1.2669229999999998 + - 1.251883 + - - 1.179083 + - -1.559953 + - -0.278995 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/135-Triazine.yml b/input/reference_sets/main/135-Triazine.yml index 7f815c9d33..076656f492 100644 --- a/input/reference_sets/main/135-Triazine.yml +++ b/input/reference_sets/main/135-Triazine.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {5,S} 9 H u0 p0 c0 {6,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 53.90593691611028 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.222622 + - 0.602664 + - 0.0 + - - 0.08433699999999998 + - 1.284062 + - 0.0 + - - -1.133283 + - 0.757382 + - 0.0 + - - -1.154294 + - -0.569083 + - 0.0 + - - -0.089316 + - -1.360181 + - 0.0 + - - 1.069976 + - -0.715155 + - 0.0 + - - 0.155468 + - 2.367186 + - 0.0 + - - -2.127842 + - -1.049102 + - 0.0 + - - 1.972386 + - -1.3183739999999997 + - 0.0 + isotopes: + - 14 + - 12 + - 14 + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - C + - N + - C + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/14-Butanedithiol.yml b/input/reference_sets/main/14-Butanedithiol.yml index df3bfca325..944d51e8e2 100644 --- a/input/reference_sets/main/14-Butanedithiol.yml +++ b/input/reference_sets/main/14-Butanedithiol.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {1,S} 16 H u0 p0 c0 {2,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.979959670927858 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.518314 + - 0.497051 + - 0.27926 + - - -1.230999 + - 0.142819 + - -0.955673 + - - -0.360618 + - -1.074496 + - -0.668454 + - - 0.360321 + - -1.069635 + - 0.675918 + - - 1.230693 + - 0.14973 + - 0.9543299999999998 + - - 2.5180059999999997 + - 0.495036 + - -0.28313 + - - -3.168042 + - -0.6699749999999998 + - 0.172546 + - - -1.700487 + - 0.04485699999999999 + - -1.933685 + - - -0.627697 + - 1.051723 + - -0.9893499999999998 + - - 0.374867 + - -1.143684 + - -1.474687 + - - -0.976577 + - -1.976166 + - -0.728241 + - - 0.9762859999999999 + - -1.970844 + - 0.742221 + - - -0.375164 + - -1.132998 + - 1.48263 + - - 0.627384 + - 1.05885 + - 0.981436 + - - 1.7001809999999997 + - 0.058844 + - 1.933025 + - - 3.167743 + - -0.671184 + - -0.167983 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/14-Difluorobenzene.yml b/input/reference_sets/main/14-Difluorobenzene.yml index eddbdea346..1be84953fd 100644 --- a/input/reference_sets/main/14-Difluorobenzene.yml +++ b/input/reference_sets/main/14-Difluorobenzene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {7,S} 12 H u0 p0 c0 {8,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -70.03827849998144 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.702804 + - 2.0e-06 + - 0.0 + - - 1.362043 + - 1.0e-06 + - 0.0 + - - 0.69312 + - 1.2082529999999998 + - 0.0 + - - -0.6931219999999999 + - 1.208252 + - 0.0 + - - -1.362043 + - -1.0e-06 + - 0.0 + - - -2.702804 + - -2.0e-06 + - 0.0 + - - -0.69312 + - -1.2082529999999998 + - 0.0 + - - 0.6931219999999999 + - -1.208252 + - 0.0 + - - 1.253769 + - 2.132911 + - 0.0 + - - -1.2537719999999997 + - 2.132909 + - 0.0 + - - -1.253769 + - -2.132911 + - 0.0 + - - 1.2537719999999997 + - -2.132909 + - 0.0 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 19 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - F + - C + - C + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/14-Dioxane.yml b/input/reference_sets/main/14-Dioxane.yml index 511495eefe..e4d988e69b 100644 --- a/input/reference_sets/main/14-Dioxane.yml +++ b/input/reference_sets/main/14-Dioxane.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {6,S} 14 H u0 p0 c0 {6,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -75.97399295209745 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.00052 + - -1.3774679999999997 + - -0.280946 + - - -1.161702 + - -0.733247 + - 0.195595 + - - -1.162262 + - 0.7323629999999998 + - -0.195581 + - - -0.000524 + - 1.3774679999999997 + - 0.280946 + - - 1.161699 + - 0.733247 + - -0.195595 + - - 1.162259 + - -0.7323629999999998 + - 0.195581 + - - -1.2165289999999995 + - -0.8209259999999999 + - 1.29005 + - - -2.016335 + - -1.250769 + - -0.24151799999999998 + - - -1.217168 + - 0.8200009999999998 + - -1.290036 + - - -2.017284 + - 1.249235 + - 0.241542 + - - 1.216525 + - 0.8209259999999999 + - -1.29005 + - - 2.016332 + - 1.250769 + - 0.24151799999999998 + - - 1.2171649999999998 + - -0.82 + - 1.290036 + - - 2.01728 + - -1.249235 + - -0.241542 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/15-Hexadiene.yml b/input/reference_sets/main/15-Hexadiene.yml index 37051a5379..a50d63d354 100644 --- a/input/reference_sets/main/15-Hexadiene.yml +++ b/input/reference_sets/main/15-Hexadiene.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.679487513963185 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.8510129999999996 + - -0.59625 + - -0.011948 + - - 1.919991 + - 0.335762 + - 0.117269 + - - 0.566087 + - 0.2946139999999999 + - -0.518404 + - - -0.566086 + - 0.29453399999999996 + - 0.518457 + - - -1.919989 + - 0.335792 + - -0.11721099999999997 + - - -2.8510159999999996 + - -0.596236 + - 0.011855 + - - 2.686041 + - -1.47885 + - -0.620889 + - - 3.8111 + - -0.51149 + - 0.481455 + - - 2.125307 + - 1.203546 + - 0.740582 + - - 0.445417 + - 1.167789 + - -1.169257 + - - 0.477608 + - -0.5894109999999998 + - -1.154543 + - - -0.477612 + - -0.589593 + - 1.154454 + - - -0.445411 + - 1.167605 + - 1.169449 + - - -2.125301 + - 1.203677 + - -0.740383 + - - -3.811102 + - -0.511391 + - -0.48153599999999996 + - - -2.68605 + - -1.4789349999999999 + - 0.620654 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1H-124-Triazole.yml b/input/reference_sets/main/1H-124-Triazole.yml index a13668ad34..ae35dea23f 100644 --- a/input/reference_sets/main/1H-124-Triazole.yml +++ b/input/reference_sets/main/1H-124-Triazole.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {4,S} 8 H u0 p0 c0 {5,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 47.30315554969168 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.43735 + - -1.096732 + - 0.0 + - - -1.113121 + - 0.030377999999999992 + - 0.0 + - - -0.354179 + - 1.154948 + - 0.0 + - - 0.867617 + - 0.6775219999999998 + - 0.0 + - - 0.833806 + - -0.662098 + - 0.0 + - - -2.191077 + - 0.044305 + - 0.0 + - - 1.7820319999999996 + - 1.249193 + - 0.0 + - - 1.592746 + - -1.319272 + - 0.0 + isotopes: + - 14 + - 12 + - 14 + - 12 + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - C + - N + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1H-Imidazole.yml b/input/reference_sets/main/1H-Imidazole.yml index 0526591565..2995944f42 100644 --- a/input/reference_sets/main/1H-Imidazole.yml +++ b/input/reference_sets/main/1H-Imidazole.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {5,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 33.70607456029187 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.994427 + - 0.513172 + - 0.0 + - - -0.102569 + - 1.2205509999999997 + - 0.0 + - - -1.124095 + - 0.3070389999999999 + - 0.0 + - - -0.629994 + - -0.9629229999999999 + - 0.0 + - - 0.732828 + - -0.8175409999999999 + - 0.0 + - - 1.99959 + - 0.904661 + - 0.0 + - - -2.156625 + - 0.615569 + - 0.0 + - - -1.106603 + - -1.927381 + - 0.0 + - - 1.40992 + - -1.557362 + - 0.0 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - N + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/1H-Pyrazole.yml b/input/reference_sets/main/1H-Pyrazole.yml index b79bc3269d..1e22fc68a4 100644 --- a/input/reference_sets/main/1H-Pyrazole.yml +++ b/input/reference_sets/main/1H-Pyrazole.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {5,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 44.56730870363412 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.999753 + - 0.408417 + - 0.0 + - - -0.080018 + - 1.194253 + - 0.0 + - - -1.09977 + - 0.353271 + - 0.0 + - - -0.670472 + - -0.986666 + - 0.0 + - - 0.6992469999999998 + - -0.905645 + - 0.0 + - - 1.910158 + - 0.8294089999999998 + - 0.0 + - - -2.107846 + - 0.736295 + - 0.0 + - - -1.271395 + - -1.879182 + - 0.0 + - - 1.463781 + - -1.664275 + - 0.0 + isotopes: + - 14 + - 14 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - C + - C + - C + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-(Methylthio)propane.yml b/input/reference_sets/main/2-(Methylthio)propane.yml index b78946e46f..85bdebffe7 100644 --- a/input/reference_sets/main/2-(Methylthio)propane.yml +++ b/input/reference_sets/main/2-(Methylthio)propane.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.25968230554211 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.935091 + - -1.497255 + - 0.259074 + - - -0.7140279999999998 + - -0.126964 + - -0.3653179999999999 + - - -1.9090359999999995 + - 0.790805 + - -0.139979 + - - 0.755958 + - 0.7241059999999999 + - 0.292632 + - - 2.07256 + - -0.36644 + - -0.27217 + - - -0.093204 + - -2.16703 + - 0.081489 + - - -1.078156 + - -1.407082 + - 1.337602 + - - -1.825438 + - -1.965267 + - -0.169062 + - - -0.553833 + - -0.240839 + - -1.441176 + - - -2.073837 + - 0.956332 + - 0.927198 + - - -1.763212 + - 1.759864 + - -0.618089 + - - -2.811564 + - 0.335359 + - -0.552336 + - - 3.0136979999999993 + - 0.133962 + - -0.048112 + - - 2.059046 + - -1.32642 + - 0.242771 + - - 2.010786 + - -0.524469 + - -1.349625 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Butanethiol.yml b/input/reference_sets/main/2-Butanethiol.yml index 52e0ca314a..a1edb0a346 100644 --- a/input/reference_sets/main/2-Butanethiol.yml +++ b/input/reference_sets/main/2-Butanethiol.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {1,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.328984697783223 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2219739999999997 + - 1.54899 + - 0.013684999999999998 + - - 0.241785 + - 0.43231 + - 0.34525399999999995 + - - 0.96611 + - -1.2121059999999997 + - 0.007807 + - - -1.110467 + - 0.640732 + - -0.336142 + - - -2.206487 + - -0.311152 + - 0.117316 + - - 2.175693 + - 1.401678 + - 0.519116 + - - 1.410407 + - 1.587531 + - -1.062101 + - - 0.8122219999999999 + - 2.51606 + - 0.31597699999999995 + - - 0.086699 + - 0.405218 + - 1.428035 + - - 1.176088 + - -1.014794 + - -1.301946 + - - -0.971967 + - 0.566056 + - -1.419699 + - - -1.421479 + - 1.67199 + - -0.138329 + - - -2.379817 + - -0.221619 + - 1.19249 + - - -1.9392919999999996 + - -1.34701 + - -0.093448 + - - -3.146044 + - -0.09035299999999998 + - -0.391072 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Butyne.yml b/input/reference_sets/main/2-Butyne.yml index 220135696d..18187af89a 100644 --- a/input/reference_sets/main/2-Butyne.yml +++ b/input/reference_sets/main/2-Butyne.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 36.13864864210698 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.056553 + - -0.000414 + - -0.000267 + - - 0.599296 + - -0.00015599999999999997 + - -0.000272 + - - -0.599203 + - 8.1e-05 + - -0.000242 + - - -2.05646 + - 0.000415 + - -0.000174 + - - 2.44604 + - 0.8741 + - -0.524221 + - - 2.445744 + - -0.891539 + - -0.495669 + - - 2.445865999999999 + - 0.016005 + - 1.019123 + - - -2.445612 + - 0.863886 + - -0.542375 + - - -2.4457229999999996 + - 0.038412 + - 1.018661 + - - -2.44604 + - -0.900764 + - -0.476725 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Butynedinitrile.yml b/input/reference_sets/main/2-Butynedinitrile.yml index 6bbe61cfc6..5a2873b464 100644 --- a/input/reference_sets/main/2-Butynedinitrile.yml +++ b/input/reference_sets/main/2-Butynedinitrile.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 C u0 p0 c0 {1,T} {3,S} 6 C u0 p0 c0 {2,T} {4,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 127.36243062102324 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 3.122674 + - - 0.0 + - 0.0 + - 1.9722529999999996 + - - 0.0 + - 0.0 + - 0.600231 + - - 0.0 + - 0.0 + - -0.600231 + - - 0.0 + - 0.0 + - -1.9722529999999996 + - - 0.0 + - 0.0 + - -3.122674 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 14 + symbols: + - N + - C + - C + - C + - C + - N wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Chlorobutane.yml b/input/reference_sets/main/2-Chlorobutane.yml index db68361bf2..8b64c93bc3 100644 --- a/input/reference_sets/main/2-Chlorobutane.yml +++ b/input/reference_sets/main/2-Chlorobutane.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -39.869731776725125 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.337888 + - 1.445407 + - -0.009301 + - - 0.272468 + - 0.432745 + - 0.357174 + - - 0.870852 + - -1.227618 + - -0.05920799999999998 + - - -1.059456 + - 0.6982099999999999 + - -0.325158 + - - -2.192933 + - -0.21428699999999995 + - 0.117243 + - - 1.50576 + - 1.454296 + - -1.087308 + - - 2.2818 + - 1.22169 + - 0.485948 + - - 1.013042 + - 2.442362 + - 0.29783 + - - 0.135301 + - 0.403013 + - 1.438551 + - - -0.917608 + - 0.633586 + - -1.407365 + - - -1.320543 + - 1.73875 + - -0.10526999999999997 + - - -2.3513229999999994 + - -0.146982 + - 1.196056 + - - -3.125202 + - 0.063849 + - -0.375613 + - - -1.97796 + - -1.2547459999999997 + - -0.126631 + isotopes: + - 12 + - 12 + - 35 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Chloroethanol.yml b/input/reference_sets/main/2-Chloroethanol.yml index 1c03473cae..2bab399b22 100644 --- a/input/reference_sets/main/2-Chloroethanol.yml +++ b/input/reference_sets/main/2-Chloroethanol.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {2,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -62.33951102714768 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4152459999999998 + - -0.27413 + - -0.066374 + - - 0.09892599999999999 + - 0.897597 + - 0.285147 + - - -1.204467 + - 0.443183 + - -0.335978 + - - -1.683632 + - -0.7578919999999999 + - 0.208452 + - - 0.413886 + - 1.8581299999999996 + - -0.117717 + - - 0.017459 + - 0.955517 + - 1.368263 + - - -1.9603379999999995 + - 1.203402 + - -0.125173 + - - -1.088542 + - 0.376058 + - -1.424447 + - - -1.021246 + - -1.4375 + - 0.058966 + isotopes: + - 35 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - Cl + - C + - C + - O + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Hydroxyethyl.yml b/input/reference_sets/main/2-Hydroxyethyl.yml index 728dce82de..4545e8c876 100644 --- a/input/reference_sets/main/2-Hydroxyethyl.yml +++ b/input/reference_sets/main/2-Hydroxyethyl.yml @@ -10,6 +10,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {1,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.935184260936789 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2297459999999998 + - -0.273661 + - 0.01459 + - - -0.010321 + - 0.533225 + - -0.026015 + - - -1.187642 + - -0.252098 + - -0.051199 + - - 1.269939 + - -1.2148509999999997 + - -0.518552 + - - 2.141441 + - 0.130953 + - 0.432729 + - - -0.050959 + - 1.13652 + - -0.9428329999999998 + - - -0.02739 + - 1.245524 + - 0.8105389999999999 + - - -1.155393 + - -0.8560139999999999 + - 0.692927 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methoxypropane.yml b/input/reference_sets/main/2-Methoxypropane.yml index cda25b222d..78e7d222a9 100644 --- a/input/reference_sets/main/2-Methoxypropane.yml +++ b/input/reference_sets/main/2-Methoxypropane.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -60.14400476150769 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.622955 + - -1.444424 + - -0.102404 + - - -0.418041 + - 0.006054 + - 0.31652 + - - 0.690845 + - 0.598639 + - -0.334095 + - - 1.941368 + - 0.122141 + - 0.07897799999999999 + - - -1.622822 + - 0.864679 + - -0.014428999999999999 + - - -0.760105 + - -1.5045629999999997 + - -1.184096 + - - 0.224424 + - -2.07259 + - 0.174657 + - - -1.510314 + - -1.854435 + - 0.382873 + - - -0.241982 + - 0.03885999999999999 + - 1.403033 + - - 2.046771 + - 0.167397 + - 1.1715649999999995 + - - 2.696571 + - 0.764679 + - -0.372257 + - - 2.126299 + - -0.909094 + - -0.244263 + - - -2.512064 + - 0.490409 + - 0.49497 + - - -1.80836 + - 0.851965 + - -1.090241 + - - -1.450953 + - 1.8962609999999998 + - 0.2926149999999999 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-1-butanethiol.yml b/input/reference_sets/main/2-Methyl-1-butanethiol.yml index 4ba42089a0..b7f0efaf80 100644 --- a/input/reference_sets/main/2-Methyl-1-butanethiol.yml +++ b/input/reference_sets/main/2-Methyl-1-butanethiol.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {5,S} 18 H u0 p0 c0 {1,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.66947362113435 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.980518 + - -1.345909 + - 0.078105 + - - 1.442887 + - -0.057441 + - -0.531761 + - - 0.556372 + - 0.769898 + - 0.400897 + - - 0.126828 + - 2.070682 + - -0.268493 + - - -0.6416569999999999 + - -0.009051 + - 0.953598 + - - -1.832854 + - -0.642042 + - -0.268836 + - - 1.18362 + - -2.061815 + - 0.291797 + - - 2.506047 + - -1.148378 + - 1.015695 + - - 2.681865 + - -1.834628 + - -0.599518 + - - 0.884874 + - -0.282266 + - -1.446058 + - - 2.283005 + - 0.570575 + - -0.8406359999999998 + - - 1.159473 + - 1.025754 + - 1.281864 + - - -0.44912699999999994 + - 2.697435 + - 0.415789 + - - -0.494433 + - 1.8687099999999996 + - -1.14328 + - - 0.997016 + - 2.642385 + - -0.5960509999999999 + - - -1.238195 + - 0.644994 + - 1.591898 + - - -0.315544 + - -0.841516 + - 1.575651 + - - -1.068352 + - -1.625487 + - -0.760114 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-1-propanamine.yml b/input/reference_sets/main/2-Methyl-1-propanamine.yml index 4d26daa6be..bb6722e9e8 100644 --- a/input/reference_sets/main/2-Methyl-1-propanamine.yml +++ b/input/reference_sets/main/2-Methyl-1-propanamine.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {1,S} 16 H u0 p0 c0 {1,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.625129061562777 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.7210809999999996 + - -0.7832729999999999 + - 0.00653 + - - -0.46028 + - 0.001863 + - -0.3404559999999999 + - - -0.585019 + - 1.455689 + - 0.101731 + - - 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b/input/reference_sets/main/2-Methyl-1-propanethiol.yml index e73eefaa4d..1d2f7c40fd 100644 --- a/input/reference_sets/main/2-Methyl-1-propanethiol.yml +++ b/input/reference_sets/main/2-Methyl-1-propanethiol.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {1,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.135590557002214 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.999023 + - -1.45931 + - -0.096107 + - - -0.8779569999999998 + - -0.002135 + - 0.333863 + - - -2.160569 + - 0.7652319999999999 + - 0.018336 + - - 0.307085 + - 0.699907 + - -0.329231 + - - 1.956511 + - 0.08232899999999999 + - 0.115049 + - - -1.872243 + - -1.926438 + - 0.362354 + - - -1.112981 + - -1.53374 + - -1.181965 + - - -0.122748 + - -2.038971 + - 0.196807 + - - -0.7141669999999999 + - 0.024976999999999996 + - 1.415524 + - - -3.019431 + - 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kcal/mol + value: -66.59506757737825 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.693638 + - 0.798836 + - 0.008156 + - - -0.44631799999999994 + - -0.007597999999999999 + - -0.3383269999999999 + - - -0.569893 + - -1.4529329999999998 + - 0.131232 + - - 0.784621 + - 0.6618489999999998 + - 0.250107 + - - 1.941915 + - -0.023356 + - -0.18946099999999996 + - - -1.6265 + - 1.824264 + - -0.361662 + - - -2.583214 + - 0.342516 + - -0.428898 + - - -1.8421449999999995 + - 0.8402109999999999 + - 1.091058 + - - -0.31992 + - -0.005684999999999999 + - -1.4259519999999999 + - - 0.326839 + - -2.021834 + - -0.11198699999999999 + - - -0.71434 + - -1.492244 + - 1.2152119999999997 + - - -1.426467 + - -1.94158 + - -0.337233 + - - 0.71377 + - 0.644396 + - 1.347584 + - - 0.8145559999999998 + - 1.7127239999999997 + - -0.066507 + - - 2.71105 + - 0.371344 + - 0.220753 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-12-propanediamine.yml b/input/reference_sets/main/2-Methyl-12-propanediamine.yml index 37681ef5fb..31487d6285 100644 --- a/input/reference_sets/main/2-Methyl-12-propanediamine.yml +++ b/input/reference_sets/main/2-Methyl-12-propanediamine.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {1,S} 18 H u0 p0 c0 {1,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.15159814187998 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.460605 + - -1.520632 + - -0.190204 + - - -0.429626 + - -0.008256 + - 0.030018999999999997 + - - -0.491802 + - 0.234789 + - 1.470766 + - - -1.647854 + - 0.635469 + - -0.6220539999999999 + - - 0.8456459999999999 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a/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml b/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml index 8b89a79dc6..58a28da49d 100644 --- a/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml +++ b/input/reference_sets/main/2-Methyl-2-(methylthio)propane.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.690601777341136 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.7969539999999999 + - 0.924545 + - 1.260793 + - - 0.663707 + - 0.082714 + - -0.005795 + - - -0.918097 + - -0.853904 + - -0.013079 + - - -2.168886 + - 0.440288 + - 0.012488 + - - 1.743793 + - -0.9991199999999999 + - -0.027328999999999996 + - - 0.7856359999999999 + - 0.963163 + - -1.247013 + - - 1.775385 + - 1.412736 + - 1.2797839999999998 + - - 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a/input/reference_sets/main/2-Methyl-2-butanethiol.yml +++ b/input/reference_sets/main/2-Methyl-2-butanethiol.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {5,S} 18 H u0 p0 c0 {1,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.565729418953776 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.123185 + - -0.8426269999999999 + - -1.452633 + - - -0.24440199999999995 + - -0.38681399999999994 + - 0.001403 + - - -0.9461 + - 1.3160299999999996 + - -0.071772 + - - -1.2087699999999997 + - -1.303213 + - 0.751164 + - - 1.118917 + - -0.395893 + - 0.711952 + - - 2.238952 + - 0.387392 + - 0.043414 + - - 0.478893 + - -0.15524 + - -2.047309 + - - 0.35136 + - -1.8264259999999999 + - -1.486981 + - - -1.106862 + - -0.922327 + - -1.917462 + - - -1.071988 + - 1.49082 + - 1.250991 + - - -0.834505 + - -2.330949 + - 0.7360419999999999 + - - -2.198281 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dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.047883706524534 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.2530379999999999 + - -0.802473 + - 0.334829 + - - 4.2e-05 + - -0.004688 + - -0.018191 + - - 0.001234 + - 0.195827 + - -1.471382 + - - 0.003816 + - 1.321983 + - 0.751822 + - - 1.247916 + - -0.81016 + - 0.335818 + - - -1.264724 + - -1.748581 + - -0.207464 + - - -2.154972 + - -0.245302 + - 0.067446 + - - -1.293715 + - -1.009784 + - 1.405777 + - - -0.810603 + - 0.7331049999999999 + - -1.751663 + - - 0.8165809999999999 + - 0.728101 + - -1.75102 + - - -0.878731 + - 1.915143 + - 0.499285 + - - 0.8901909999999998 + - 1.909706 + - 0.499984 + - - 0.002889 + - 1.159254 + - 1.8323199999999997 + - - 1.254213 + - -1.7563229999999999 + - -0.206467 + - - 2.153468 + - -0.258545 + - 0.069149 + - - 1.28647 + - -1.017714 + - 1.4067979999999998 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methyl-2-propanethiol.yml b/input/reference_sets/main/2-Methyl-2-propanethiol.yml index e9f3f26177..e5f725bb3e 100644 --- a/input/reference_sets/main/2-Methyl-2-propanethiol.yml +++ b/input/reference_sets/main/2-Methyl-2-propanethiol.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {1,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.281842776964044 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.836574 + - 0.722667 + - 1.253044 + - - 0.341434 + - 0.005155999999999999 + - 0.00011099999999999999 + - - -1.4983079999999998 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bf96c52bb5..bd5b1e0d18 100644 --- a/input/reference_sets/main/2-Methyl-2H-tetrazole.yml +++ b/input/reference_sets/main/2-Methyl-2H-tetrazole.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {5,S} 10 H u0 p0 c0 {6,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 72.22132994989703 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9947679999999999 + - 0.036973 + - 0.000136 + - - 0.550648 + - 0.01631 + - -5.7e-05 + - - -0.18903899999999998 + - 1.104916 + - 0.001064 + - - -1.405654 + - 0.593059 + - 0.0003589999999999999 + - - -1.3970129999999998 + - -0.7502629999999999 + - -0.001127 + - - -0.143364 + - -1.097984 + - -0.001369 + - - 2.351096 + - 0.551068 + - 0.8906 + - - 2.351302 + - 0.5531 + - -0.889069 + - - 2.3340319999999997 + - -0.994774 + - -0.001002 + - - -2.301116 + - 1.1903609999999998 + - 0.000917 + isotopes: + - 12 + - 14 + - 14 + - 12 + - 14 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - N + - C + - N + - N + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Methylpropanamide.yml b/input/reference_sets/main/2-Methylpropanamide.yml index 6d9093e585..eabd6abc73 100644 --- a/input/reference_sets/main/2-Methylpropanamide.yml +++ b/input/reference_sets/main/2-Methylpropanamide.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {2,S} 15 H u0 p0 c0 {2,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -66.15222030292152 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.369731 + - -1.165481 + - 0.358891 + - - 0.609775 + - 0.157316 + - 0.437321 + - - 1.327938 + - 1.261029 + - -0.336975 + - - -0.789627 + - -0.031617 + - -0.137445 + - - -1.818535 + - 0.196543 + - 0.7200019999999999 + - - 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+13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {1,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.453698445986 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.085737 + - 1.2631659999999998 + - -0.111863 + - - 0.399442 + - -1.9e-05 + - 0.389015 + - - 1.085683 + - -1.263256 + - -0.11180499999999997 + - - -1.388817 + - 1.0e-05 + - 0.016611 + - - 0.601601 + - 2.158364 + - 0.276855 + - - 1.057278 + - 1.308142 + - -1.203326 + - - 2.134504 + - 1.271968 + - 0.19603899999999994 + - - 0.41146399999999994 + - 5.9999999999999985e-06 + - 1.4819449999999998 + - - 0.601509 + - -2.158416 + - 0.276954 + - - 1.057223 + - -1.30828 + - -1.203266 + - - 2.13445 + - -1.272089 + - 0.19609799999999997 + - - -1.2660499999999997 + - -2.4999999999999998e-05 + - -1.318739 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/2-Propanol.yml b/input/reference_sets/main/2-Propanol.yml index f0c20c5cb1..1ad4f275fb 100644 --- a/input/reference_sets/main/2-Propanol.yml +++ b/input/reference_sets/main/2-Propanol.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {1,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -64.11267748211215 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.179919 + - -0.791829 + - 0.10243499999999998 + - - 0.002486 + - 0.044955 + - -0.3618339999999999 + - - -0.065112 + - 1.364492 + - 0.16057699999999997 + - - 1.328222 + - -0.533256 + - 0.089168 + - - -1.192882 + - -0.852613 + - 1.192587 + - - -2.125042 + - -0.35393 + - 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value: 83.89403674643519 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.251864 + - -5.0e-06 + - -4.0e-05 + - - -0.11434699999999998 + - 3.1e-05 + - -9.1e-05 + - - -1.331561 + - 6.2e-05 + - -0.000137 + - - 1.802591 + - 0.930496 + - -1.9e-05 + - - 1.802543 + - -0.930534 + - -1.9e-05 + - - -2.394873 + - 9.0e-05 + - -0.000177 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml b/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml index d708d3d197..e74372d4a4 100644 --- a/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml +++ b/input/reference_sets/main/22-Dimethyl-1-propanethiol.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {1,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + 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{6,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -41.17851806965983 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.9753889999999998 + - -1.201263 + - 0.838469 + - - -0.702244 + - -0.319668 + - -0.37875 + - - -1.805226 + - 0.724993 + - -0.53428 + - - 0.702255 + - 0.319662 + - -0.378743 + - - 1.80524 + - -0.725001 + - -0.534236 + - - 0.975379 + - 1.201277 + - 0.838467 + - - -1.942067 + - -1.698661 + - 0.738032 + - - -0.21800499999999998 + - -1.976566 + - 0.9629959999999997 + - - -1.007131 + - -0.609771 + - 1.756446 + - - -0.739768 + - -0.96373 + - -1.264989 + - - -1.877731 + - 1.3641529999999997 + - 0.34879 + - - -2.776773 + - 0.245032 + - -0.668289 + - - -1.6255389999999996 + - 1.366882 + - -1.399605 + - - 0.739795 + - 0.9637089999999999 + - -1.264991 + - - 1.877729 + - -1.364147 + - 0.348845 + - - 2.776789 + - -0.245043 + - -0.668235 + 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ScalarQuantity + units: kcal/mol + value: 20.015483749583755 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.004047 + - -1.340756 + - 0.000136 + - - -1.240131 + - -1.8e-05 + - 0.000268 + - - -0.004086 + - 1.340756 + - 0.000135 + - - 1.329275 + - 0.660843 + - -9.0e-06 + - - 1.329295 + - -0.660804 + - -8.0e-06 + - - -0.134414 + - -1.9703299999999995 + - -0.882518 + - - -0.134223 + - -1.970329 + - 0.88282 + - - -0.134281 + - 1.970326 + - 0.8828179999999998 + - - -0.134471 + - 1.970325 + - -0.88252 + - - 2.235653 + - 1.2541679999999997 + - -0.00010699999999999997 + - - 2.23569 + - -1.254102 + - -0.000105 + isotopes: + - 12 + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml b/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml index 2481369046..09ba0d4f84 100644 --- a/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml +++ b/input/reference_sets/main/3-Ethylsulphinyl-1-propene.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {7,S} 17 H u0 p0 c0 {7,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.67883486846853 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.434029 + - 1.174972 + - 0.171054 + - - 0.978893 + - 0.988231 + - -0.223753 + - - 0.609446 + - -0.776708 + - -0.388143 + - - 0.7407829999999997 + - -1.3757699999999997 + - 0.959957 + - - -1.18151 + - -0.622709 + - -0.7326859999999998 + - - -1.947637 + - 0.00039 + - 0.381628 + - - -2.690971 + - 1.089343 + - 0.258197 + - - 2.652656999999999 + - 2.235187 + - 0.30244 + - - 3.1087709999999995 + - 0.780487 + - -0.590692 + - - 2.640608 + - 0.663409 + - 1.111141 + - - 0.7553989999999999 + - 1.4473059999999998 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a/input/reference_sets/main/3-Methylenepentane.yml +++ b/input/reference_sets/main/3-Methylenepentane.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.4584288497876 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.577819 + - -0.022453 + - 4.799999999999999e-05 + - - 1.261898 + - 0.7382989999999998 + - 1.0e-05 + - - 0.0 + - -0.08804899999999999 + - 1.3e-05 + - - -1.2618969999999998 + - 0.7383 + - -2.3999999999999994e-05 + - - -2.577818 + - -0.022451999999999996 + - -2.3e-05 + - - 0.0 + - -1.415348 + - 4.6e-05 + - - 2.670578 + - -0.657708 + - -0.8826779999999999 + - - 3.418045 + - 0.673087 + - 4.2e-05 + - - 2.670553 + - -0.657661 + - 0.882812 + - - 1.2272249999999996 + - 1.404771 + - 0.8694399999999999 + - - 1.227249 + - 1.404725 + - -0.869457 + - - -1.227224 + 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calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.110570753483312 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.120661 + - 0.025673 + - -2.9999999999999992e-06 + - - 0.631509 + - 0.025421 + - -0.00013 + - - -0.030939 + - -1.097295 + - -0.0009059999999999998 + - - -1.365787 + - -0.7600619999999999 + - -0.000802 + - - -1.475108 + - 0.566454 + - 3.899999999999999e-05 + - - -0.25481 + - 1.139427 + - 0.000509 + - - 2.504769 + - 0.541675 + - -0.881234 + - - 2.504618 + - 0.540524 + - 0.881967 + - - 2.494135 + - -0.996558 + - -0.000638 + - - -2.478024 + - 0.9608979999999998 + - 0.000207 + - - -0.010270999999999999 + - 2.187062 + - 0.0012 + isotopes: + - 12 + - 12 + - 14 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - O + - C + - C + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/34-Dihydro-2H-pyran.yml b/input/reference_sets/main/34-Dihydro-2H-pyran.yml index 22823a0862..9dafb36b8c 100644 --- a/input/reference_sets/main/34-Dihydro-2H-pyran.yml +++ b/input/reference_sets/main/34-Dihydro-2H-pyran.yml @@ -15,13 +15,97 @@ adjacency_list: | 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.000378430263872 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.48676 + - -1.229358 + - 0.296937 + - - -0.8829429999999999 + - -1.008343 + - -0.32067399999999996 + - - -1.433226 + - 0.34604499999999994 + - 0.120939 + - - -0.339765 + - 1.372884 + - 0.059269 + - - 0.9381929999999999 + - 1.033667 + - -0.074393 + - - 1.418094 + - -0.231442 + - -0.099762 + - - 0.411437 + - -1.216685 + - 1.391206 + - - 0.9221789999999997 + - -2.179282 + - -0.009909999999999999 + - - -0.7853999999999998 + - -1.034338 + - -1.408782 + - - -1.547764 + - -1.823796 + - -0.030567 + - - -2.263439 + - 0.644263 + - -0.523782 + - - -1.842671 + - 0.278199 + - 1.134362 + - - -0.588081 + - 2.425202 + - 0.084632 + - - 1.734122 + - 1.759079 + - -0.184432 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -29.4061561397096 + value: -29.406156139709594 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/4-Methylene-2-oxetanone.yml b/input/reference_sets/main/4-Methylene-2-oxetanone.yml index a9b840901e..01c3e35906 100644 --- a/input/reference_sets/main/4-Methylene-2-oxetanone.yml +++ b/input/reference_sets/main/4-Methylene-2-oxetanone.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {6,S} 10 H u0 p0 c0 {6,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -45.87034542624788 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.208782 + - -0.187739 + - 0.0 + - - 1.044869 + - -0.006738999999999999 + - 0.0 + - - 0.053054 + - 1.148828 + - 0.0 + - - 0.042278 + - -0.9598709999999998 + - 0.0 + - - -0.948879 + - 0.029271 + - 0.0 + - - -2.248602 + - -0.155877 + - 0.0 + - - 0.08718699999999999 + - 1.7689 + - -0.8938279999999997 + - - 0.08718699999999999 + - 1.7689 + - 0.8938279999999997 + - - -2.912295 + - 0.69593 + - 0.0 + - - -2.669803 + - -1.151155 + - 0.0 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - C + - C + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/4-Methylthiazole.yml b/input/reference_sets/main/4-Methylthiazole.yml index 64e02fb116..3196c8eb60 100644 --- a/input/reference_sets/main/4-Methylthiazole.yml +++ b/input/reference_sets/main/4-Methylthiazole.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {5,S} 11 H u0 p0 c0 {6,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 27.104790688172713 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.42969 + - -0.166134 + - -7.5e-05 + - - 0.9427659999999998 + - -0.035405 + - -1.3e-05 + - - 0.04595499999999999 + - -1.058278 + - 0.000277 + - - -1.549462 + - -0.447252 + - 0.000239 + - - -0.9116849999999999 + - 1.14381 + - -0.000165 + - - 0.379535 + - 1.216855 + - -0.000264 + - - 2.73347 + - -1.212246 + - 0.00014799999999999994 + - - 2.852944 + - 0.321398 + - 0.87958 + - - 2.852834 + - 0.320991 + - -0.88001 + - - 0.247219 + - -2.116856 + - 0.000506 + - - -1.5618499999999995 + - 2.007335 + - -0.000321 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - N + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/4-Thiazolecarbonitrile.yml b/input/reference_sets/main/4-Thiazolecarbonitrile.yml index 4b2c6745d8..9c1939c27c 100644 --- a/input/reference_sets/main/4-Thiazolecarbonitrile.yml +++ b/input/reference_sets/main/4-Thiazolecarbonitrile.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {5,S} 9 H u0 p0 c0 {6,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 70.32868620504385 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.21934 + - -0.148485 + - 0.0 + - - 2.076485 + - -0.042811 + - 0.0 + - - 0.649027 + - 0.046375 + - 0.0 + - - -0.177953 + - -1.038153 + - 0.0 + - - -1.793199 + - -0.513228 + - 0.0 + - - -1.24862 + - 1.117063 + - 0.0 + - - 0.034152 + - 1.2696279999999998 + - 0.0 + - - 0.096879 + - -2.079719 + - 0.0 + - - -1.94865 + - 1.940214 + - 0.0 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 32 + - 12 + - 14 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - S + - C + - N + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml b/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml index f0a5baf80d..915f435044 100644 --- a/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml +++ b/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.746737805220974 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.147334 + - 0.006828 + - -0.003303 + - - 0.666099 + - 0.10626 + - -0.001268 + - - -0.017914 + - 1.1679999999999997 + - 0.030174 + - - -1.4233179999999999 + - 0.767772 + - 0.017243 + - - -1.388133 + - -0.7730829999999999 + - -0.028964999999999998 + - - 0.012884 + - -1.081702 + - -0.03736199999999999 + - - 2.484594999999999 + - -0.515526 + - -0.899685 + - - 2.579888 + - 1.002798 + - 0.026882 + - - 2.483466 + - -0.568384 + - 0.860552 + - - -1.925227 + - 1.147559 + - 0.9088589999999999 + - - -1.9240669999999997 + - 1.200351 + - -0.850661 + - - -1.836807 + - -1.191454 + - -0.930192 + - - -1.837898 + - -1.24471 + - 0.8450099999999998 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/5-Methylisoxazole.yml b/input/reference_sets/main/5-Methylisoxazole.yml index 56aecc16ee..48abc891bc 100644 --- a/input/reference_sets/main/5-Methylisoxazole.yml +++ b/input/reference_sets/main/5-Methylisoxazole.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {5,S} 11 H u0 p0 c0 {6,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.212548319181064 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.093855 + - 0.013540999999999997 + - 0.000126 + - - 0.6144099999999999 + - 0.107907 + - 0.000199 + - - -0.254938 + - 1.146393 + - -0.000852 + - - -1.52201 + - 0.514109 + - 5.0e-06 + - - -1.419103 + - -0.7819279999999997 + - 0.0014349999999999999 + - - -0.066704 + - -1.042387 + - 0.001562 + - - 2.444834 + - -0.524845 + - -0.881507 + - - 2.445049 + - -0.522845 + - 0.882892 + - - 2.530507 + - 1.010219 + - -0.001056 + - - -0.028041 + - 2.197663 + - -0.002049 + - - -2.504393 + - 0.960846 + - -0.000374 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetaldehyde.yml b/input/reference_sets/main/Acetaldehyde.yml index 71d8518ef7..d55e86bfdf 100644 --- a/input/reference_sets/main/Acetaldehyde.yml +++ b/input/reference_sets/main/Acetaldehyde.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {3,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -40.299425586140714 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.162091 + - -0.148596 + - 3.3e-05 + - - -0.234454 + - 0.395556 + - 5.0e-06 + - - -1.228722 + - -0.274831 + - -0.000732 + - - 1.69577 + - 0.22440699999999994 + - 0.878148 + - - 1.696274 + - 0.225605 + - -0.877265 + - - 1.154481 + - -1.236633 + - -0.0007119999999999999 + - - -0.307982 + - 1.50384 + - 0.000734 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetaldoxime.yml b/input/reference_sets/main/Acetaldoxime.yml index 8840fab615..a824339784 100644 --- a/input/reference_sets/main/Acetaldoxime.yml +++ b/input/reference_sets/main/Acetaldoxime.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {1,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.9203350540673605 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.828241 + - -0.094066 + - 5.0e-06 + - - 0.415077 + - 0.373998 + - 9.1e-05 + - - -0.532793 + - -0.462479 + - -0.00011799999999999998 + - - -1.771995 + - 0.16358 + - 7.0e-06 + - - 2.355365 + - 0.282936 + - 0.879515 + - - 2.355393 + - 0.283345 + - -0.8793119999999999 + - - 1.869706 + - -1.181972 + - -0.000247 + - - 0.200245 + - 1.443282 + - 0.0003369999999999999 + - - -2.3871689999999997 + - -0.571683 + - -0.00017499999999999997 + isotopes: + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - O + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetic acid.yml b/input/reference_sets/main/Acetic acid.yml index 944f5e80de..3a9122b2b9 100644 --- a/input/reference_sets/main/Acetic acid.yml +++ b/input/reference_sets/main/Acetic acid.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {1,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -102.94054979084817 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3878259999999998 + - -0.122781 + - 0.000492 + - - -0.09087 + - 0.12492499999999998 + - -0.002328 + - - -0.624747 + - 1.198834 + - -0.013104 + - - 1.9159369999999996 + - 0.825878 + - -0.00878 + - - 1.662667 + - -0.697195 + - 0.885627 + - - 1.6630999999999998 + - -0.714622 + - -0.87295 + - - -0.7888229999999999 + - -1.02642 + - 0.008912 + - - -1.72374 + - -0.787331 + - 0.006311 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 16 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - O + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetone.yml b/input/reference_sets/main/Acetone.yml index 69fac7cef7..8b57fd78a0 100644 --- a/input/reference_sets/main/Acetone.yml +++ b/input/reference_sets/main/Acetone.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -51.88445707856331 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.263275 + - -0.621573 + - 0.215385 + - - -0.009202 + - 0.181854 + - 0.084532 + - - -0.026428 + - 1.375763 + - 0.24273799999999998 + - - -1.258871 + - -0.595527 + - -0.255796 + - - 2.096164 + - 0.032954 + - 0.460658 + - - 1.147904 + - -1.381 + - 0.992279 + - - 1.469888 + - -1.149661 + - -0.718446 + - - -1.124935 + - -1.122868 + - -1.203201 + - - -2.110898 + - 0.076402 + - -0.32529899999999995 + - - -1.4469199999999998 + - -1.3541989999999997 + - 0.507525 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetonyl.yml b/input/reference_sets/main/Acetonyl.yml index e2f193ad87..2951aae415 100644 --- a/input/reference_sets/main/Acetonyl.yml +++ b/input/reference_sets/main/Acetonyl.yml @@ -11,6 +11,65 @@ adjacency_list: | 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {4,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.123655396021938 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.350294 + - -0.357463 + - -4.9999999999999996e-05 + - - -0.083993 + - 0.12239199999999999 + - -0.000736 + - - -0.36015 + - 1.3161159999999998 + - -0.002585 + - - -1.127629 + - -0.864456 + - 0.0008439999999999999 + - - 2.022129 + - 0.497449 + - -0.001398 + - - 1.545389 + - -0.975697 + - -0.879016 + - - 1.545458 + - -0.972976 + - 0.880809 + - - -2.156659 + - -0.531893 + - 0.000368 + - - -0.910191 + - -1.924898 + - 0.0024849999999999994 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetyl chloride.yml b/input/reference_sets/main/Acetyl chloride.yml index 2a85862061..ecaa0058aa 100644 --- a/input/reference_sets/main/Acetyl chloride.yml +++ b/input/reference_sets/main/Acetyl chloride.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {3,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -58.29134145697883 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.315277 + - -0.9920799999999999 + - -0.000134 + - - 0.469246 + - 0.241562 + - 0.0004809999999999999 + - - 0.828275 + - 1.362648 + - 0.002972 + - - -1.290526 + - -0.145964 + - -0.0031869999999999997 + - - 1.08277 + - -1.590205 + - -0.881205 + - - 2.365142 + - -0.708078 + - 0.002173 + - - 1.079708 + - -1.593188 + - 0.878089 + isotopes: + - 12 + - 12 + - 16 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - Cl + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Acetyl.yml b/input/reference_sets/main/Acetyl.yml index 0c0f99abc1..b9e9f76fd9 100644 --- a/input/reference_sets/main/Acetyl.yml +++ b/input/reference_sets/main/Acetyl.yml @@ -8,13 +8,57 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.595540419729565 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.163009 + - -0.099256 + - -1.1999999999999997e-05 + - - -0.24704199999999998 + - 0.430243 + - -3.899999999999999e-05 + - - -1.256469 + - -0.170179 + - 5.1e-05 + - - 1.677784 + - 0.289765 + - -0.878744 + - - 1.1745099999999997 + - -1.1914229999999997 + - 0.000109 + - - 1.677822 + - 0.28996 + - 0.878612 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -3.4784267734293204 + value: -3.47842677342932 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Acetylene.yml b/input/reference_sets/main/Acetylene.yml index 6ee7dce639..2d9576b1c5 100644 --- a/input/reference_sets/main/Acetylene.yml +++ b/input/reference_sets/main/Acetylene.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {2,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 54.94176275988443 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5973199999999999 + - - 0.0 + - 0.0 + - -0.5973199999999999 + - - 0.0 + - 0.0 + - 1.661335 + - - 0.0 + - 0.0 + - -1.661335 + isotopes: + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Adamantane.yml b/input/reference_sets/main/Adamantane.yml index a249ef3e1f..ef1f1f2a77 100644 --- a/input/reference_sets/main/Adamantane.yml +++ b/input/reference_sets/main/Adamantane.yml @@ -27,6 +27,150 @@ adjacency_list: | 25 H u0 p0 c0 {10,S} 26 H u0 p0 c0 {10,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.241993441806887 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -1.444678 + - 1.021364 + - - 0.0 + - -0.00011799999999999998 + - 1.535334 + - - 1.250954 + - 0.722316 + - 1.02147 + - - 1.253702 + - 0.723868 + - -0.511824 + - - 1.251102 + - -0.722254 + - -1.021359 + - - 0.0 + - -1.4476489999999997 + - -0.511936 + - - -1.251102 + - -0.722254 + - -1.021359 + - - -1.253702 + - 0.723868 + - -0.511824 + - - -1.250954 + - 0.722316 + - 1.02147 + - - 0.0 + - 1.444527 + - -1.021527 + - - -0.880278 + - -1.975423 + - 1.396664 + - - 0.880278 + - -1.975423 + - 1.396664 + - - 0.0 + - -0.000172 + - 2.628264 + - - 2.150814 + - 0.225507 + - 1.396798 + - - 1.270306 + - 1.750026 + - 1.396793 + - - 2.146074 + - 1.239091 + - -0.8760999999999999 + - - 1.270862 + - -0.733567 + - -2.115397 + - - 2.15081 + - -1.2417489999999998 + - -0.677741 + - - 0.0 + - -2.478031 + - -0.8763409999999999 + - - -1.270862 + - -0.733567 + - -2.115397 + - - -2.15081 + - -1.2417489999999998 + - -0.677741 + - - -2.146074 + - 1.239091 + - -0.8760999999999999 + - - -2.150814 + - 0.225507 + - 1.396798 + - - -1.270306 + - 1.750026 + - 1.396793 + - - 0.0 + - 1.466942 + - -2.115571 + - - 0.0 + - 2.483544999999999 + - -0.678195 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Allene.yml b/input/reference_sets/main/Allene.yml index 1d34bb45d8..ae4435e2a3 100644 --- a/input/reference_sets/main/Allene.yml +++ b/input/reference_sets/main/Allene.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 45.95999300448612 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.9999999999999992e-06 + - 0.0 + - 1.298668 + - - -2.0e-06 + - -1.0e-06 + - 0.0 + - - 0.0 + - -2.0e-06 + - -1.298668 + - - 0.9284289999999997 + - 2.0e-06 + - 1.857091 + - - -0.928436 + - -1.0e-06 + - 1.8570899999999995 + - - 2.0e-06 + - -0.928435 + - -1.8570899999999995 + - - -1.0e-06 + - 0.92843 + - -1.857091 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Allyl.yml b/input/reference_sets/main/Allyl.yml index d26ddf7a3a..db1e6fe8b2 100644 --- a/input/reference_sets/main/Allyl.yml +++ b/input/reference_sets/main/Allyl.yml @@ -10,6 +10,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 39.89671135361224 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.220323 + - 0.0 + - 0.196892 + - - 0.0 + - 0.0 + - -0.442433 + - - -1.220323 + - 0.0 + - 0.196892 + - - 1.2819309999999997 + - 0.0 + - 1.278541 + - - 2.147951 + - 0.0 + - -0.358379 + - - 0.0 + - 0.0 + - -1.528759 + - - -2.147951 + - 0.0 + - -0.358379 + - - -1.2819309999999997 + - 0.0 + - 1.278541 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Amidogen.yml b/input/reference_sets/main/Amidogen.yml index 5239f251aa..1c5af1e6fa 100644 --- a/input/reference_sets/main/Amidogen.yml +++ b/input/reference_sets/main/Amidogen.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 43.93324735914121 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.140766 + - - -0.80499 + - 0.0 + - -0.494214 + - - 0.80499 + - 0.0 + - -0.494214 + isotopes: + - 14 + - 1 + - 1 + symbols: + - N + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Aminomethyl.yml b/input/reference_sets/main/Aminomethyl.yml index 5fbcd6c54b..893dae82b8 100644 --- a/input/reference_sets/main/Aminomethyl.yml +++ b/input/reference_sets/main/Aminomethyl.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 36.716741748359404 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.724855 + - 0.087663 + - 0.0 + - - 0.651629 + - -0.091584 + - 0.0 + - - -1.240459 + - -0.105838 + - 0.929964 + - - -1.240459 + - -0.105838 + - -0.929964 + - - 1.130602 + - 0.20690499999999998 + - -0.833553 + - - 1.130602 + - 0.20690499999999998 + - 0.833553 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Aminomethylium.yml b/input/reference_sets/main/Aminomethylium.yml index 57bc272e70..25cc9f797d 100644 --- a/input/reference_sets/main/Aminomethylium.yml +++ b/input/reference_sets/main/Aminomethylium.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 177.1978674838981 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.670909 + - - 0.0 + - 0.0 + - -0.5976039999999999 + - - 0.942565 + - 0.0 + - 1.208229 + - - -0.942565 + - 0.0 + - 1.208229 + - - -0.864236 + - 0.0 + - -1.131884 + - - 0.864236 + - 0.0 + - -1.131884 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ammonia.yml b/input/reference_sets/main/Ammonia.yml index f0b1833594..9f0ba901c0 100644 --- a/input/reference_sets/main/Ammonia.yml +++ b/input/reference_sets/main/Ammonia.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.676589425856559 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 5.0e-06 + - -3.2e-05 + - -0.106875 + - - 0.171968 + - -0.9260069999999999 + - 0.2613 + - - 0.715951 + - 0.61181 + - 0.261402 + - - -0.887835 + - 0.314045 + - 0.261435 + isotopes: + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ammonium.yml b/input/reference_sets/main/Ammonium.yml index 721926c0b1..4c18e5bb46 100644 --- a/input/reference_sets/main/Ammonium.yml +++ b/input/reference_sets/main/Ammonium.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 149.52185636693002 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.4e-05 + - 4.4e-05 + - -4.0e-05 + - - 0.7684389999999999 + - -0.6741749999999999 + - -0.012019 + - - 0.325115 + - 0.880147 + - 0.40609399999999996 + - - -0.323776 + - 0.164783 + - -0.9556949999999997 + - - -0.76982 + - -0.37055499999999997 + - 0.561454 + isotopes: + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Aniline.yml b/input/reference_sets/main/Aniline.yml index 8d20a90ede..88460c6f80 100644 --- a/input/reference_sets/main/Aniline.yml +++ b/input/reference_sets/main/Aniline.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {1,S} 14 H u0 p0 c0 {1,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.328104811084827 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.321333 + - -1.4e-05 + - 0.066554 + - - -0.932133 + - -1.1999999999999997e-05 + - 0.006427 + - - -0.219545 + - -1.199841 + - 0.003866 + - - 1.1644749999999997 + - -1.194361 + - -0.003511 + - - 1.8697319999999997 + - -5.9999999999999985e-06 + - -0.007258999999999998 + - - 1.1644699999999997 + - 1.194346 + - -0.00353 + - - -0.219551 + - 1.199821 + - 0.0038459999999999996 + - - -2.7676909999999992 + - 0.835488 + - -0.271092 + - - -2.767687 + - -0.8355239999999998 + - -0.271078 + - - -0.7580609999999999 + - -2.140778 + - 0.011714 + - - 1.697029 + - -2.137527 + - -0.006576999999999999 + - - 2.951475 + - -4.0e-06 + - -0.013358 + - - 1.69702 + - 2.137514 + - -0.006611 + - - -0.75807 + - 2.140755 + - 0.011679999999999996 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Anisole.yml b/input/reference_sets/main/Anisole.yml index 20fc0ae63e..26eca678d2 100644 --- a/input/reference_sets/main/Anisole.yml +++ b/input/reference_sets/main/Anisole.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {8,S} 16 H u0 p0 c0 {5,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.991750937127946 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.747387 + - -0.322725 + - 0.000235 + - - 1.7472669999999997 + - 0.6666949999999999 + - 0.000182 + - - 0.45188099999999987 + - 0.27139 + - 0.000124 + - - 0.035594 + - -1.055168 + - 0.000113 + - - -1.324146 + - -1.345558 + - 5.1e-05 + - - -2.267796 + - -0.335436 + - 1.0e-06 + - - -1.842055 + - 0.988426 + - 1.1999999999999997e-05 + - - -0.496005 + - 1.2938229999999997 + - 7.3e-05 + - - 3.697738 + - 0.206214 + - 0.000274 + - - 2.687857 + - -0.954259 + - 0.892408 + - - 2.687938 + - -0.954273 + - -0.891934 + - - 0.751097 + - -1.864909 + - 0.000152 + - - -1.63942 + - -2.381634 + - 4.3e-05 + - - -3.323625 + - -0.571449 + - -4.7e-05 + - - -2.568615 + - 1.791427 + - -2.7e-05 + - - -0.151137 + - 2.319566 + - 8.3e-05 + isotopes: + - 12 + - 16 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Azanide.yml b/input/reference_sets/main/Azanide.yml index a64afad19b..dce782227f 100644 --- a/input/reference_sets/main/Azanide.yml +++ b/input/reference_sets/main/Azanide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 45.279682753928604 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.15209 + - - -0.794057 + - 0.0 + - -0.50668 + - - 0.794057 + - 0.0 + - -0.50668 + isotopes: + - 14 + - 1 + - 1 + symbols: + - N + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Benzaldehyde.yml b/input/reference_sets/main/Benzaldehyde.yml index 98255a8864..a5f3e7162c 100644 --- a/input/reference_sets/main/Benzaldehyde.yml +++ b/input/reference_sets/main/Benzaldehyde.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {8,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.403965907570254 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.204097 + - 0.243033 + - 0.0 + - - 1.32434 + - 1.319947 + - 0.0 + - - -0.03965599999999999 + - 1.098022 + - 1.0e-06 + - - -0.529248 + - -0.205939 + - 1.0e-06 + - - 0.353579 + - -1.279455 + - 0.0 + - - 1.7213509999999996 + - -1.056669 + - 0.0 + - - -1.986485 + - -0.463712 + - 0.0 + - - -2.834831 + - 0.388275 + - -4.0e-06 + - - 3.272264 + - 0.420743 + - -1.0e-06 + - - 1.709069 + - 2.331698 + - 1.0e-06 + - - -0.744277 + - 1.9199389999999996 + - 1.0e-06 + - - -0.035209 + - -2.291946 + - 0.0 + - - 2.409049 + - -1.892344 + - -1.0e-06 + - - -2.264675 + - -1.538284 + - 2.9999999999999992e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Benzenethiol.yml b/input/reference_sets/main/Benzenethiol.yml index 0ed91810c8..b0b1dd7056 100644 --- a/input/reference_sets/main/Benzenethiol.yml +++ b/input/reference_sets/main/Benzenethiol.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {1,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.367711888911135 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.271376 + - -0.082847 + - 0.000265 + - - 0.506828 + - 0.000646 + - 0.000146 + - - -0.192957 + - 1.2028049999999995 + - 0.000101 + - - -1.578609 + - 1.199652 + - 2.9999999999999992e-06 + - - -2.280501 + - 0.004432 + - -5.3e-05 + - - -1.582361 + - -1.1936559999999996 + - -1.0e-05 + - - -0.197603 + - -1.2001 + - 9.1e-05 + - - 2.497979 + - 1.235694 + - 0.000362 + - - 0.341117 + - 2.144893 + - 0.000141 + - - -2.110996 + - 2.142515 + - -3.0e-05 + - - -3.362546 + - 0.006452 + - -0.000131 + - - -2.11787 + - -2.134663 + - -5.2e-05 + - - 0.338424 + - -2.14139 + - 0.000127 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Benzyl.yml b/input/reference_sets/main/Benzyl.yml index 7ef45c2a94..fbfe9f81cf 100644 --- a/input/reference_sets/main/Benzyl.yml +++ b/input/reference_sets/main/Benzyl.yml @@ -16,6 +16,90 @@ adjacency_list: | 13 H u0 p0 c0 {7,S} 14 H u0 p0 c0 {7,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 52.13846533096042 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8267109999999998 + - -0.00054 + - 0.001004 + - - 1.126394 + - 1.203726 + - 0.0008119999999999998 + - - -0.250698 + - 1.21005 + - 0.000684 + - - -0.987774 + - -0.000351 + - 0.000744 + - - -0.250861 + - -1.210851 + - 0.00094 + - - 1.126231 + - -1.204712 + - 0.001067 + - - -2.388027 + - -0.000256 + - 0.0006149999999999999 + - - 2.9089539999999996 + - -0.000613 + - 0.001105 + - - 1.668008 + - 2.141493 + - 0.000763 + - - -0.7899809999999998 + - 2.149903 + - 0.000535 + - - -0.7902709999999997 + - -2.150631 + - 0.000989 + - - 1.667719 + - -2.142551 + - 0.001216 + - - -2.945126 + - -0.9273669999999999 + - 0.000661 + - - -2.945001 + - 0.92693 + - 0.000465 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Benzylide.yml b/input/reference_sets/main/Benzylide.yml index 205ad89f30..028fffc60a 100644 --- a/input/reference_sets/main/Benzylide.yml +++ b/input/reference_sets/main/Benzylide.yml @@ -1,27 +1,111 @@ RMG_version: 3.0.0 adjacency_list: | - 1 C u0 p0 c0 {2,D} {6,S} {10,S} - 2 C u0 p0 c0 {1,D} {3,S} {11,S} - 3 C u0 p0 c0 {2,S} {4,D} {12,S} - 4 C u0 p0 c0 {3,D} {5,S} {7,S} - 5 C u0 p0 c0 {4,S} {6,D} {13,S} - 6 C u0 p0 c0 {1,S} {5,D} {14,S} - 7 C u0 p1 c-1 {4,S} {8,S} {9,S} - 8 H u0 p0 c0 {7,S} - 9 H u0 p0 c0 {7,S} - 10 H u0 p0 c0 {1,S} - 11 H u0 p0 c0 {2,S} - 12 H u0 p0 c0 {3,S} - 13 H u0 p0 c0 {5,S} - 14 H u0 p0 c0 {6,S} + 1 C u0 p0 c0 {2,D} {3,S} {7,S} + 2 C u0 p0 c0 {1,D} {5,S} {10,S} + 3 C u0 p0 c0 {1,S} {6,D} {11,S} + 4 C u0 p0 c0 {5,D} {6,S} {8,S} + 5 C u0 p0 c0 {2,S} {4,D} {9,S} + 6 C u0 p0 c0 {3,D} {4,S} {12,S} + 7 C u0 p1 c-1 {1,S} {13,S} {14,S} + 8 H u0 p0 c0 {4,S} + 9 H u0 p0 c0 {5,S} + 10 H u0 p0 c0 {2,S} + 11 H u0 p0 c0 {3,S} + 12 H u0 p0 c0 {6,S} + 13 H u0 p0 c0 {7,S} + 14 H u0 p0 c0 {7,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 37.75707930576477 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.868199 + - -1.1999999999999997e-05 + - 0.0 + - - 1.132811 + - 1.191462 + - 0.0 + - - -0.241867 + - 1.205748 + - 1.0e-06 + - - -1.034861 + - -1.0e-06 + - 2.0e-06 + - - -0.24187599999999998 + - -1.205756 + - 1.0e-06 + - - 1.132802 + - -1.1914809999999998 + - 0.0 + - - -2.41449 + - 4.0e-06 + - 2.0e-06 + - - 2.951296 + - -1.6e-05 + - -1.0e-06 + - - 1.6619289999999998 + - 2.142563 + - 0.0 + - - -0.764375 + - 2.158785 + - 1.0e-06 + - - -0.764391 + - -2.158789 + - 1.0e-06 + - - 1.661913 + - -2.142586 + - 0.0 + - - -2.974719 + - 0.92842 + - 2.9999999999999992e-06 + - - -2.974725 + - -0.928408 + - 2.9999999999999992e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 29.097288066710007 + value: 29.09728806671 class: ThermoData xyz_dict: coords: @@ -124,5 +208,5 @@ reference_data: units: kJ/mol value: 123.10000000000007 class: ThermoData -smiles: 'c1ccc(cc1)[CH2-]' +smiles: '[C-]C1=CC=CC=C1' symmetry_number: 2.0 diff --git a/input/reference_sets/main/Bicyclo1.1.0butane.yml b/input/reference_sets/main/Bicyclo1.1.0butane.yml index 19ac47edce..0fc38c73a9 100644 --- a/input/reference_sets/main/Bicyclo1.1.0butane.yml +++ b/input/reference_sets/main/Bicyclo1.1.0butane.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 54.97709320328305 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.318863 + - -0.73911 + - 0.0 + - - 0.314958 + - -2.0e-06 + - -1.130817 + - - -0.318857 + - 0.739111 + - 0.0 + - - 0.314958 + - -2.0e-06 + - 1.130817 + - - -1.147734 + - -1.4253739999999997 + - 0.0 + - - 1.400277 + - -5.9999999999999985e-06 + - -1.224277 + - - -0.217713 + - 2.0e-06 + - -2.075739 + - - -1.147725 + - 1.4253789999999997 + - 0.0 + - - 1.400277 + - -5.9999999999999985e-06 + - 1.224277 + - - -0.217713 + - 2.0e-06 + - 2.075739 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Butanamide.yml b/input/reference_sets/main/Butanamide.yml index c611c3dce8..039b09de71 100644 --- a/input/reference_sets/main/Butanamide.yml +++ b/input/reference_sets/main/Butanamide.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {2,S} 15 H u0 p0 c0 {2,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -65.09384510006637 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.986501 + - 0.211939 + - 0.850894 + - - -1.514165 + - -0.146084 + - -0.552115 + - - -0.148544 + - -0.82228 + - -0.561873 + - - 0.969753 + - 0.11687 + - -0.138265 + - - 1.9857169999999997 + - -0.46065999999999996 + - 0.555514 + - - 0.974442 + - 1.29579 + - -0.419873 + - - -1.298629 + - 0.913977 + - 1.325638 + - - -2.971737 + - 0.679322 + - 0.825399 + - - -2.055501 + - -0.677352 + - 1.482956 + - - -1.456376 + - 0.755961 + - -1.163049 + - - -2.23676 + - -0.813204 + - -1.028054 + - - -0.15938099999999997 + - -1.714945 + - 0.070494 + - - 0.097993 + - -1.15422 + - -1.574861 + - - 1.986771 + - -1.434966 + - 0.787428 + - - 2.774843 + - 0.106172 + - 0.809675 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbon dioxide.yml b/input/reference_sets/main/Carbon dioxide.yml index 00fc7a6fc6..6e2fd70345 100644 --- a/input/reference_sets/main/Carbon dioxide.yml +++ b/input/reference_sets/main/Carbon dioxide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 C u0 p0 c0 {1,D} {2,D} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -96.1350093340658 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0 + - - 0.0 + - 0.0 + - 1.15582 + - - 0.0 + - 0.0 + - -1.15582 + isotopes: + - 12 + - 16 + - 16 + symbols: + - C + - O + - O wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbon disulfide.yml b/input/reference_sets/main/Carbon disulfide.yml index 0bab6721b7..7a949da8a6 100644 --- a/input/reference_sets/main/Carbon disulfide.yml +++ b/input/reference_sets/main/Carbon disulfide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 S u0 p2 c0 {3,D} 3 C u0 p0 c0 {1,D} {2,D} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.92404879365279 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.547032 + - - 0.0 + - 0.0 + - 0.0 + - - 0.0 + - 0.0 + - -1.547032 + isotopes: + - 32 + - 12 + - 32 + symbols: + - S + - C + - S wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbon monoxide.yml b/input/reference_sets/main/Carbon monoxide.yml index edaa3aa54c..53709f6a54 100644 --- a/input/reference_sets/main/Carbon monoxide.yml +++ b/input/reference_sets/main/Carbon monoxide.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 C u0 p1 c-1 {2,T} 2 O u0 p1 c+1 {1,T} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -29.11879886876138 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.641775 + - - 0.0 + - 0.0 + - -0.48116499999999995 + isotopes: + - 12 + - 16 + symbols: + - C + - O wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbonic acid.yml b/input/reference_sets/main/Carbonic acid.yml index 5a8cfecc8e..dac02127bd 100644 --- a/input/reference_sets/main/Carbonic acid.yml +++ b/input/reference_sets/main/Carbonic acid.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {2,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -146.27544980412998 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.082917 + - 0.0 + - 0.673697 + - - 0.0 + - 0.0 + - -0.09912199999999997 + - - 0.0 + - 0.0 + - -1.298811 + - - -1.082917 + - 0.0 + - 0.673697 + - - 1.84382 + - 0.0 + - 0.084375 + - - -1.84382 + - 0.0 + - 0.084375 + isotopes: + - 16 + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - C + - O + - O + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Carbonoxidesulfide.yml b/input/reference_sets/main/Carbonoxidesulfide.yml index e659dcc4eb..e77b9e23ba 100644 --- a/input/reference_sets/main/Carbonoxidesulfide.yml +++ b/input/reference_sets/main/Carbonoxidesulfide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 C u0 p0 c0 {1,D} {2,D} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -37.60797965748327 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -1.675178 + - - 0.0 + - 0.0 + - -0.525485 + - - 0.0 + - 0.0 + - 1.03362 + isotopes: + - 16 + - 12 + - 32 + symbols: + - O + - C + - S wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorine fluoride.yml b/input/reference_sets/main/Chlorine fluoride.yml index 31e8ff9fa6..5e12070d4a 100644 --- a/input/reference_sets/main/Chlorine fluoride.yml +++ b/input/reference_sets/main/Chlorine fluoride.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 Cl u0 p3 c0 {2,S} 2 F u0 p3 c0 {1,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.239848566012455 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.560538 + - - 0.0 + - 0.0 + - -1.060354 + isotopes: + - 35 + - 19 + symbols: + - Cl + - F wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorine monoxide.yml b/input/reference_sets/main/Chlorine monoxide.yml index 276a4eaea6..ac6806053d 100644 --- a/input/reference_sets/main/Chlorine monoxide.yml +++ b/input/reference_sets/main/Chlorine monoxide.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 Cl u0 p3 c0 {2,S} 2 O u1 p2 c0 {1,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 23.563829619851678 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.498795 + - - 0.0 + - 0.0 + - -1.061564 + isotopes: + - 35 + - 16 + symbols: + - Cl + - O wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloro hypochlorite.yml b/input/reference_sets/main/Chloro hypochlorite.yml index 1712444ad5..8fb4fdf002 100644 --- a/input/reference_sets/main/Chloro hypochlorite.yml +++ b/input/reference_sets/main/Chloro hypochlorite.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 Cl u0 p3 c0 {3,S} 3 O u0 p2 c0 {1,S} {2,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 18.3421368456002 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.398395 + - 0.0 + - 0.17730499999999993 + - - 0.0 + - 0.0 + - -0.759587 + - - -1.398395 + - 0.0 + - 0.17730499999999993 + isotopes: + - 35 + - 16 + - 35 + symbols: + - Cl + - O + - Cl wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloroacetylene.yml b/input/reference_sets/main/Chloroacetylene.yml index c397068cff..f738a1e522 100644 --- a/input/reference_sets/main/Chloroacetylene.yml +++ b/input/reference_sets/main/Chloroacetylene.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {2,T} 4 H u0 p0 c0 {2,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 54.83651166490587 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.808953 + - - 0.0 + - 0.0 + - 0.6135089999999997 + - - 0.0 + - 0.0 + - -1.020642 + - - 0.0 + - 0.0 + - 2.8720869999999996 + isotopes: + - 12 + - 12 + - 35 + - 1 + symbols: + - C + - C + - Cl + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorobenzene.yml b/input/reference_sets/main/Chlorobenzene.yml index 1bde10ad85..c0a7aae5e6 100644 --- a/input/reference_sets/main/Chlorobenzene.yml +++ b/input/reference_sets/main/Chlorobenzene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {7,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 14.973812963286447 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.26625 + - -0.003836 + - 7.3e-05 + - - 1.572991 + - 1.1969969999999999 + - 3.6e-05 + - - 0.186741 + - 1.207521 + - -3.899999999999999e-05 + - - -0.4958 + - 0.002154 + - -7.6e-05 + - - 0.181506 + - -1.206162 + - -4.0e-05 + - - 1.567789 + - -1.201651 + - 3.5e-05 + - - -2.234363 + - 0.005924 + - -0.00017 + - - 3.348393 + - -0.006183 + - 0.000132 + - - 2.111317 + - 2.136142 + - 6.5e-05 + - - -0.36232599999999987 + - 2.139148 + - -6.8e-05 + - - -0.371596 + - -2.135399 + - -7.0e-05 + - - 2.102037 + - -2.143122 + - 6.4e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - Cl + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloroethane.yml b/input/reference_sets/main/Chloroethane.yml index c076c4e2af..06c8e49ee8 100644 --- a/input/reference_sets/main/Chloroethane.yml +++ b/input/reference_sets/main/Chloroethane.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.778126950467996 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.5994409999999994 + - -0.356511 + - -8.0e-06 + - - 0.476306 + - 0.654564 + - -3.2e-05 + - - -1.131738 + - -0.144431 + - 0.000283 + - - 2.558326 + - 0.167016 + - -0.00020599999999999994 + - - 1.553722 + - -0.991531 + - 0.884585 + - - 1.553509 + - -0.9918099999999997 + - -0.884389 + - - 0.501456 + - 1.286755 + - 0.884754 + - - 0.501246 + - 1.286479 + - -0.885021 + isotopes: + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloroform.yml b/input/reference_sets/main/Chloroform.yml index fc77c00fd2..d984381585 100644 --- a/input/reference_sets/main/Chloroform.yml +++ b/input/reference_sets/main/Chloroform.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} 5 H u0 p0 c0 {4,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.765111559315358 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.000344 + - -7.799999999999999e-05 + - 0.45597 + - - 1.662298 + - -0.255641 + - -0.08283299999999998 + - - -1.052149 + - -1.311641 + - -0.081996 + - - -0.609492 + - 1.567145 + - -0.082119 + - - 0.000684 + - -4.0e-05 + - 1.538741 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 1 + symbols: + - C + - Cl + - Cl + - Cl + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloroformyl.yml b/input/reference_sets/main/Chloroformyl.yml index 8ecd9a7818..092928c57e 100644 --- a/input/reference_sets/main/Chloroformyl.yml +++ b/input/reference_sets/main/Chloroformyl.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 C u1 p0 c0 {1,S} {2,D} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.861041675425181 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.019766 + - -0.05331 + - 0.0 + - - -0.698825 + - 0.442204 + - 0.0 + - - -1.646779 + - -0.214403 + - 0.0 + isotopes: + - 35 + - 12 + - 16 + symbols: + - Cl + - C + - O wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloromethane.yml b/input/reference_sets/main/Chloromethane.yml index 4c0a8ceaa6..e1def31fec 100644 --- a/input/reference_sets/main/Chloromethane.yml +++ b/input/reference_sets/main/Chloromethane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.00011472119229 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.124832 + - -5.4e-05 + - 2.2e-05 + - - 0.656357 + - 0.000131 + - -5.899999999999999e-05 + - - -1.469834 + - -0.516178 + - -0.891261 + - - -1.469763 + - -0.513944 + - 0.8926119999999998 + - - -1.469984 + - 1.02982 + - -0.001269 + isotopes: + - 12 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - Cl + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloromethyl.yml b/input/reference_sets/main/Chloromethyl.yml index 4bf9041535..94c24c20a7 100644 --- a/input/reference_sets/main/Chloromethyl.yml +++ b/input/reference_sets/main/Chloromethyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {2,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.61173356259898 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.109083 + - 0.000342 + - 0.0 + - - 0.582048 + - -0.000128 + - 0.0 + - - -1.613311 + - 0.0005 + - 0.951982 + - - -1.613311 + - 0.0005 + - -0.951982 + isotopes: + - 12 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chloromethylene.yml b/input/reference_sets/main/Chloromethylene.yml index f5761c5401..64a715f247 100644 --- a/input/reference_sets/main/Chloromethylene.yml +++ b/input/reference_sets/main/Chloromethylene.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 C u0 p1 c0 {1,S} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 75.42383129584306 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1711489999999998 + - 0.176565 + - 0.0 + - - -0.505183 + - -0.010239 + - 0.0 + - - 1.529958 + - -0.872809 + - 0.0 + isotopes: + - 12 + - 35 + - 1 + symbols: + - C + - Cl + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorooxy hypochlorite.yml b/input/reference_sets/main/Chlorooxy hypochlorite.yml index ba3dc4d745..c6e81274a9 100644 --- a/input/reference_sets/main/Chlorooxy hypochlorite.yml +++ b/input/reference_sets/main/Chlorooxy hypochlorite.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 O u0 p2 c0 {1,S} {4,S} 4 O u0 p2 c0 {2,S} {3,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 31.004630617417828 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6744819999999996 + - -0.37756199999999995 + - -0.065681 + - - 0.541306 + - 0.80627 + - 0.41699499999999995 + - - -0.541309 + - 0.806264 + - -0.417003 + - - -1.6744819999999996 + - -0.377565 + - 0.065686 + isotopes: + - 35 + - 16 + - 16 + - 35 + symbols: + - Cl + - O + - O + - Cl wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Chlorotrifluoromethane.yml b/input/reference_sets/main/Chlorotrifluoromethane.yml index ab67447138..59e64500dd 100644 --- a/input/reference_sets/main/Chlorotrifluoromethane.yml +++ b/input/reference_sets/main/Chlorotrifluoromethane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 F u0 p3 c0 {5,S} 5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -170.98006011675471 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.352332 + - -1.0e-06 + - -4.0e-05 + - - 0.808414 + - 1.165238 + - 0.425975 + - - 0.8079589999999999 + - -0.213637 + - -1.2223599999999994 + - - 0.808363 + - -0.95171 + - 0.795938 + - - -1.410806 + - 7.3e-05 + - 0.000342 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 35 + symbols: + - C + - F + - F + - F + - Cl wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanato.yml b/input/reference_sets/main/Cyanato.yml index cc902a60a8..8f6467bbe5 100644 --- a/input/reference_sets/main/Cyanato.yml +++ b/input/reference_sets/main/Cyanato.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 N u0 p1 c0 {3,T} 3 C u0 p0 c0 {1,S} {2,T} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 27.796341842228284 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -1.259392 + - - 0.0 + - 0.0 + - -0.038277 + - - 0.0 + - 0.0 + - 1.130403 + isotopes: + - 14 + - 12 + - 16 + symbols: + - N + - C + - O wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanic acid.yml b/input/reference_sets/main/Cyanic acid.yml index 04cedb1d05..22a4585b34 100644 --- a/input/reference_sets/main/Cyanic acid.yml +++ b/input/reference_sets/main/Cyanic acid.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {2,T} 4 H u0 p0 c0 {1,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.023942201589295 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.108101 + - 0.106706 + - 0.0 + - - -0.179146 + - 0.007494 + - 0.0 + - - -1.32888 + - -0.021592 + - 0.0 + - - 1.516188 + - -0.766098 + - 0.0 + isotopes: + - 16 + - 12 + - 14 + - 1 + symbols: + - O + - C + - N + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanic fluoride.yml b/input/reference_sets/main/Cyanic fluoride.yml index e9d8459195..cb19333db8 100644 --- a/input/reference_sets/main/Cyanic fluoride.yml +++ b/input/reference_sets/main/Cyanic fluoride.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 N u0 p1 c0 {3,T} 3 C u0 p0 c0 {1,S} {2,T} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.7211788725705566 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.107877 + - - 0.0 + - 0.0 + - -0.150125 + - - 0.0 + - 0.0 + - -1.297579 + isotopes: + - 19 + - 12 + - 14 + symbols: + - F + - C + - N wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanide.yml b/input/reference_sets/main/Cyanide.yml index ed0287a0ff..5f1b97f381 100644 --- a/input/reference_sets/main/Cyanide.yml +++ b/input/reference_sets/main/Cyanide.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 N u0 p1 c0 {2,T} 2 C u0 p1 c-1 {1,T} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.20924936239848 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.629123 + - - 0.0 + - 0.0 + - -0.539258 + isotopes: + - 12 + - 14 + symbols: + - C + - N wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyanogen chloride.yml b/input/reference_sets/main/Cyanogen chloride.yml index 73fb255c46..801100387e 100644 --- a/input/reference_sets/main/Cyanogen chloride.yml +++ b/input/reference_sets/main/Cyanogen chloride.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 N u0 p1 c0 {3,T} 3 C u0 p0 c0 {1,S} {2,T} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.47357008944579 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.9718839999999997 + - - 0.0 + - 0.0 + - -0.6554299999999998 + - - 0.0 + - 0.0 + - -1.804608 + isotopes: + - 35 + - 12 + - 14 + symbols: + - Cl + - C + - N wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclobutane.yml b/input/reference_sets/main/Cyclobutane.yml index ea5e8e1c7f..a2e14b1973 100644 --- a/input/reference_sets/main/Cyclobutane.yml +++ b/input/reference_sets/main/Cyclobutane.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 6.779535607844822 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.077248 + - 3.6999999999999985e-05 + - -0.127261 + - - 3.6999999999999985e-05 + - -1.077248 + - 0.127261 + - - -1.077248 + - -3.6999999999999985e-05 + - -0.127261 + - - -3.6999999999999985e-05 + - 1.077248 + - 0.127261 + - - 1.402954 + - 4.799999999999999e-05 + - -1.168514 + - - 1.958392 + - 6.7e-05 + - 0.513805 + - - 6.7e-05 + - -1.958392 + - -0.513805 + - - 4.799999999999999e-05 + - -1.402954 + - 1.168514 + - - -1.958392 + - -6.7e-05 + - 0.513805 + - - -1.402954 + - -4.799999999999999e-05 + - -1.168514 + - - -4.799999999999999e-05 + - 1.402954 + - 1.168514 + - - -6.7e-05 + - 1.958392 + - -0.513805 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclobutene.yml b/input/reference_sets/main/Cyclobutene.yml index aa7b57a1e1..6c4da5a5ff 100644 --- a/input/reference_sets/main/Cyclobutene.yml +++ b/input/reference_sets/main/Cyclobutene.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 39.63967001788855 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.696912 + - -0.7810159999999998 + - -2.9999999999999992e-06 + - - -0.696994 + - 0.780955 + - 4.0e-06 + - - 0.810214 + - 0.6656439999999999 + - 2.9999999999999992e-06 + - - 0.810284 + - -0.665547 + - -2.0e-06 + - - -1.137922 + - -1.2384509999999997 + - -0.887729 + - - -1.137922 + - -1.238459 + - 0.88772 + - - -1.138052 + - 1.238351 + - -0.887719 + - - -1.138051 + - 1.238343 + - 0.8877309999999999 + - - 1.596058 + - 1.410158 + - 5.9999999999999985e-06 + - - 1.596206 + - -1.409979 + - -5.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclobutylamine.yml b/input/reference_sets/main/Cyclobutylamine.yml index c73462b4e5..562d54a640 100644 --- a/input/reference_sets/main/Cyclobutylamine.yml +++ b/input/reference_sets/main/Cyclobutylamine.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {1,S} 14 H u0 p0 c0 {1,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 12.01138989766144 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.879147 + - 0.104698 + - 0.102036 + - - -0.529503 + - 0.002139 + - -0.3950699999999999 + - - 0.4680649999999999 + - -1.080837 + - 0.097735 + - - 1.577205 + - -0.010107 + - 0.031813 + - - 0.475515 + - 1.070864 + - 0.069862 + - - -2.4618079999999996 + - -0.642039 + - -0.251977 + - - -1.893497 + - 0.051366 + - 1.112715 + - - -0.571225 + - -0.011486 + - -1.486953 + - - 0.583627 + - -1.987877 + - -0.496318 + - - 0.246903 + - -1.3583519999999996 + - 1.131487 + - - 2.319945 + - -0.002057 + - 0.8277989999999997 + - - 2.093471 + - -0.024038 + - -0.928614 + - - 0.257533 + - 1.374262 + - 1.096841 + - - 0.592472 + - 1.9641079999999997 + - -0.542475 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclohexane.yml b/input/reference_sets/main/Cyclohexane.yml index 1782cd5924..b82e12eb7c 100644 --- a/input/reference_sets/main/Cyclohexane.yml +++ b/input/reference_sets/main/Cyclohexane.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.45623281443881 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.139201 + - -1.449772 + - 0.22980199999999995 + - - -1.325229 + - -0.604344 + - -0.229273 + - - -1.1859149999999998 + - 0.845534 + - 0.229653 + - - 0.1392 + - 1.449772 + - -0.22980199999999995 + - - 1.325228 + - 0.604344 + - 0.229273 + - - 1.185914 + - -0.845534 + - -0.229653 + - - -0.144843 + - -1.510271 + - 1.324119 + - - -0.237505 + - -2.472737 + - -0.141026 + - - -1.38082 + - -0.629758 + - -1.3235719999999997 + - - -2.26017 + - -1.030693 + - 0.141877 + - - -2.022731 + - 1.442014 + - -0.141279 + - - -1.2353699999999996 + - 0.8810679999999997 + - 1.323965 + - - 0.237504 + - 2.472737 + - 0.141026 + - - 0.144842 + - 1.510271 + - -1.324118 + - - 2.260169 + - 1.030694 + - -0.141877 + - - 1.3808189999999998 + - 0.629758 + - 1.3235719999999997 + - - 2.02273 + - -1.442014 + - 0.141279 + - - 1.2353699999999996 + - -0.8810679999999997 + - -1.323965 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclohexanone.yml b/input/reference_sets/main/Cyclohexanone.yml index 7d030de8c8..731feabbbf 100644 --- a/input/reference_sets/main/Cyclohexanone.yml +++ b/input/reference_sets/main/Cyclohexanone.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {6,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -54.08428988016697 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.284125 + - -3.3e-05 + - 0.33878999999999987 + - - -1.152791 + - -1.9e-05 + - -0.07692299999999999 + - - -0.3897679999999999 + - 1.277635 + - -0.356396 + - - 1.002151 + - 1.257774 + - 0.285463 + - - 1.7765719999999998 + - 1.7e-05 + - -0.09568599999999998 + - - 1.002182 + - -1.25776 + - 0.28546 + - - -0.389737 + - -1.277653 + - -0.3564 + - - -0.279748 + - 1.357805 + - -1.444327 + - - -0.986901 + - 2.122754 + - -0.016442 + - - 0.894497 + - 1.299105 + - 1.373897 + - - 1.55316 + - 2.152863 + - -0.008821 + - - 1.962116 + - 2.0e-05 + - -1.175551 + - - 2.753711 + - 2.8e-05 + - 0.391532 + - - 0.894528 + - -1.299096 + - 1.373894 + - - 1.553212 + - -2.152835 + - -0.008826 + - - -0.279715 + - -1.357818 + - -1.44433 + - - -0.98685 + - -2.122787 + - -0.016448 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopentadiene.yml b/input/reference_sets/main/Cyclopentadiene.yml index 37deaa271e..326cb1ad44 100644 --- a/input/reference_sets/main/Cyclopentadiene.yml +++ b/input/reference_sets/main/Cyclopentadiene.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {5,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.085932053151765 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.006028 + - -1.210533 + - -2.9999999999999992e-06 + - - -1.1709899999999998 + - -0.285657 + - -2.0e-06 + - - -0.737131 + - 0.980996 + - 1.0e-06 + - - 0.727047 + - 0.988372 + - 1.0e-06 + - - 1.173651 + - -0.27384 + - -2.0e-06 + - - 0.009347 + - -1.867869 + - -0.876701 + - - 0.009347 + - -1.867871 + - 0.876694 + - - -2.199144 + - -0.616284 + - -2.0e-06 + - - -1.356303 + - 1.867147 + - 2.0e-06 + - - 1.3372479999999998 + - 1.880724 + - 2.0e-06 + - - 2.205089 + - -0.594073 + - -2.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopentanamine.yml b/input/reference_sets/main/Cyclopentanamine.yml index 5c329d0ed9..6010bcaaba 100644 --- a/input/reference_sets/main/Cyclopentanamine.yml +++ b/input/reference_sets/main/Cyclopentanamine.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {1,S} 17 H u0 p0 c0 {1,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.380582777999631 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.624567 + - 0.00034999999999999994 + - 0.747214 + - - -0.876116 + - 0.000498 + - -0.508 + - - 0.083864 + - 1.189004 + - 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a/input/reference_sets/main/Cyclopentane.yml b/input/reference_sets/main/Cyclopentane.yml index ce505b461f..2e41b4b97a 100644 --- a/input/reference_sets/main/Cyclopentane.yml +++ b/input/reference_sets/main/Cyclopentane.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.32558055329752 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.8824029999999998 + - -0.952925 + - 0.010486 + - - -0.652796 + - -1.106832 + - 0.127222 + - - -1.2274369999999997 + - 0.265831 + - -0.239116 + - - -0.16092 + - 1.238913 + - 0.258132 + - - 1.146644 + - 0.559837 + - -0.155971 + - - 1.27783 + - -1.5140929999999997 + - -0.8367349999999998 + - - 1.377278 + - -1.342389 + - 0.900978 + - - -0.926743 + - -1.352848 + - 1.155595 + - - -1.042458 + - -1.905363 + - -0.504606 + - - -2.212467 + - 0.442917 + - 0.194489 + - - -1.325485 + - 0.356503 + - -1.325123 + - - -0.267101 + - 2.244598 + - -0.15063799999999997 + - - -0.215733 + - 1.3184469999999995 + - 1.348247 + - - 2.004248 + - 0.902511 + - 0.423651 + - - 1.355855 + - 0.789828 + - -1.2035749999999998 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopentanethiol.yml b/input/reference_sets/main/Cyclopentanethiol.yml index 6e7c04ad6b..a8859353d8 100644 --- a/input/reference_sets/main/Cyclopentanethiol.yml +++ b/input/reference_sets/main/Cyclopentanethiol.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {1,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.187160734078548 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.128971 + - -0.000832 + - -0.027973999999999995 + - - -0.35207799999999995 + - -0.000308 + - -0.37954 + - - 0.434592 + - 1.195375 + - 0.154008 + - - 1.902351 + - 0.7762029999999999 + - -0.016349 + - - 1.902699 + - -0.776069 + - -0.016898 + - - 0.435126 + - -1.196019 + - 0.15315399999999998 + - - -2.019824 + - -0.001296 + - 1.308529 + - - -0.3093559999999999 + - 9.2e-05 + - -1.4731559999999995 + - - 0.184948 + - 2.125046 + - -0.356284 + - - 0.19501 + - 1.3291709999999997 + - 1.212812 + - - 2.295931 + - 1.15403 + - -0.9610669999999998 + - - 2.531098 + - 1.187239 + - 0.773152 + - - 2.296453 + - -1.153052 + - -0.961881 + - - 2.531625 + - -1.187382 + - 0.7723159999999999 + - - 0.1859 + - -2.125437 + - -0.357803 + - - 0.195602 + - -1.3306799999999999 + - 1.211862 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopentene.yml b/input/reference_sets/main/Cyclopentene.yml index c418021200..e160ac9cf0 100644 --- a/input/reference_sets/main/Cyclopentene.yml +++ b/input/reference_sets/main/Cyclopentene.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.648056917492909 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -4.0999999999999994e-05 + - -1.218758 + - -0.139321 + - - -1.2274319999999996 + - -0.317679 + - 0.10378699999999999 + - - -0.662639 + - 1.069922 + - -0.04327 + - - 0.6627069999999999 + - 1.069879 + - -0.043275 + - - 1.227411 + - -0.31775899999999996 + - 0.103776 + - - -5.6e-05 + - -1.552602 + - -1.178475 + - - -6.7e-05 + - -2.109574 + - 0.488159 + - - -1.640435 + - -0.453331 + - 1.109463 + - - -2.039954 + - -0.522045 + - -0.596468 + - - -1.283061 + - 1.955324 + - -0.09856799999999998 + - - 1.283186 + - 1.95524 + - -0.098579 + - - 2.039914 + - -0.522177 + - -0.5964849999999999 + - - 1.640414 + - -0.453437 + - 1.109449 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cycloprop-1-enyl.yml b/input/reference_sets/main/Cycloprop-1-enyl.yml index 0f7b19062a..f16bb2e195 100644 --- a/input/reference_sets/main/Cycloprop-1-enyl.yml +++ b/input/reference_sets/main/Cycloprop-1-enyl.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {2,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 125.19164215356112 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.826598 + - 0.170616 + - 0.0 + - - -0.761838 + - 0.343148 + - 0.0 + - - -0.272289 + - -0.828888 + - 0.0 + - - 1.3665049999999999 + - 0.391416 + - 0.917323 + - - 1.3665049999999999 + - 0.391416 + - -0.917323 + - - -1.4857879999999999 + - 1.133509 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cycloprop-2-enyl.yml b/input/reference_sets/main/Cycloprop-2-enyl.yml index 77b98f70b5..c2defeddec 100644 --- a/input/reference_sets/main/Cycloprop-2-enyl.yml +++ b/input/reference_sets/main/Cycloprop-2-enyl.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {3,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 116.36903412663393 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.417471 + - 0.01128 + - 0.652412 + - - -0.417471 + - 0.01128 + - -0.652412 + - - 0.8729889999999999 + - -0.140546 + - 0.0 + - - -0.979024 + - 0.071056 + - 1.568104 + - - -0.979024 + - 0.071056 + - -1.568104 + - - 1.73069 + - 0.530446 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopropane.yml b/input/reference_sets/main/Cyclopropane.yml index a97fa29fa9..d973c1c501 100644 --- a/input/reference_sets/main/Cyclopropane.yml +++ b/input/reference_sets/main/Cyclopropane.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.413273063934268 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.82741 + - -0.255608 + - 0.0 + - - -0.192291 + - 0.844361 + - 0.0 + - - -0.635044 + - -0.58871 + - 0.0 + - - 1.38716 + - -0.428508 + - 0.9091479999999998 + - - 1.38716 + - -0.428508 + - -0.9091479999999998 + - - -0.32239799999999996 + - 1.4155839999999997 + - 0.909161 + - - -0.32239799999999996 + - 1.4155839999999997 + - -0.909161 + - - -1.064702 + - -0.986967 + - 0.909147 + - - -1.064702 + - -0.986967 + - -0.909147 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopropanecarbonitrile.yml b/input/reference_sets/main/Cyclopropanecarbonitrile.yml index d940611b5a..98b23eef6b 100644 --- a/input/reference_sets/main/Cyclopropanecarbonitrile.yml +++ b/input/reference_sets/main/Cyclopropanecarbonitrile.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 44.6948938916578 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.237761 + - 0.22531599999999993 + - 0.0 + - - -1.148467 + - -0.137941 + - 0.0 + - - 0.217572 + - -0.581023 + - 0.0 + - - 1.251387 + - 0.230209 + - 0.745091 + - - 1.251387 + - 0.230209 + - -0.745091 + - - 0.331587 + - -1.656423 + - 0.0 + - - 2.018545 + - -0.32709 + - 1.263627 + - - 0.905179 + - 1.118239 + - 1.2543 + - - 0.905179 + - 1.118239 + - -1.2543 + - - 2.018545 + - -0.32709 + - -1.263627 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopropene.yml b/input/reference_sets/main/Cyclopropene.yml index ea7fd5ceba..718ef2af32 100644 --- a/input/reference_sets/main/Cyclopropene.yml +++ b/input/reference_sets/main/Cyclopropene.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {3,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 68.67326156580239 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.860182 + - -1.0e-06 + - 0.0 + - - -0.49910899999999997 + - -1.0e-06 + - -0.642064 + - - -0.49910899999999997 + - -1.0e-06 + - 0.642064 + - - 1.454624 + - 0.91227 + - 0.0 + - - 1.454624 + - -0.912272 + - 0.0 + - - -1.041379 + - -1.0e-06 + - -1.570113 + - - -1.041379 + - -1.0e-06 + - 1.570113 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Cyclopropenylidene.yml b/input/reference_sets/main/Cyclopropenylidene.yml index 0c33fbb6a5..a0da3aca8c 100644 --- a/input/reference_sets/main/Cyclopropenylidene.yml +++ b/input/reference_sets/main/Cyclopropenylidene.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {2,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 118.29369348861236 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.659121 + - 0.0 + - 0.320495 + - - 0.0 + - 0.0 + - -0.925533 + - - -0.659121 + - 0.0 + - 0.320495 + - - 1.59379 + - 0.0 + - 0.857913 + - - -1.59379 + - 0.0 + - 0.857913 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Diazenyl.yml b/input/reference_sets/main/Diazenyl.yml index 3844238de1..e06a833341 100644 --- a/input/reference_sets/main/Diazenyl.yml +++ b/input/reference_sets/main/Diazenyl.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 N u1 p1 c0 {1,D} 3 H u0 p0 c0 {1,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 57.8490450654008 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.654602 + - -0.053468 + - 0.0 + - - -0.492461 + - 0.149837 + - 0.0 + - - -1.132542 + - -0.6844129999999998 + - 0.0 + isotopes: + - 14 + - 14 + - 1 + symbols: + - N + - N + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Diazynium.yml b/input/reference_sets/main/Diazynium.yml index 4978711fa0..01d94a096f 100644 --- a/input/reference_sets/main/Diazynium.yml +++ b/input/reference_sets/main/Diazynium.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 N u0 p1 c0 {1,T} 3 H u0 p0 c0 {1,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 243.84919925397537 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.645508 + - - 0.0 + - 0.0 + - -0.43719 + - - 0.0 + - 0.0 + - -1.471903 + isotopes: + - 14 + - 14 + - 1 + symbols: + - N + - N + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dichlorine.yml b/input/reference_sets/main/Dichlorine.yml index 3d6cfd7e15..8a928641be 100644 --- a/input/reference_sets/main/Dichlorine.yml +++ b/input/reference_sets/main/Dichlorine.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 Cl u0 p3 c0 {2,S} 2 Cl u0 p3 c0 {1,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.22918524521785433 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.994603 + - - 0.0 + - 0.0 + - -0.994603 + isotopes: + - 35 + - 35 + symbols: + - Cl + - Cl wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dichloroacetylene.yml b/input/reference_sets/main/Dichloroacetylene.yml index 503a9f2258..f9316a71d6 100644 --- a/input/reference_sets/main/Dichloroacetylene.yml +++ b/input/reference_sets/main/Dichloroacetylene.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {4,T} 4 C u0 p0 c0 {2,S} {3,T} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 55.86760697851044 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.231742 + - 0.00015599999999999997 + - 5.0e-06 + - - 0.5977629999999999 + - 6.3e-05 + - 5.0e-06 + - - -0.5977969999999999 + - -5.0e-06 + - 5.9999999999999985e-06 + - - -2.231776 + - -9.8e-05 + - 5.9999999999999985e-06 + isotopes: + - 35 + - 12 + - 12 + - 35 + symbols: + - Cl + - C + - C + - Cl wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dichloromethane.yml b/input/reference_sets/main/Dichloromethane.yml index 78288938be..55c5e70a5c 100644 --- a/input/reference_sets/main/Dichloromethane.yml +++ b/input/reference_sets/main/Dichloromethane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {3,S} 5 H u0 p0 c0 {3,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.603594732002477 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.765263 + - - -1.473822 + - 0.0 + - -0.213773 + - - 1.473822 + - 0.0 + - -0.213773 + - - 0.0 + - -0.896455 + - 1.3748589999999996 + - - 0.0 + - 0.896455 + - 1.3748589999999996 + isotopes: + - 12 + - 35 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - Cl + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dichloromethyl.yml b/input/reference_sets/main/Dichloromethyl.yml index 2a287b2965..c38c50b4a0 100644 --- a/input/reference_sets/main/Dichloromethyl.yml +++ b/input/reference_sets/main/Dichloromethyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 C u1 p0 c0 {1,S} {2,S} {4,S} 4 H u0 p0 c0 {3,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.838902924599143 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.092504 + - -0.679433 + - 0.0 + - - -0.013481 + - 0.167643 + - -1.465613 + - - -0.013481 + - 0.167643 + - 1.465613 + - - -0.195719 + - -1.718948 + - 0.0 + isotopes: + - 12 + - 35 + - 35 + - 1 + symbols: + - C + - Cl + - Cl + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dichloromethylene.yml b/input/reference_sets/main/Dichloromethylene.yml index c812de80ed..2945fa58b7 100644 --- a/input/reference_sets/main/Dichloromethylene.yml +++ b/input/reference_sets/main/Dichloromethylene.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 Cl u0 p3 c0 {3,S} 3 C u0 p1 c0 {1,S} {2,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 54.05481063494241 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.8408719999999998 + - - -1.398072 + - 0.0 + - -0.148004 + - - 1.398072 + - 0.0 + - -0.148004 + isotopes: + - 12 + - 35 + - 35 + symbols: + - C + - Cl + - Cl wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Diethyl sulfoxide.yml b/input/reference_sets/main/Diethyl sulfoxide.yml index 5ca9913c84..d0424904b1 100644 --- a/input/reference_sets/main/Diethyl sulfoxide.yml +++ b/input/reference_sets/main/Diethyl sulfoxide.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -45.60323415075019 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.690131 + - 0.111319 + - -0.054309 + - - 1.353082 + - 0.776991 + - 0.222091 + - - 1.0e-06 + - -0.254556 + - -0.401693 + - - 0.0 + - -1.4978209999999998 + - 0.404627 + - - -1.35308 + - 0.776992 + - 0.222091 + - - -2.690129 + - 0.111321 + - -0.054309 + - - 2.862276 + - -0.0030949999999999992 + - -1.125845 + - - 2.724817 + - -0.8757479999999999 + - 0.406806 + - - 3.501563 + - 0.711863 + - 0.358117 + - - 1.187464 + - 0.905925 + - 1.294018 + - - 1.271088 + - 1.747673 + - -0.272772 + - - -1.271086 + - 1.747674 + - -0.272772 + - - -1.187463 + - 0.905925 + - 1.294018 + - - -2.724816 + - -0.875747 + - 0.406806 + - - -3.501562 + - 0.711865 + - 0.3581159999999999 + - - -2.862275 + - -0.003093 + - -1.125845 + isotopes: + - 12 + - 12 + - 32 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Diethylhydroxylamine.yml b/input/reference_sets/main/Diethylhydroxylamine.yml index 882c55171f..9de1c18967 100644 --- a/input/reference_sets/main/Diethylhydroxylamine.yml +++ b/input/reference_sets/main/Diethylhydroxylamine.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {1,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.51659986404977 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.0e-05 + - 1.3117759999999998 + - -0.362443 + - - 4.0e-06 + - 0.006548 + - 0.21849 + - - -1.205843 + - -0.659873 + - -0.25402 + - - -2.464632 + - -0.037286 + - 0.317015 + - - 1.205865 + - -0.659835 + - -0.254037 + - - 2.464643 + - -0.037209 + - 0.316982 + - - -2.6e-05 + - 1.896752 + - 0.3967819999999999 + - - -1.127878 + - -1.700476 + - 0.068574 + - - -1.2415899999999997 + - -0.654037 + - -1.3538459999999999 + - - -3.343711 + - -0.595008 + - -0.009482 + - - -2.5742309999999997 + - 0.9931409999999998 + - -0.020389 + - - -2.435044 + - -0.046259999999999996 + - 1.407915 + - - 1.127937 + - -1.7004409999999996 + - 0.068555 + - - 1.241598 + - -0.653996 + - -1.353864 + - - 3.343735 + - -0.594902 + - -0.00953 + - - 2.574203 + - 0.9932229999999997 + - -0.020419 + - - 2.435071 + - -0.046189 + - 1.4078829999999998 + isotopes: + - 16 + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Difluorine.yml b/input/reference_sets/main/Difluorine.yml index f08174fb5e..32e85200b5 100644 --- a/input/reference_sets/main/Difluorine.yml +++ b/input/reference_sets/main/Difluorine.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 F u0 p3 c0 {2,S} 2 F u0 p3 c0 {1,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.9548341340203961 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.6881929999999999 + - - 0.0 + - 0.0 + - -0.6881929999999999 + isotopes: + - 19 + - 19 + symbols: + - F + - F wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Difluorodichloromethane.yml b/input/reference_sets/main/Difluorodichloromethane.yml index 4ba35ed984..905a17ad53 100644 --- a/input/reference_sets/main/Difluorodichloromethane.yml +++ b/input/reference_sets/main/Difluorodichloromethane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 F u0 p3 c0 {5,S} 5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -118.61086538539278 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -0.340628 + - - 0.0 + - 1.07315 + - -1.118995 + - - 0.0 + - -1.07315 + - -1.118995 + - - -1.458935 + - 0.0 + - 0.653929 + - - 1.458935 + - 0.0 + - 0.653929 + isotopes: + - 12 + - 19 + - 19 + - 35 + - 35 + symbols: + - C + - F + - F + - Cl + - Cl wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Difluorodioxidane.yml b/input/reference_sets/main/Difluorodioxidane.yml index 6fe3d21a52..55a4e6f100 100644 --- a/input/reference_sets/main/Difluorodioxidane.yml +++ b/input/reference_sets/main/Difluorodioxidane.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 O u0 p2 c0 {1,S} {4,S} 4 O u0 p2 c0 {2,S} {3,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.005599172719098 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.444276 + - -0.119877 + - 0.473494 + - - 0.498782 + - 0.373442 + - -0.532721 + - - -0.498782 + - -0.373442 + - -0.532721 + - - -1.444276 + - 0.119877 + - 0.473494 + isotopes: + - 19 + - 16 + - 16 + - 19 + symbols: + - F + - O + - O + - F wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Difluoromethylene.yml b/input/reference_sets/main/Difluoromethylene.yml index e5ee1d0941..4ce456e82f 100644 --- a/input/reference_sets/main/Difluoromethylene.yml +++ b/input/reference_sets/main/Difluoromethylene.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 F u0 p3 c0 {3,S} 3 C u0 p1 c0 {1,S} {2,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -48.20048976818071 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.593593 + - - -1.026903 + - 0.0 + - -0.19732399999999997 + - - 1.026903 + - 0.0 + - -0.19732399999999997 + isotopes: + - 12 + - 19 + - 19 + symbols: + - C + - F + - F wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Difluorophosgene.yml b/input/reference_sets/main/Difluorophosgene.yml index 5777ab3662..b02c5501c4 100644 --- a/input/reference_sets/main/Difluorophosgene.yml +++ b/input/reference_sets/main/Difluorophosgene.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 O u0 p2 c0 {4,D} 4 C u0 p0 c0 {1,S} {2,S} {3,D} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -146.99968145422105 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.14146 + - 0.0 + - 0.0 + - - -0.628715 + - 1.058647 + - 0.0 + - - -0.628721 + - -1.058643 + - 0.0 + - - 1.309647 + - -2.9999999999999992e-06 + - 0.0 + isotopes: + - 12 + - 19 + - 19 + - 16 + symbols: + - C + - F + - F + - O wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml b/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml index 1b08c87501..e258f0bb70 100644 --- a/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml +++ b/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {5,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -41.632154617467485 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.189749 + - 0.173054 + - -0.043169 + - - 0.997497 + - 0.184194 + - 0.026104999999999996 + - - 0.116623 + - 1.413391 + - 0.18517499999999998 + - - -1.2814999999999999 + - 1.054694 + - -0.288063 + - - -1.563086 + - -0.371651 + - 0.186169 + - - -0.01271 + - -1.288719 + - -0.031105999999999998 + - - 0.12096699999999998 + - 1.6643359999999996 + - 1.250872 + - - 0.570911 + - 2.244285 + - -0.352214 + - - -2.03507 + - 1.744385 + - 0.093393 + - - -1.320247 + - 1.086648 + - -1.378665 + - - -2.346679 + - -0.8541099999999998 + - -0.39462 + - - -1.847335 + - -0.394071 + - 1.238863 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml b/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml index 4aeaa6b338..137c461dde 100644 --- a/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml +++ b/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {5,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -33.23629221328878 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.349334 + - -0.27496 + - -0.005479 + - - 1.166494 + - -0.082685 + - -0.001674 + - - 0.141852 + - -1.199498 + - -0.191939 + - - -1.491472 + - -0.499227 + - 0.125853 + - - -0.9270639999999998 + - 1.17848 + - -0.306025 + - - 0.507219 + - 1.2726909999999996 + - 0.186712 + - - 0.231905 + - -1.574576 + - -1.2142329999999997 + - - 0.35838 + - -2.01842 + - 0.491643 + - - -0.987154 + - 1.323502 + - -1.385544 + - - -1.589894 + - 1.894115 + - 0.17527 + - - 0.527426 + - 1.481537 + - 1.260423 + - - 1.096275 + - 2.040677 + - -0.313929 + isotopes: + - 16 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dihydrogen.yml b/input/reference_sets/main/Dihydrogen.yml index 7a5a9be3a1..198d2fec63 100644 --- a/input/reference_sets/main/Dihydrogen.yml +++ b/input/reference_sets/main/Dihydrogen.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 H u0 p0 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.6262971425965874 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.372078 + - - 0.0 + - 0.0 + - -0.372078 + isotopes: + - 1 + - 1 + symbols: + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethoxymethane.yml b/input/reference_sets/main/Dimethoxymethane.yml index f7e4009faf..b2ea756ef8 100644 --- a/input/reference_sets/main/Dimethoxymethane.yml +++ b/input/reference_sets/main/Dimethoxymethane.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -84.97226797471554 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.787564 + - -0.568303 + - 0.23660999999999996 + - - -0.973087 + - 0.17191099999999995 + - -0.644383 + - - 7.0e-06 + - 0.9315239999999999 + - 1.3e-05 + - - 0.97309 + - 0.17188 + - 0.64439 + - - 1.7875579999999998 + - -0.568321 + - -0.236623 + - - -2.538911 + - -1.071654 + - -0.369126 + - - -2.28931 + - 0.091633 + - 0.9552309999999999 + - - -1.209836 + - -1.31347 + - 0.7906469999999998 + - - -0.446353 + - 1.556643 + - 0.782132 + - - 0.44637599999999994 + - 1.556656 + - -0.782091 + - - 1.209819 + - -1.313461 + - -0.790684 + - - 2.289318 + - 0.091628 + - -0.9552219999999998 + - - 2.538893 + - -1.071704 + - 0.36910099999999996 + isotopes: + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl disulfide.yml b/input/reference_sets/main/Dimethyl disulfide.yml index 9cb9b28d43..c852f428cc 100644 --- a/input/reference_sets/main/Dimethyl disulfide.yml +++ b/input/reference_sets/main/Dimethyl disulfide.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.651250857255671 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.824 + - -0.803779 + - 0.377765 + - - 0.8975979999999999 + - 0.4918589999999999 + - -0.479731 + - - -0.897592 + - 0.491867 + - 0.479727 + - - -1.824012 + - -0.8037489999999998 + - -0.377782 + - - 2.818224 + - -0.817826 + - -0.071373 + - - 1.358446 + - -1.777941 + - 0.237821 + - - 1.909394 + - -0.575492 + - 1.43821 + - - -1.9094019999999996 + - -0.57545 + - -1.4382249999999999 + - - -1.358472 + - -1.7779189999999996 + - -0.23784699999999998 + - - -2.818236 + - -0.817786 + - 0.071356 + isotopes: + - 12 + - 32 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - S + - C + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl ester sulfurous acid.yml b/input/reference_sets/main/Dimethyl ester sulfurous acid.yml index 489601c04f..0bfc0bdcd3 100644 --- a/input/reference_sets/main/Dimethyl ester sulfurous acid.yml +++ b/input/reference_sets/main/Dimethyl ester sulfurous acid.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {6,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -108.89290733572544 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.533592 + - 1.7041879999999996 + - -0.234807 + - - 0.020684 + - 0.503314 + - 0.361046 + - - 0.7617069999999999 + - -0.766277 + - -0.346956 + - - 2.127041 + - -0.929491 + - 0.028872 + - - -1.3803949999999998 + - 0.241251 + - -0.3768099999999999 + - - -2.135289 + - -0.8781109999999999 + - 0.085344 + - - 2.439034 + - -1.894099 + - -0.3641799999999999 + - - 2.740626 + - -0.138198 + - -0.404019 + - - 2.241724 + - -0.9306569999999997 + - 1.117068 + - - -2.12003 + - -0.941082 + - 1.176775 + - - -3.1561469999999994 + - -0.7154839999999999 + - -0.251316 + - - -1.742507 + - -1.801061 + - -0.341914 + isotopes: + - 16 + - 32 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - S + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl ether.yml b/input/reference_sets/main/Dimethyl ether.yml index f930f9dde8..e8bdaa642a 100644 --- a/input/reference_sets/main/Dimethyl ether.yml +++ b/input/reference_sets/main/Dimethyl ether.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -44.63299148118341 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.163897 + - -0.19562899999999997 + - -4.9999999999999996e-05 + - - 0.0 + - 0.58295 + - -2.4999999999999998e-05 + - - -1.163897 + - -0.19562899999999997 + - 4.4e-05 + - - 1.219236 + - -0.8368699999999998 + - 0.890358 + - - 2.015483 + - 0.483331 + - -0.000104 + - - 1.219163 + - -0.8369219999999999 + - -0.8904229999999999 + - - -1.219164 + - -0.8368699999999998 + - 0.890455 + - - -1.2192339999999997 + - -0.8369229999999998 + - -0.890325 + - - -2.015483 + - 0.483331 + - 5.7e-05 + isotopes: + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl sulfate.yml b/input/reference_sets/main/Dimethyl sulfate.yml index fce9018962..beb503b755 100644 --- a/input/reference_sets/main/Dimethyl sulfate.yml +++ b/input/reference_sets/main/Dimethyl sulfate.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {7,S} 13 H u0 p0 c0 {7,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -162.12926491556613 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.9190889999999998 + - -1.15157 + - -0.03836 + - - -0.9352999999999999 + - -0.423866 + - -0.7882209999999998 + - - 2.9999999999999992e-06 + - 0.564188 + - 2.9999999999999992e-06 + - - -0.743312 + - 1.242692 + - 0.993998 + - - 0.743325 + - 1.242687 + - -0.993992 + - - 0.935298 + - -0.423875 + - 0.7882259999999998 + - - 1.919078 + - -1.15159 + - 0.038364 + - - -2.4448619999999996 + - -1.758895 + - -0.769646 + - - -2.6044559999999994 + - -0.461221 + - 0.44976899999999986 + - - -1.435965 + - -1.7889379999999997 + - 0.703135 + - - 2.604449 + - -0.461249 + - -0.44977 + - - 2.444848 + - -1.758916 + - 0.769651 + - - 1.435946 + - -1.788958 + - -0.703126 + isotopes: + - 12 + - 16 + - 32 + - 16 + - 16 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - S + - O + - O + - O + - C + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl sulfide.yml b/input/reference_sets/main/Dimethyl sulfide.yml index d76e1830bc..0a69c45282 100644 --- a/input/reference_sets/main/Dimethyl sulfide.yml +++ b/input/reference_sets/main/Dimethyl sulfide.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -10.24367297089186 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.372226 + - -0.512478 + - -1.1e-05 + - - 0.0 + - 0.6523969999999998 + - 0.000484 + - - -1.372226 + - -0.512478 + - 4.4e-05 + - - 1.354162 + - -1.140756 + - 0.89123 + - - 2.292212 + - 0.07053 + - 0.000205 + - - 1.354127 + - -1.14004 + - -0.891755 + - - -1.3541609999999997 + - -1.140041 + - -0.8916999999999999 + - - -2.292213 + - 0.07053 + - 0.000295 + - - -1.354127 + - -1.140756 + - 0.891284 + isotopes: + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - C + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethyl sulfoxide.yml b/input/reference_sets/main/Dimethyl sulfoxide.yml index c17979472c..9f289f2a38 100644 --- a/input/reference_sets/main/Dimethyl sulfoxide.yml +++ b/input/reference_sets/main/Dimethyl sulfoxide.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -33.967565256278654 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.34394 + - -0.796097 + - 0.183054 + - - -9.0e-06 + - 0.232366 + - -0.436828 + - - -7.2e-05 + - 1.467519 + - 0.374769 + - - 1.344026 + - -0.7959609999999998 + - 0.183055 + - - -2.271758 + - -0.280644 + - -0.059203 + - - -1.323164 + - -1.770141 + - -0.306458 + - - -1.247709 + - -0.896894 + - 1.264338 + - - 1.247804 + - -0.896767 + - 1.264339 + - - 1.3233499999999998 + - -1.770007 + - -0.306457 + - - 2.271792 + - -0.280413 + - -0.0592 + isotopes: + - 12 + - 32 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - O + - C + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dimethylamine.yml b/input/reference_sets/main/Dimethylamine.yml index 064e6efe91..1baeef3b71 100644 --- a/input/reference_sets/main/Dimethylamine.yml +++ b/input/reference_sets/main/Dimethylamine.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {1,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.081751266415929 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2069359999999998 + - -0.222821 + - 0.020088 + - - -2.0e-06 + - 0.56111 + - -0.142136 + - - -1.20694 + - -0.222811 + - 0.020137 + - - 2.082272 + - 0.423357 + - -0.055676 + - - 1.258096 + - -0.7672669999999999 + - 0.977233 + - - 1.270102 + - -0.9621859999999998 + - -0.782189 + - - 1.4e-05 + - 1.330061 + - 0.512549 + - - -1.270145 + - -0.9621759999999998 + - -0.782138 + - - -1.258066 + - -0.767257 + - 0.977283 + - - -2.082275 + - 0.42337299999999994 + - -0.055591 + isotopes: + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - H + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dinitrogen pentoxide.yml b/input/reference_sets/main/Dinitrogen pentoxide.yml index 4c819acb47..e7bfbd5c8c 100644 --- a/input/reference_sets/main/Dinitrogen pentoxide.yml +++ b/input/reference_sets/main/Dinitrogen pentoxide.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 N u0 p0 c+1 {1,S} {2,S} {4,D} 7 N u0 p0 c+1 {1,S} {3,S} {5,D} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.1034227346314252 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.146287 + - -0.9829409999999998 + - 0.723058 + - - 1.227742 + - 0.014436999999999997 + - 0.095588 + - - 2.131156 + - 0.563578 + - -0.42659 + - - 0.001362 + - 0.813827 + - -0.01577 + - - -1.2276969999999998 + - 0.01483 + - -0.096143 + - - -1.149634 + - -1.006355 + - -0.684533 + - - -2.129221 + - 0.5867879999999998 + - 0.404356 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O + - N + - O + - O wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dinitrogen tetraoxide.yml b/input/reference_sets/main/Dinitrogen tetraoxide.yml index 8e8bf92db9..56e07670cd 100644 --- a/input/reference_sets/main/Dinitrogen tetraoxide.yml +++ b/input/reference_sets/main/Dinitrogen tetraoxide.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 N u0 p0 c+1 {1,S} {3,D} {6,S} 6 N u0 p0 c+1 {2,S} {4,D} {5,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.3296792689337917 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.321966 + - -1.08569 + - 0.0 + - - 0.86507 + - 0.000875 + - 0.0 + - - 1.319597 + - 1.088437 + - 0.0 + - - -0.864843 + - -0.000987 + - 0.0 + - - -1.31937 + - -1.088549 + - 0.0 + - - -1.321739 + - 1.085578 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - N + - O + - O wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dinitrogen trioxide.yml b/input/reference_sets/main/Dinitrogen trioxide.yml index de63751481..dd70ad28a1 100644 --- a/input/reference_sets/main/Dinitrogen trioxide.yml +++ b/input/reference_sets/main/Dinitrogen trioxide.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 N u0 p0 c+1 {1,S} {2,D} {5,S} 5 N u0 p1 c0 {3,D} {4,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 18.925974146159824 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.576521 + - -1.219723 + - 0.0 + - - -0.610565 + - -0.029548 + - 0.0 + - - 1.003449 + - 0.721935 + - 0.0 + - - 1.757006 + - -0.120125 + - 0.0 + - - -1.5245439999999995 + - 0.7340989999999998 + - 0.0 + isotopes: + - 16 + - 14 + - 14 + - 16 + - 16 + symbols: + - O + - N + - N + - O + - O wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dinitrogen.yml b/input/reference_sets/main/Dinitrogen.yml index 6aa7676a1c..888c4e279f 100644 --- a/input/reference_sets/main/Dinitrogen.yml +++ b/input/reference_sets/main/Dinitrogen.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 N u0 p1 c0 {2,T} 2 N u0 p1 c0 {1,T} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.469831197471829 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.543939 + - - 0.0 + - 0.0 + - -0.543939 + isotopes: + - 14 + - 14 + symbols: + - N + - N wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dioxidanide.yml b/input/reference_sets/main/Dioxidanide.yml index e7e575205a..3c31187b0e 100644 --- a/input/reference_sets/main/Dioxidanide.yml +++ b/input/reference_sets/main/Dioxidanide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p3 c-1 {1,S} 3 H u0 p0 c0 {1,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -10.142724471333693 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.686212 + - 0.11880899999999997 + - 0.0 + - - -0.7980009999999998 + - -0.019565 + - 0.0 + - - 0.9287039999999998 + - -0.807907 + - 0.0 + isotopes: + - 16 + - 16 + - 1 + symbols: + - O + - O + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dioxidanyl.yml b/input/reference_sets/main/Dioxidanyl.yml index 1adbf526fd..a6c0988667 100644 --- a/input/reference_sets/main/Dioxidanyl.yml +++ b/input/reference_sets/main/Dioxidanyl.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 O u0 p2 c0 {1,S} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.3941216338100613 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.590627 + - 0.122252 + - 0.0 + - - -0.710278 + - -0.026683999999999996 + - 0.0 + - - 0.959805 + - -0.777002 + - 0.0 + isotopes: + - 16 + - 16 + - 1 + symbols: + - O + - O + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dioxirane.yml b/input/reference_sets/main/Dioxirane.yml index fbef265dbc..67e214167b 100644 --- a/input/reference_sets/main/Dioxirane.yml +++ b/input/reference_sets/main/Dioxirane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {3,S} 5 H u0 p0 c0 {3,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.0479147780711127 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.728313 + - -3.4e-05 + - 0.0 + - - -0.435566 + - 0.734462 + - 0.0 + - - -0.43563599999999997 + - -0.734418 + - 0.0 + - - 1.3007089999999997 + - -6.099999999999999e-05 + - -0.927104 + - - 1.3007089999999997 + - -6.099999999999999e-05 + - 0.927104 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dioxygen.yml b/input/reference_sets/main/Dioxygen.yml index f6ea257b56..cb0934fae8 100644 --- a/input/reference_sets/main/Dioxygen.yml +++ b/input/reference_sets/main/Dioxygen.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 O u1 p2 c0 {2,S} 2 O u1 p2 c0 {1,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.347735763804523 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.597272 + - - 0.0 + - 0.0 + - -0.597272 + isotopes: + - 16 + - 16 + symbols: + - O + - O wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Dioxymethyl.yml b/input/reference_sets/main/Dioxymethyl.yml index 4097b2f945..801a372593 100644 --- a/input/reference_sets/main/Dioxymethyl.yml +++ b/input/reference_sets/main/Dioxymethyl.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {3,S} 5 H u0 p0 c0 {3,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.499497597731143 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1671019999999999 + - -0.178459 + - 0.0 + - - -0.000593 + - 0.454882 + - 0.0 + - - -1.05417 + - -0.210557 + - 0.0 + - - -0.9945149999999998 + - -1.293631 + - 0.0 + - - -1.968855 + - 0.366773 + - 0.0 + isotopes: + - 16 + - 16 + - 12 + - 1 + - 1 + symbols: + - O + - O + - C + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Disulfur monoxide.yml b/input/reference_sets/main/Disulfur monoxide.yml index 82b3475e22..b29119725b 100644 --- a/input/reference_sets/main/Disulfur monoxide.yml +++ b/input/reference_sets/main/Disulfur monoxide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 S u0 p2 c0 {1,D} 3 O u0 p2 c0 {1,D} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.603460803118011 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2740459999999996 + - -0.165447 + - 0.0 + - - -0.498911 + - 0.441958 + - 0.0 + - - -1.5499379999999996 + - -0.553536 + - 0.0 + isotopes: + - 32 + - 32 + - 16 + symbols: + - S + - S + - O wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Disulfur.yml b/input/reference_sets/main/Disulfur.yml index 21d3e0cb0f..e70bf334a6 100644 --- a/input/reference_sets/main/Disulfur.yml +++ b/input/reference_sets/main/Disulfur.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 S u1 p2 c0 {2,S} 2 S u1 p2 c0 {1,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.838829984115876 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.9421679999999998 + - - 0.0 + - 0.0 + - -0.9421679999999998 + isotopes: + - 32 + - 32 + symbols: + - S + - S wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethane.yml b/input/reference_sets/main/Ethane.yml index 2b6d9f5faf..287c54bd63 100644 --- a/input/reference_sets/main/Ethane.yml +++ b/input/reference_sets/main/Ethane.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.331243933291947 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.761393 + - 1.1e-05 + - -3.8e-05 + - - 0.761393 + - -1.1e-05 + - 3.8e-05 + - - -1.157191 + - 0.043128 + - -1.016256 + - - -1.157288 + - -0.901594 + - 0.470699 + - - -1.157261 + - 0.858524 + - 0.545366 + - - 1.157288 + - 0.901594 + - -0.470699 + - - 1.157261 + - -0.858524 + - -0.545366 + - - 1.157191 + - -0.043128 + - 1.016256 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethanedithioamide.yml b/input/reference_sets/main/Ethanedithioamide.yml index 74eb77d4f7..5c97f144b8 100644 --- a/input/reference_sets/main/Ethanedithioamide.yml +++ b/input/reference_sets/main/Ethanedithioamide.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.40122689474569 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.146382 + - -0.229677 + - 2.7e-05 + - - 0.63404 + - 0.4314289999999999 + - 2.1e-05 + - - 0.38596 + - 1.729615 + - 1.7e-05 + - - -0.63405 + - -0.431432 + - 2.1e-05 + - - -0.385969 + - -1.729618 + - 1.7e-05 + - - -2.146392 + - 0.229674 + - 2.7e-05 + - - 1.147732 + - 2.383677 + - 1.8e-05 + - - -0.580367 + - 2.03439 + - 1.6e-05 + - - 0.580358 + - -2.034393 + - 1.6e-05 + - - -1.147741 + - -2.38368 + - 1.8e-05 + isotopes: + - 32 + - 12 + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - N + - C + - N + - S + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethanethiol.yml b/input/reference_sets/main/Ethanethiol.yml index 3b678c0d85..60a48dd3c3 100644 --- a/input/reference_sets/main/Ethanethiol.yml +++ b/input/reference_sets/main/Ethanethiol.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {1,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.5528797256381 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.633765 + - -0.34993899999999994 + - -0.054751 + - - 0.491183 + - 0.639901 + - 0.090336 + - - -1.160338 + - -0.09847 + - -0.080283 + - - 1.585414 + - -0.863479 + - -1.015278 + - - 1.59913 + - -1.104868 + - 0.7327719999999999 + - - 2.594614 + - 0.16537299999999996 + - 0.015805 + - - 0.531146 + - 1.392539 + - -0.6984269999999998 + - - 0.545898 + - 1.1699099999999998 + - 1.041013 + - - -1.074737 + - -0.926165 + - 0.969794 + isotopes: + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethanol.yml b/input/reference_sets/main/Ethanol.yml index 54b70d465f..00ff611038 100644 --- a/input/reference_sets/main/Ethanol.yml +++ b/input/reference_sets/main/Ethanol.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {1,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -55.11589117765987 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.216716 + - -0.22325899999999999 + - -9.0e-06 + - - -0.085669 + - 0.5432 + - -3.0e-05 + - - -1.149334 + - -0.3916269999999999 + - 7.399999999999997e-05 + - - 1.284835 + - -0.858023 + - 0.884353 + - - 1.284782 + - -0.858162 + - -0.884276 + - - 2.06337 + - 0.46519799999999994 + - -8.899999999999998e-05 + - - -0.138488 + - 1.189274 + - 0.885598 + - - -0.138541 + - 1.189136 + - -0.885757 + - - -1.980237 + - 0.083842 + - 6.5e-05 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethenol.yml b/input/reference_sets/main/Ethenol.yml index 5e966b8df1..74b836213e 100644 --- a/input/reference_sets/main/Ethenol.yml +++ b/input/reference_sets/main/Ethenol.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {1,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.56967244055518 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.193312 + - -0.208466 + - 0.0 + - - 0.035888 + - 0.437119 + - 0.0 + - - -1.19933 + - -0.111074 + - 0.0 + - - 1.251243 + - -1.291036 + - 0.0 + - - 2.118568 + - 0.3475979999999999 + - 0.0 + - - -0.024479999999999995 + - 1.5185919999999997 + - 0.0 + - - -1.125289 + - -1.068822 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethoxy.yml b/input/reference_sets/main/Ethoxy.yml index 91e44be9e3..14e2a3aced 100644 --- a/input/reference_sets/main/Ethoxy.yml +++ b/input/reference_sets/main/Ethoxy.yml @@ -10,6 +10,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -35.47432280543984 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1740609999999998 + - -0.206667 + - -2.9999999999999992e-06 + - - -0.223215 + - 0.47957099999999997 + - 4.0e-06 + - - -1.238777 + - -0.361602 + - 8.6e-05 + - - 1.263188 + - -0.847192 + - 0.884789 + - - 1.263131 + - -0.847292 + - -0.8847279999999997 + - - 2.002497 + - 0.520301 + - -7.1e-05 + - - -0.18033099999999996 + - 1.1958889999999995 + - 0.8873 + - - -0.18038999999999997 + - 1.195788 + - -0.8873749999999998 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethoxyacetonitrile.yml b/input/reference_sets/main/Ethoxyacetonitrile.yml index c6b190b55b..8a5634bce6 100644 --- a/input/reference_sets/main/Ethoxyacetonitrile.yml +++ b/input/reference_sets/main/Ethoxyacetonitrile.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.074286392664558 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.515892 + - -1.009849 + - -0.119142 + - - 1.791695 + - -0.126457 + - -0.019846 + - - 0.848669 + - 1.002949 + - 0.114958 + - - -0.42662799999999995 + - 0.706441 + - -0.353974 + - - -1.114787 + - -0.263906 + - 0.419596 + - - -2.489167 + - -0.456031 + - -0.172846 + - - 1.229444 + - 1.837758 + - -0.4739219999999999 + - - 0.8388179999999998 + - 1.3046629999999997 + - 1.170935 + - - -0.555182 + - -1.2071449999999995 + - 0.4149289999999999 + - - -1.181561 + - 0.081741 + - 1.46012 + - - -3.042327 + - -1.197414 + - 0.405042 + - - -2.415326 + - -0.805306 + - -1.20283 + - - -3.048026 + - 0.48009 + - -0.162538 + isotopes: + - 14 + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethoxyethene.yml b/input/reference_sets/main/Ethoxyethene.yml index f9b781545f..eb4e9ace1f 100644 --- a/input/reference_sets/main/Ethoxyethene.yml +++ b/input/reference_sets/main/Ethoxyethene.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -33.14796274486683 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.040932 + - -0.585715 + - 2.0e-06 + - - 1.3492759999999997 + - 0.549019 + - -2.9999999999999992e-06 + - - 0.015083 + - 0.711039 + - -1.4e-05 + - - -0.781442 + - -0.45955099999999993 + - -2.2e-05 + - - -2.232841 + - -0.043796 + - -3.4e-05 + - - 3.119577 + - -0.533595 + - 1.1e-05 + - - 1.585328 + - -1.56523 + - -2.0e-06 + - - 1.842492 + - 1.5139799999999999 + - 1.0e-06 + - - -0.543967 + - -1.060252 + - -0.885622 + - - -0.543982 + - -1.060254 + - 0.88558 + - - -2.463482 + - 0.549918 + - 0.884876 + - - -2.463467 + - 0.549919 + - -0.884947 + - - -2.872154 + - -0.927689 + - -4.0e-05 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethyl acetate.yml b/input/reference_sets/main/Ethyl acetate.yml index bce34f5537..7362d8fa2c 100644 --- a/input/reference_sets/main/Ethyl acetate.yml +++ b/input/reference_sets/main/Ethyl acetate.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -106.30543832167864 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.130366 + - -0.876889 + - -2.9999999999999992e-06 + - - 1.034178 + - 0.150612 + - 4.9e-05 + - - -0.172583 + - -0.431221 + - 6.3e-05 + - - -1.303013 + - 0.449251 + - 0.000112 + - - -2.5493 + - -0.401375 + - 0.000121 + - - 1.196825 + - 1.3403739999999997 + - 7.5e-05 + - - 2.039243 + - -1.514942 + - 0.879444 + - - 3.095149 + - -0.378028 + - -1.1e-05 + - - 2.039204 + - -1.5148929999999996 + - -0.879482 + - - -1.250776 + - 1.092037 + - -0.880458 + - - -1.250733 + - 1.091995 + - 0.880709 + - - -2.586896 + - -1.037328 + - 0.885107 + - - -3.431154 + - 0.24071 + - 0.000157 + - - -2.586938 + - -1.037287 + - -0.884893 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethyl bromide.yml b/input/reference_sets/main/Ethyl bromide.yml index 24fa5be38a..e63811763b 100644 --- a/input/reference_sets/main/Ethyl bromide.yml +++ b/input/reference_sets/main/Ethyl bromide.yml @@ -15,7 +15,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -15.330396538813995 + value: -15.330396538813991 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethyl methyl sulfite.yml b/input/reference_sets/main/Ethyl methyl sulfite.yml index 113e7f744f..81589b5cfc 100644 --- a/input/reference_sets/main/Ethyl methyl sulfite.yml +++ b/input/reference_sets/main/Ethyl methyl sulfite.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {7,S} 15 H u0 p0 c0 {7,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -119.99636853413786 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.029689 + - 0.262119 + - -0.23842699999999994 + - - 1.557549 + - 0.33497 + - -0.558705 + - - 0.844909 + - -0.3332 + - 0.507873 + - - -0.647884 + - -0.820235 + - 0.273153 + - - -0.762902 + - -1.445224 + - -1.024694 + - - -1.257526 + - 0.689176 + - 0.107989 + - - -2.626386 + - 0.734937 + - -0.283986 + - - 3.2450349999999992 + - 0.742602 + - 0.716163 + - - 3.364986 + - -0.773968 + - -0.191528 + - - 3.596082 + - 0.774161 + - -1.017943 + - - 1.3260549999999998 + - -0.164348 + - -1.500142 + - - 1.204588 + - 1.3654019999999998 + - -0.607116 + - - -2.755134 + - 0.33118699999999995 + - -1.288896 + - - -2.910325 + - 1.784524 + - -0.266893 + - - -3.256557 + - 0.181297 + - 0.418476 + isotopes: + - 12 + - 12 + - 16 + - 32 + - 16 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - S + - O + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethyl propyl sulfide.yml b/input/reference_sets/main/Ethyl propyl sulfide.yml index fac932d72a..5440c66487 100644 --- a/input/reference_sets/main/Ethyl propyl sulfide.yml +++ b/input/reference_sets/main/Ethyl propyl sulfide.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {5,S} 18 H u0 p0 c0 {5,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.584146323776746 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.445569 + - -0.220131 + - 0.714856 + - - -1.517065 + - -0.840108 + - -0.318822 + - - -0.6450719999999998 + - 0.166025 + - -1.063058 + - - 0.470803 + - 1.165016 + - -0.041815 + - - 1.457928 + - -0.10482 + - 0.788476 + - - 2.250628 + - -1.011464 + - -0.138437 + - - -1.8806399999999999 + - 0.297814 + - 1.490823 + - - -3.062544 + - -0.983252 + - 1.191412 + - - -3.112715 + - 0.510191 + - 0.250918 + - - -2.106572 + - -1.378032 + - -1.067546 + - - -0.881755 + - -1.5929289999999998 + - 0.15655399999999994 + - - -0.065502 + - -0.336454 + - -1.839063 + - - -1.271395 + - 0.907221 + - -1.565054 + - - 2.130339 + - 0.4662879999999999 + - 1.430734 + - - 0.814376 + - -0.68976 + - 1.4484339999999998 + - - 2.8758 + - -1.693445 + - 0.442141 + - - 1.5920079999999999 + - -1.619692 + - -0.760547 + - - 2.894338 + - -0.4275009999999999 + - -0.7971569999999998 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethyl.yml b/input/reference_sets/main/Ethyl.yml index 53e88feab6..dc3dc517fd 100644 --- a/input/reference_sets/main/Ethyl.yml +++ b/input/reference_sets/main/Ethyl.yml @@ -9,6 +9,55 @@ adjacency_list: | 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.108994150293643 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.691315 + - 6.2e-05 + - -0.002869 + - - 0.7903519999999999 + - 6.6e-05 + - -0.0205 + - - -1.102342 + - -0.879713 + - -0.502477 + - - -1.102116 + - 0.890748 + - -0.482943 + - - -1.084881 + - -0.011225 + - 1.024053 + - - 1.346043 + - -0.92639 + - 0.028234 + - - 1.346285 + - 0.925095 + - 0.048389 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylbenzene.yml b/input/reference_sets/main/Ethylbenzene.yml index 1a477cd468..25279a7f69 100644 --- a/input/reference_sets/main/Ethylbenzene.yml +++ b/input/reference_sets/main/Ethylbenzene.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {8,S} 18 H u0 p0 c0 {5,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.187417999239381 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.306996 + - 0.007287 + - -0.23679199999999997 + - - 1.6205149999999995 + - 1.202378 + - -0.08442199999999998 + - - 0.263202 + - 1.193788 + - 0.19748799999999997 + - - -0.4326439999999999 + - -0.003428 + - 0.332551 + - - 0.268483 + - -1.195178 + - 0.178046 + - - 1.625831 + - -1.1931439999999998 + - -0.103911 + - - -1.916647 + - -0.008709 + - 0.589366 + - - -2.727718 + - 0.002411 + - -0.706867 + - - 3.367568 + - 0.011401 + - -0.454052 + - - 2.14447 + - 2.145155 + - -0.181878 + - - -0.266289 + - 2.132556 + - 0.31838599999999995 + - - -0.256835 + - -2.138126 + - 0.283612 + - - 2.153948 + - -2.131882 + - -0.216683 + - - -2.181593 + - -0.8915799999999998 + - 1.175972 + - - -2.184868 + - 0.8616079999999999 + - 1.193009 + - - -2.4946629999999996 + - -0.872564 + - -1.316521 + - - -2.497879 + - 0.889915 + - -1.299393 + - - -3.7991579999999994 + - -0.001546 + - -0.499285 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylcyclobutane.yml b/input/reference_sets/main/Ethylcyclobutane.yml index e1de512616..1cdfaa971b 100644 --- a/input/reference_sets/main/Ethylcyclobutane.yml +++ b/input/reference_sets/main/Ethylcyclobutane.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.914633713377707 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.44001 + - -0.345629 + - 0.076435 + - - 1.31077 + - 0.623734 + - -0.24932699999999994 + - - -0.009718 + - 0.212478 + - 0.368087 + - - -0.703758 + - -1.073148 + - -0.141271 + - - -2.058568 + - -0.345179 + - 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b/input/reference_sets/main/Ethylene glycol.yml index fad565973f..b3590509ed 100644 --- a/input/reference_sets/main/Ethylene glycol.yml +++ b/input/reference_sets/main/Ethylene glycol.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {2,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -91.32801789683701 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.437041 + - -0.565783 + - -0.186925 + - - 0.730426 + - 0.56226 + - 0.270218 + - - -0.682142 + - 0.594796 + - -0.267001 + - - -1.3352039999999996 + - -0.568376 + - 0.215599 + - - 0.887853 + - -1.331096 + - 0.001813 + - - 1.272925 + - 1.444479 + - -0.073316 + - - 0.696403 + - 0.588743 + - 1.367256 + - - -0.653082 + - 0.598788 + - -1.362459 + - - -1.189217 + - 1.504524 + - 0.07724 + - - -2.151812 + - -0.698035 + - -0.2655 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylene.yml b/input/reference_sets/main/Ethylene.yml index f615bef923..aeed84cfeb 100644 --- a/input/reference_sets/main/Ethylene.yml +++ b/input/reference_sets/main/Ethylene.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 12.636188443874682 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6608509999999997 + - -3.6999999999999985e-05 + - 0.0 + - - -0.660872 + - 7.0e-06 + - -2.0e-06 + - - 1.229272 + - 0.922529 + - 0.0 + - - 1.2292109999999998 + - -0.9226409999999999 + - 0.0 + - - -1.2292309999999997 + - 0.922611 + - -2.0e-06 + - - -1.229293 + - -0.9225589999999999 + - -2.0e-06 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylenediamine.yml b/input/reference_sets/main/Ethylenediamine.yml index dc9c745c6a..8f275beaa5 100644 --- a/input/reference_sets/main/Ethylenediamine.yml +++ b/input/reference_sets/main/Ethylenediamine.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {2,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.4005926599963403 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.460764 + - -0.556074 + - -0.232684 + - - 0.722849 + - 0.5849639999999999 + - 0.283543 + - - -0.679961 + - 0.5975219999999999 + - -0.2989009999999999 + - - -1.412847 + - -0.591293 + - 0.12888 + - - 2.339709 + - -0.6748449999999999 + - 0.250635 + - - 0.90677 + - -1.391509 + - -0.087752 + - - 1.234717 + - 1.505739 + - -0.008362 + - - 0.6420429999999998 + - 0.5986069999999999 + - 1.383214 + - - -0.599695 + - 0.569655 + - -1.387639 + - - -1.175429 + - 1.538534 + - -0.024796 + - - -1.691386 + - -0.510464 + - 1.098017 + - - -2.251902 + - -0.721974 + - -0.417281 + isotopes: + - 14 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylidene.yml b/input/reference_sets/main/Ethylidene.yml index ddb3fa6885..3f4f7aa800 100644 --- a/input/reference_sets/main/Ethylidene.yml +++ b/input/reference_sets/main/Ethylidene.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {2,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 82.57675348926503 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.8393099999999998 + - 0.154997 + - -0.000524 + - - -0.611524 + - -0.024924 + - -0.000114 + - - 1.681009 + - -0.524392 + - 0.00065 + - - -0.956078 + - -0.576844 + - -0.884751 + - - -1.125337 + - 0.940314 + - -0.0018399999999999998 + - - -0.955978 + - -0.573625 + - 0.886562 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethylidyne.yml b/input/reference_sets/main/Ethylidyne.yml index 508a01012d..e8c3640109 100644 --- a/input/reference_sets/main/Ethylidyne.yml +++ b/input/reference_sets/main/Ethylidyne.yml @@ -7,6 +7,45 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 118.32517073102062 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.934726 + - 1.0e-06 + - -0.047055 + - - 0.499619 + - 0.0 + - -0.016998 + - - 0.569285 + - -1.1999999999999997e-05 + - 1.095418 + - - 1.004958 + - -0.909503 + - -0.366393 + - - 1.004959 + - 0.909509 + - -0.366374 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ethynol anion.yml b/input/reference_sets/main/Ethynol anion.yml index 2ac2c1ddb8..802d0ad859 100644 --- a/input/reference_sets/main/Ethynol anion.yml +++ b/input/reference_sets/main/Ethynol anion.yml @@ -1,10 +1,44 @@ RMG_version: 3.0.0 adjacency_list: | - 1 C u0 p1 c-1 {2,S} {3,D} - 2 H u0 p0 c0 {1,S} - 3 C u0 p0 c0 {1,D} {4,D} - 4 O u0 p2 c0 {3,D} + 1 O u0 p2 c0 {3,D} + 2 C u0 p1 c-1 {3,D} {4,S} + 3 C u0 p0 c0 {1,D} {2,D} + 4 H u0 p0 c0 {2,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.099857483732842 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.247175 + - -0.100848 + - 0.0 + - - 0.0016709999999999995 + - 0.021635 + - 0.0 + - - -1.213743 + - 0.006162 + - 0.0 + - - 2.150294 + - 0.469101 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + symbols: + - C + - C + - O + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: @@ -64,5 +98,5 @@ reference_data: units: kJ/mol value: -47.26 class: ThermoData -smiles: '[CH-]=C=O' +smiles: '[C-]=C=O' symmetry_number: 1.0 diff --git a/input/reference_sets/main/Fluoroacetylene.yml b/input/reference_sets/main/Fluoroacetylene.yml index 6c276cf823..116434767b 100644 --- a/input/reference_sets/main/Fluoroacetylene.yml +++ b/input/reference_sets/main/Fluoroacetylene.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {2,T} 4 H u0 p0 c0 {2,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.32152238763721 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.284098 + - - 0.0 + - 0.0 + - 0.094054 + - - 0.0 + - 0.0 + - -1.176339 + - - 0.0 + - 0.0 + - 2.3461839999999996 + isotopes: + - 12 + - 12 + - 19 + - 1 + symbols: + - C + - C + - F + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluorobenzene.yml b/input/reference_sets/main/Fluorobenzene.yml index 5bc6ae0d0f..6cb2f86311 100644 --- a/input/reference_sets/main/Fluorobenzene.yml +++ b/input/reference_sets/main/Fluorobenzene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {7,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.420440632199227 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8231859999999998 + - 2.9999999999999992e-06 + - 0.0 + - - 1.127561 + - 1.2001789999999999 + - 0.0 + - - -0.259137 + - 1.209644 + - 0.0 + - - -0.925542 + - -2.9999999999999992e-06 + - 0.0 + - - -0.259133 + - -1.209647 + - 0.0 + - - 1.127565 + - -1.200177 + - 0.0 + - - -2.266492 + - -5.0e-06 + - 0.0 + - - 2.905135 + - 4.0e-06 + - 0.0 + - - 1.665721 + - 2.139409 + - 0.0 + - - -0.823057 + - 2.132603 + - 0.0 + - - -0.823049 + - -2.132608 + - 0.0 + - - 1.665728 + - -2.139405 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - F + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluorodioxidanyl.yml b/input/reference_sets/main/Fluorodioxidanyl.yml index aa439037f4..a918a025db 100644 --- a/input/reference_sets/main/Fluorodioxidanyl.yml +++ b/input/reference_sets/main/Fluorodioxidanyl.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 O u0 p2 c0 {1,S} {3,S} 3 O u1 p2 c0 {2,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 6.380196752090144 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1841759999999995 + - -0.17290199999999997 + - 0.0 + - - -0.23789399999999997 + - 0.506205 + - 0.0 + - - -1.092367 + - -0.31179599999999996 + - 0.0 + isotopes: + - 19 + - 16 + - 16 + symbols: + - F + - O + - O wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoroethane.yml b/input/reference_sets/main/Fluoroethane.yml index f03784c2e6..b2e335535c 100644 --- a/input/reference_sets/main/Fluoroethane.yml +++ b/input/reference_sets/main/Fluoroethane.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -65.1359379637478 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.188338 + - -0.22373899999999997 + - 0.0 + - - -0.109291 + - 0.544136 + - 0.0 + - - -1.183662 + - -0.3347509999999999 + - 5.9999999999999985e-06 + - - 2.029097 + - 0.472749 + - -5.0e-06 + - - 1.262702 + - -0.854677 + - -0.886148 + - - 1.262706 + - -0.85467 + - 0.886153 + - - -0.203031 + - 1.173216 + - 0.8887149999999999 + - - -0.20303499999999997 + - 1.173209 + - -0.88872 + isotopes: + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoroform.yml b/input/reference_sets/main/Fluoroform.yml index 0dbae3b64f..3140610297 100644 --- a/input/reference_sets/main/Fluoroform.yml +++ b/input/reference_sets/main/Fluoroform.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} 5 H u0 p0 c0 {4,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -167.79060909521624 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -3.1e-05 + - 1.8e-05 + - -0.337149 + - - 0.590744 + - -1.100237 + - 0.127072 + - - -1.248222 + - 0.03853899999999999 + - 0.127203 + - - 0.657469 + - 1.061725 + - 0.127166 + - - -8.0e-05 + - 6.8e-05 + - -1.428757 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 1 + symbols: + - C + - F + - F + - F + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoroformyl.yml b/input/reference_sets/main/Fluoroformyl.yml index f75b7f922e..d2f40ec4a7 100644 --- a/input/reference_sets/main/Fluoroformyl.yml +++ b/input/reference_sets/main/Fluoroformyl.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 C u1 p0 c0 {1,S} {2,D} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -44.204515653931075 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.092188 + - -0.120428 + - 0.0 + - - -0.121789 + - 0.400765 + - 0.0 + - - -1.138508 + - -0.16435899999999998 + - 0.0 + isotopes: + - 19 + - 12 + - 16 + symbols: + - F + - C + - O wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoromethylene.yml b/input/reference_sets/main/Fluoromethylene.yml index 790d6f2ea6..46ea2f2473 100644 --- a/input/reference_sets/main/Fluoromethylene.yml +++ b/input/reference_sets/main/Fluoromethylene.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 C u0 p1 c0 {1,S} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 33.71656736093406 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.694919 + - 0.187172 + - 0.0 + - - -0.588112 + - -0.028599999999999997 + - 0.0 + - - 1.115914 + - -0.854781 + - 0.0 + isotopes: + - 12 + - 19 + - 1 + symbols: + - C + - F + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluoromethylidyne.yml b/input/reference_sets/main/Fluoromethylidyne.yml index 22364c8f89..bc92b77c74 100644 --- a/input/reference_sets/main/Fluoromethylidyne.yml +++ b/input/reference_sets/main/Fluoromethylidyne.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 F u0 p3 c0 {2,S} 2 C u1 p1 c0 {1,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 56.05891427858028 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.7614749999999999 + - - 0.0 + - 0.0 + - -0.507176 + isotopes: + - 12 + - 19 + symbols: + - C + - F wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fluorooxidanyl.yml b/input/reference_sets/main/Fluorooxidanyl.yml index 23e08252a6..d5baa29452 100644 --- a/input/reference_sets/main/Fluorooxidanyl.yml +++ b/input/reference_sets/main/Fluorooxidanyl.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 F u0 p3 c0 {2,S} 2 O u1 p2 c0 {1,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.148944664045537 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.7041129999999998 + - - 0.0 + - 0.0 + - -0.6254929999999997 + isotopes: + - 16 + - 19 + symbols: + - O + - F wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formaldehyde.yml b/input/reference_sets/main/Formaldehyde.yml index 2560fe6c3e..f95d141e69 100644 --- a/input/reference_sets/main/Formaldehyde.yml +++ b/input/reference_sets/main/Formaldehyde.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {2,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.53276922860898 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.523646 + - - 0.0 + - 0.0 + - -0.67142 + - - 0.939215 + - 0.0 + - 1.109726 + - - -0.939215 + - 0.0 + - 1.109726 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formate.yml b/input/reference_sets/main/Formate.yml index 684990db18..95be8a08b4 100644 --- a/input/reference_sets/main/Formate.yml +++ b/input/reference_sets/main/Formate.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {2,D} {4,S} 4 H u0 p0 c0 {3,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -106.78709870602856 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.311744 + - - -1.130284 + - 0.0 + - -0.208339 + - - 1.130284 + - 0.0 + - -0.208339 + - - 0.0 + - 0.0 + - 1.452086 + isotopes: + - 12 + - 16 + - 16 + - 1 + symbols: + - C + - O + - O + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formic acid.yml b/input/reference_sets/main/Formic acid.yml index 8e25e44f10..944a34e01f 100644 --- a/input/reference_sets/main/Formic acid.yml +++ b/input/reference_sets/main/Formic acid.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {3,S} 5 H u0 p0 c0 {1,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -90.91968583502356 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.129976 + - -0.398719 + - 0.000181 + - - -1.125164 + - 0.260402 + - 6.099999999999999e-05 + - - 1.113208 + - 0.089525 + - 0.00039699999999999995 + - - -0.10029 + - -1.49574 + - 0.000131 + - - 1.049314 + - 1.053961 + - 0.00043399999999999987 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formyl anion.yml b/input/reference_sets/main/Formyl anion.yml index 080279137c..f30577c1f3 100644 --- a/input/reference_sets/main/Formyl anion.yml +++ b/input/reference_sets/main/Formyl anion.yml @@ -1,9 +1,38 @@ RMG_version: 3.0.0 adjacency_list: | - 1 C u0 p1 c-1 {2,S} {3,D} - 2 H u0 p0 c0 {1,S} - 3 O u0 p2 c0 {1,D} + 1 O u0 p2 c0 {2,D} + 2 C u0 p1 c-1 {1,D} {3,S} + 3 H u0 p0 c0 {2,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.808907980303381 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.589448 + - 0.220462 + - 0.0 + - - -0.608372 + - -0.049988999999999985 + - 0.0 + - - 1.25027 + - -0.841067 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + symbols: + - C + - O + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: @@ -58,5 +87,5 @@ reference_data: units: kJ/mol value: 12.02 class: ThermoData -smiles: '[CH-]=O' +smiles: '[C-]=O' symmetry_number: 1.0 diff --git a/input/reference_sets/main/Formyl chloride.yml b/input/reference_sets/main/Formyl chloride.yml index 0a3d3473a1..3068426751 100644 --- a/input/reference_sets/main/Formyl chloride.yml +++ b/input/reference_sets/main/Formyl chloride.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {2,D} {4,S} 4 H u0 p0 c0 {3,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -45.174387112958904 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6824259999999999 + - -0.425446 + - 0.0 + - - 1.5826719999999996 + - 0.3295839999999999 + - 0.0 + - - -1.014509 + - 0.076912 + - 0.0 + - - 0.7491059999999998 + - -1.519804 + - 0.0 + isotopes: + - 12 + - 16 + - 35 + - 1 + symbols: + - C + - O + - Cl + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formyl fluoride.yml b/input/reference_sets/main/Formyl fluoride.yml index b766f2c512..abaa17a0fb 100644 --- a/input/reference_sets/main/Formyl fluoride.yml +++ b/input/reference_sets/main/Formyl fluoride.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {2,D} {4,S} 4 H u0 p0 c0 {3,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -92.86063353534209 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.082874 + - -0.193281 + - 0.0 + - - -0.126688 + - 0.3754839999999999 + - 0.0 + - - -1.12196 + - -0.246081 + - 0.0 + - - -0.016474 + - 1.4656849999999997 + - 0.0 + isotopes: + - 19 + - 12 + - 16 + - 1 + symbols: + - F + - C + - O + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formyl.yml b/input/reference_sets/main/Formyl.yml index b93cb396af..a48a4cb941 100644 --- a/input/reference_sets/main/Formyl.yml +++ b/input/reference_sets/main/Formyl.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 C u1 p0 c0 {1,D} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.997403148207295 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.558064 + - -0.172554 + - 0.0 + - - 1.359756 + - 0.61371 + - 0.0 + - - -0.5886489999999999 + - 0.05293699999999999 + - 0.0 + isotopes: + - 12 + - 1 + - 16 + symbols: + - C + - H + - O wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Formyloxidanyl.yml b/input/reference_sets/main/Formyloxidanyl.yml index 899433f971..6dbdab71c4 100644 --- a/input/reference_sets/main/Formyloxidanyl.yml +++ b/input/reference_sets/main/Formyloxidanyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,S} {2,D} {4,S} 4 H u0 p0 c0 {3,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.385440838248922 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.05510499999999999 + - -0.221455 + - -5.9999999999999985e-06 + - - -1.168075 + - 0.211057 + - 5.9999999999999985e-06 + - - 1.143438 + - 0.120862 + - 4.0e-06 + - - 0.079745 + - -1.372561 + - -3.8e-05 + isotopes: + - 12 + - 16 + - 16 + - 1 + symbols: + - C + - O + - O + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fulminic acid.yml b/input/reference_sets/main/Fulminic acid.yml index c872d26c30..027ea120c8 100644 --- a/input/reference_sets/main/Fulminic acid.yml +++ b/input/reference_sets/main/Fulminic acid.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p1 c-1 {2,T} 4 H u0 p0 c0 {1,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 54.82196418394269 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.075629 + - -0.119857 + - 0.0 + - - -0.233653 + - 0.02493 + - 0.0 + - - -1.399669 + - 0.003573 + - 0.0 + - - 1.438867 + - 0.774868 + - 0.0 + isotopes: + - 16 + - 14 + - 12 + - 1 + symbols: + - O + - N + - C + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Fulvene.yml b/input/reference_sets/main/Fulvene.yml index 1150c2644c..e5d22f24bd 100644 --- a/input/reference_sets/main/Fulvene.yml +++ b/input/reference_sets/main/Fulvene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {6,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 54.39842598297396 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.090218 + - -1.1999999999999997e-05 + - 0.0 + - - 0.758176 + - -2.0e-06 + - 0.0 + - - -0.126397 + - 1.173887 + - 0.0 + - - -1.395034 + - 0.735079 + - 0.0 + - - -1.3950449999999999 + - -0.735051 + - 0.0 + - - -0.126415 + - -1.173878 + - 0.0 + - - 2.653566 + - 0.925354 + - 0.0 + - - 2.653552 + - -0.925386 + - 0.0 + - - 0.216411 + - 2.197498 + - 0.0 + - - -2.285136 + - 1.347539 + - 0.0 + - - -2.285156 + - -1.347498 + - 0.0 + - - 0.216379 + - -2.197494 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Furan.yml b/input/reference_sets/main/Furan.yml index 4732209337..dac21645b9 100644 --- a/input/reference_sets/main/Furan.yml +++ b/input/reference_sets/main/Furan.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {5,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.068580115658 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.000256 + - -1.14991 + - 0.0 + - - -1.085601 + - -0.346321 + - 0.0 + - - -0.715102 + - 0.952729 + - 0.0 + - - 0.714705 + - 0.953038 + - 0.0 + - - 1.085765 + - -0.345851 + - 0.0 + - - -2.04114 + - -0.841286 + - 0.0 + - - -1.371921 + - 1.806036 + - 0.0 + - - 1.371156 + - 1.806629 + - 0.0 + - - 2.041518 + - -0.840403 + - 0.0 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Glyoxal.yml b/input/reference_sets/main/Glyoxal.yml index eafeb059bc..7d56e3b1b6 100644 --- a/input/reference_sets/main/Glyoxal.yml +++ b/input/reference_sets/main/Glyoxal.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {4,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -52.55275302513441 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.71317 + - -0.170075 + - 0.0 + - - 0.6557819999999999 + - 0.389052 + - 0.0 + - - -0.655786 + - -0.38905399999999996 + - 0.0 + - - -1.713174 + - 0.170073 + - 0.0 + - - 0.544324 + - 1.489847 + - 0.0 + - - -0.544328 + - -1.489849 + - 0.0 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrazine.yml b/input/reference_sets/main/Hydrazine.yml index e07addd5a3..ed33e5d29f 100644 --- a/input/reference_sets/main/Hydrazine.yml +++ b/input/reference_sets/main/Hydrazine.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.015762327596285 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.7036589999999999 + - 0.071235 + - 0.095465 + - - -0.7036499999999998 + - 0.071347 + - -0.09538 + - - 1.140566 + - 0.320772 + - -0.779514 + - - 1.056648 + - -0.83254 + - 0.385817 + - - -1.056655 + - -0.832122 + - -0.38666199999999995 + - - -1.140551 + - 0.31999199999999994 + - 0.779856 + isotopes: + - 14 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrazinecarbothioamide.yml b/input/reference_sets/main/Hydrazinecarbothioamide.yml index 753a01b59c..cf21c26b01 100644 --- a/input/reference_sets/main/Hydrazinecarbothioamide.yml +++ b/input/reference_sets/main/Hydrazinecarbothioamide.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 32.96372695247899 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.182004 + - 0.269659 + - 0.00084 + - - 0.858895 + - 0.693724 + - 0.000379 + - - -0.174031 + - -0.18491599999999994 + - -0.00010299999999999997 + - - 0.170465 + - -1.478501 + - -8.8e-05 + - - -1.748349 + - 0.36245099999999997 + - -0.000661 + - - 2.663418 + - 0.592889 + - 0.829208 + - - 2.664044 + - 0.5930379999999997 + - -0.827106 + - - 0.614575 + - 1.670336 + - 0.000367 + - - -0.5615 + - -2.161649 + - -0.000436 + - - 1.14186 + - -1.73872 + - 0.000261 + isotopes: + - 14 + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - C + - N + - S + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrazino.yml b/input/reference_sets/main/Hydrazino.yml index b2a3124ec9..cf59fb2014 100644 --- a/input/reference_sets/main/Hydrazino.yml +++ b/input/reference_sets/main/Hydrazino.yml @@ -7,6 +7,45 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {2,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 54.58662671578282 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.591647 + - -0.025643999999999997 + - 0.069745 + - - -0.734177 + - 0.151488 + - -0.025488 + - - 1.017047 + - -0.9023389999999999 + - -0.196449 + - - 1.130755 + - 0.79411 + - -0.153448 + - - -1.148917 + - -0.7790099999999999 + - 0.025418 + isotopes: + - 14 + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - N + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrazoic acid.yml b/input/reference_sets/main/Hydrazoic acid.yml index 6fbc6aa34f..93f18ae31c 100644 --- a/input/reference_sets/main/Hydrazoic acid.yml +++ b/input/reference_sets/main/Hydrazoic acid.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 N u0 p2 c-1 {2,D} 4 H u0 p0 c0 {1,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 69.72404725697106 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.110995 + - -0.134901 + - 0.0 + - - -0.11050899999999997 + - 0.017764 + - 0.0 + - - -1.229502 + - 0.009478 + - 0.0 + - - 1.574076 + - 0.769402 + - 0.0 + isotopes: + - 14 + - 14 + - 14 + - 1 + symbols: + - N + - N + - N + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen chloride.yml b/input/reference_sets/main/Hydrogen chloride.yml index 4146c13abe..61f1c48a23 100644 --- a/input/reference_sets/main/Hydrogen chloride.yml +++ b/input/reference_sets/main/Hydrogen chloride.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 Cl u0 p3 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.030958655868076 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.070661 + - - 0.0 + - 0.0 + - -1.207613 + isotopes: + - 35 + - 1 + symbols: + - Cl + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen cyanide.yml b/input/reference_sets/main/Hydrogen cyanide.yml index 73f21d6cb0..8bf97e8669 100644 --- a/input/reference_sets/main/Hydrogen cyanide.yml +++ b/input/reference_sets/main/Hydrogen cyanide.yml @@ -4,13 +4,42 @@ adjacency_list: | 2 C u0 p0 c0 {1,T} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 29.72315951948186 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -0.49542499999999995 + - - 0.0 + - 0.0 + - 0.648128 + - - 0.0 + - 0.0 + - -1.563045 + isotopes: + - 12 + - 14 + - 1 + symbols: + - C + - N + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: 30.90145886796683 + value: 30.901458867966824 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydrogen fluoride.yml b/input/reference_sets/main/Hydrogen fluoride.yml index 6391e9457c..8cc6a5d6f9 100644 --- a/input/reference_sets/main/Hydrogen fluoride.yml +++ b/input/reference_sets/main/Hydrogen fluoride.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 F u0 p3 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -63.50093504556009 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.089559 + - - 0.0 + - 0.0 + - -0.828457 + isotopes: + - 19 + - 1 + symbols: + - F + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen isocyanide.yml b/input/reference_sets/main/Hydrogen isocyanide.yml index 0c5a4ab9ee..8af3e6840d 100644 --- a/input/reference_sets/main/Hydrogen isocyanide.yml +++ b/input/reference_sets/main/Hydrogen isocyanide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 C u0 p1 c-1 {1,T} 3 H u0 p0 c0 {1,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 44.802243479764655 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.735077 + - - 0.0 + - 0.0 + - -0.427434 + - - 0.0 + - 0.0 + - -1.423334 + isotopes: + - 12 + - 14 + - 1 + symbols: + - C + - N + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen peroxide.yml b/input/reference_sets/main/Hydrogen peroxide.yml index a8d111020b..ebf052e04c 100644 --- a/input/reference_sets/main/Hydrogen peroxide.yml +++ b/input/reference_sets/main/Hydrogen peroxide.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {2,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.971329291126764 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.702619 + - -0.117247 + - -0.047044 + - - 0.702619 + - 0.117247 + - -0.047044 + - - -1.017667 + - 0.634429 + - 0.465162 + - - 1.017667 + - -0.634429 + - 0.465162 + isotopes: + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - O + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydrogen sulfide.yml b/input/reference_sets/main/Hydrogen sulfide.yml index 019c7d66c0..7c1ee81cba 100644 --- a/input/reference_sets/main/Hydrogen sulfide.yml +++ b/input/reference_sets/main/Hydrogen sulfide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.559267156502045 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.100466 + - - -0.968987 + - 0.0 + - -0.823098 + - - 0.968987 + - 0.0 + - -0.823098 + isotopes: + - 32 + - 1 + - 1 + symbols: + - S + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxide.yml b/input/reference_sets/main/Hydroxide.yml index 060102cd3a..de992effd2 100644 --- a/input/reference_sets/main/Hydroxide.yml +++ b/input/reference_sets/main/Hydroxide.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 O u0 p3 c-1 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.926729719368641 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.106989 + - - 0.0 + - 0.0 + - -0.857528 + isotopes: + - 16 + - 1 + symbols: + - O + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxyformyl.yml b/input/reference_sets/main/Hydroxyformyl.yml index 09970da565..8d18fc3892 100644 --- a/input/reference_sets/main/Hydroxyformyl.yml +++ b/input/reference_sets/main/Hydroxyformyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 C u1 p0 c0 {1,S} {2,D} 4 H u0 p0 c0 {1,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -43.28896644199309 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.110267 + - -0.020227 + - 0.0 + - - -0.133055 + - 0.419283 + - 0.0 + - - -1.152763 + - -0.171532 + - 0.0 + - - 1.110452 + - -0.992255 + - 0.0 + isotopes: + - 16 + - 12 + - 16 + - 1 + symbols: + - O + - C + - O + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxyl.yml b/input/reference_sets/main/Hydroxyl.yml index 131aaeaf11..bcff8deb99 100644 --- a/input/reference_sets/main/Hydroxyl.yml +++ b/input/reference_sets/main/Hydroxyl.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 O u1 p2 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.495583177826534 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.106722 + - - 0.0 + - 0.0 + - -0.8642409999999999 + isotopes: + - 16 + - 1 + symbols: + - O + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxylamine.yml b/input/reference_sets/main/Hydroxylamine.yml index 3a5be0a0ed..fd2b785b17 100644 --- a/input/reference_sets/main/Hydroxylamine.yml +++ b/input/reference_sets/main/Hydroxylamine.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {1,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.495413924094716 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.678358 + - -1.9e-05 + - -0.149546 + - - 0.715472 + - 7.0e-06 + - 0.139026 + - - -1.041248 + - -0.811925 + - 0.338922 + - - -1.041244 + - 0.811988 + - 0.338758 + - - 1.115433 + - -8.0e-05 + - -0.731715 + isotopes: + - 14 + - 16 + - 1 + - 1 + - 1 + symbols: + - N + - O + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxymethyl.yml b/input/reference_sets/main/Hydroxymethyl.yml index a9984065ca..a6679d2169 100644 --- a/input/reference_sets/main/Hydroxymethyl.yml +++ b/input/reference_sets/main/Hydroxymethyl.yml @@ -7,6 +7,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {1,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.862871505970038 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.679608 + - -0.028901 + - 0.073317 + - - -0.665182 + - 0.12378999999999997 + - -0.028777999999999995 + - - 1.234924 + - 0.8826199999999998 + - -0.08692599999999999 + - - 1.116034 + - -0.996549 + - -0.143203 + - - -1.095726 + - -0.728285 + - 0.052253 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxymethylene.yml b/input/reference_sets/main/Hydroxymethylene.yml index c5b5774a77..ce9d112357 100644 --- a/input/reference_sets/main/Hydroxymethylene.yml +++ b/input/reference_sets/main/Hydroxymethylene.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {1,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.199579643593104 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.7011759999999998 + - 0.224915 + - 0.0 + - - -0.544676 + - -0.15284299999999998 + - 0.0 + - - 1.249338 + - -0.744456 + - 0.0 + - - -1.107728 + - 0.630853 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxymethylium.yml b/input/reference_sets/main/Hydroxymethylium.yml index 244d9c8696..d8a4224f39 100644 --- a/input/reference_sets/main/Hydroxymethylium.yml +++ b/input/reference_sets/main/Hydroxymethylium.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {1,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 166.35037465292584 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.620793 + - -0.034314 + - 0.0 + - - -0.608205 + - 0.128179 + - 0.0 + - - 1.069384 + - -1.030104 + - 0.0 + - - 1.221671 + - 0.874844 + - 0.0 + - - -1.152997 + - -0.6843019999999999 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hydroxyoxomethylium.yml b/input/reference_sets/main/Hydroxyoxomethylium.yml index b750be9a46..61d6155c3f 100644 --- a/input/reference_sets/main/Hydroxyoxomethylium.yml +++ b/input/reference_sets/main/Hydroxyoxomethylium.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c+1 {1,S} {2,D} 4 H u0 p0 c0 {1,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 138.72854145886785 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.099401 + - 0.104945 + - 0.0 + - - -0.110409 + - -0.010965 + - 0.0 + - - -1.2284209999999998 + - -0.014609 + - 0.0 + - - 1.676461 + - -0.6906289999999998 + - 0.0 + isotopes: + - 16 + - 12 + - 16 + - 1 + symbols: + - O + - C + - O + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hypochlorous acid.yml b/input/reference_sets/main/Hypochlorous acid.yml index 81d3f17a47..d015588896 100644 --- a/input/reference_sets/main/Hypochlorous acid.yml +++ b/input/reference_sets/main/Hypochlorous acid.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p2 c0 {1,S} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.582427473809798 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.083924 + - 0.117096 + - 0.0 + - - -0.588316 + - -0.009529 + - 0.0 + - - 1.383204 + - -0.79834 + - 0.0 + isotopes: + - 16 + - 35 + - 1 + symbols: + - O + - Cl + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hypoflorous acid.yml b/input/reference_sets/main/Hypoflorous acid.yml index d1063a71ad..052e9e83ec 100644 --- a/input/reference_sets/main/Hypoflorous acid.yml +++ b/input/reference_sets/main/Hypoflorous acid.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p2 c0 {1,S} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.677699394888876 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6871949999999999 + - 0.118143 + - 0.0 + - - -0.712847 + - -0.015889 + - 0.0 + - - 0.9320209999999999 + - -0.817278 + - 0.0 + isotopes: + - 16 + - 19 + - 1 + symbols: + - O + - F + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Hypofluorite.yml b/input/reference_sets/main/Hypofluorite.yml index 997711595c..f812a35d32 100644 --- a/input/reference_sets/main/Hypofluorite.yml +++ b/input/reference_sets/main/Hypofluorite.yml @@ -3,6 +3,30 @@ adjacency_list: | 1 F u0 p3 c0 {2,S} 2 O u0 p3 c-1 {1,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.286973043133106 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.792183 + - - 0.0 + - 0.0 + - -0.704213 + isotopes: + - 16 + - 19 + symbols: + - O + - F wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Imidogen.yml b/input/reference_sets/main/Imidogen.yml index 3d472e717d..f35bc16b25 100644 --- a/input/reference_sets/main/Imidogen.yml +++ b/input/reference_sets/main/Imidogen.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 N u2 p1 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 81.88460209349914 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.130446 + - - 0.0 + - 0.0 + - -0.908137 + isotopes: + - 14 + - 1 + symbols: + - N + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Iminomethyl.yml b/input/reference_sets/main/Iminomethyl.yml index 8bc90aca18..c4a618c881 100644 --- a/input/reference_sets/main/Iminomethyl.yml +++ b/input/reference_sets/main/Iminomethyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {1,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 69.29644919024517 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.631924 + - 0.123475 + - 0.0 + - - -0.584459 + - 0.09834499999999997 + - 0.0 + - - 1.406131 + - -0.6548 + - 0.0 + - - -1.105021 + - -0.781631 + - 0.0 + isotopes: + - 12 + - 14 + - 1 + - 1 + symbols: + - C + - N + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Isobutene.yml b/input/reference_sets/main/Isobutene.yml index ee4a817a48..1ff4376c7f 100644 --- a/input/reference_sets/main/Isobutene.yml +++ b/input/reference_sets/main/Isobutene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.0917171550204903 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.268872 + - -0.6761669999999997 + - -0.000254 + - - -1.0e-06 + - 0.125104 + - -5.0e-06 + - - -7.0e-06 + - 1.452109 + - -6.0e-05 + - - -1.268867 + - -0.676178 + - 0.00031 + - - 1.312759 + - -1.327378 + - -0.8779659999999999 + - - 1.3131509999999997 + - -1.327303 + - 0.8774939999999998 + - - 2.151788 + - -0.03767 + - -0.000479 + - - -0.924129 + - 2.017996 + - 0.000123 + - - 0.92411 + - 2.018004 + - -0.000289 + - - -2.151789 + - -0.037689 + - 0.000483 + - - -1.31314 + - -1.327386 + - -0.877385 + - - -1.312747 + - -1.327318 + - 0.878075 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Isocyanic acid.yml b/input/reference_sets/main/Isocyanic acid.yml index a991fc8ac9..dbf6e9d6be 100644 --- a/input/reference_sets/main/Isocyanic acid.yml +++ b/input/reference_sets/main/Isocyanic acid.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,D} {2,D} 4 H u0 p0 c0 {2,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.58493088658838 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.152429 + - -0.113999 + - 0.0 + - - -0.047599 + - 0.018772 + - 0.0 + - - -1.2070289999999997 + - 0.010461 + - 0.0 + - - 1.8229789999999997 + - 0.63191 + - 0.0 + isotopes: + - 14 + - 12 + - 16 + - 1 + symbols: + - N + - C + - O + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Isofulminic acid.yml b/input/reference_sets/main/Isofulminic acid.yml index 063ce53481..2baaeaf207 100644 --- a/input/reference_sets/main/Isofulminic acid.yml +++ b/input/reference_sets/main/Isofulminic acid.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 C u0 p0 c0 {2,T} {4,S} 4 H u0 p0 c0 {3,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 40.77926391631617 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.1710479999999996 + - - 0.0 + - 0.0 + - 0.01959 + - - 0.0 + - 0.0 + - -1.172497 + - - 0.0 + - 0.0 + - 2.232213 + isotopes: + - 12 + - 14 + - 16 + - 1 + symbols: + - C + - N + - O + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Isoprene.yml b/input/reference_sets/main/Isoprene.yml index cd55887dea..2aa64bb056 100644 --- a/input/reference_sets/main/Isoprene.yml +++ b/input/reference_sets/main/Isoprene.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.041834415885287 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.650336 + - -1.39645 + - -2.6e-05 + - - -0.516612 + - 0.098249 + - -1.5e-05 + - - -1.581388 + - 0.8997399999999998 + - -3.1e-05 + - - 0.830386 + - 0.679616 + - 1.5e-05 + - - 1.970206 + - -0.003666 + - 3.5e-05 + - - -1.697543 + - -1.6954529999999999 + - -4.9e-05 + - - -0.168532 + - -1.830552 + - -0.8794659999999999 + - - -0.16856899999999997 + - -1.830562 + - 0.879429 + - - -2.589929 + - 0.505075 + - -5.4e-05 + - - -1.4737619999999998 + - 1.977995 + - -2.3e-05 + - - 0.86928 + - 1.765151 + - 2.1e-05 + - - 1.99434 + - -1.08668 + - 3.0e-05 + - - 2.925416 + - 0.504945 + - 5.7e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ketene.yml b/input/reference_sets/main/Ketene.yml index 5c018605c2..e80ecfc432 100644 --- a/input/reference_sets/main/Ketene.yml +++ b/input/reference_sets/main/Ketene.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.109909619952607 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.203377 + - - 0.0 + - 0.0 + - -0.103642 + - - 0.0 + - 0.0 + - -1.258502 + - - 0.939888 + - 0.0 + - 1.732407 + - - -0.939888 + - 0.0 + - 1.732407 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Malononitrile.yml b/input/reference_sets/main/Malononitrile.yml index 593bf0f4c1..cd4d4376aa 100644 --- a/input/reference_sets/main/Malononitrile.yml +++ b/input/reference_sets/main/Malononitrile.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {3,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 59.59451518521402 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.187751 + - -0.5853409999999998 + - 0.0 + - - 1.21788 + - 0.022995 + - 0.0 + - - 5.0e-06 + - 0.832546 + - 0.0 + - - -1.2178739999999997 + - 0.023000999999999997 + - 0.0 + - - -2.187748 + - -0.5853309999999999 + - 0.0 + - - 5.9999999999999985e-06 + - 1.477531 + - -0.881397 + - - 5.9999999999999985e-06 + - 1.477531 + - 0.881397 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - N + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Metadifluorobenzene.yml b/input/reference_sets/main/Metadifluorobenzene.yml index e45d45420b..6ce5e2a049 100644 --- a/input/reference_sets/main/Metadifluorobenzene.yml +++ b/input/reference_sets/main/Metadifluorobenzene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {8,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -70.69249330461737 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.334234 + - 0.0 + - 0.9778629999999999 + - - 1.17875 + - 0.0 + - 0.304233 + - - 1.207478 + - 0.0 + - -1.076927 + - - 0.0 + - 0.0 + - -1.758284 + - - -1.207478 + - 0.0 + - -1.076927 + - - -1.17875 + - 0.0 + - 0.304233 + - - -2.334234 + - 0.0 + - 0.9778629999999999 + - - 0.0 + - 0.0 + - 1.024547 + - - 2.155775 + - 0.0 + - -1.59545 + - - 0.0 + - 0.0 + - -2.840315 + - - -2.155775 + - 0.0 + - -1.59545 + - - 0.0 + - 0.0 + - 2.104988 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - C + - F + - C + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methane.yml b/input/reference_sets/main/Methane.yml index 1af27b37c8..f4213a777a 100644 --- a/input/reference_sets/main/Methane.yml +++ b/input/reference_sets/main/Methane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.1251532958898 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -3.3e-05 + - 1.0e-06 + - -8.0e-06 + - - -0.21460299999999993 + - -0.892239 + - -0.5862519999999999 + - - -0.532118 + - -0.05237399999999998 + - 0.9486479999999999 + - - 1.070859 + - 0.062359 + - 0.18739699999999998 + - - -0.324284 + - 0.882241 + - -0.549847 + isotopes: + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methanethiol.yml b/input/reference_sets/main/Methanethiol.yml index 0a9bea9524..fad798dc66 100644 --- a/input/reference_sets/main/Methanethiol.yml +++ b/input/reference_sets/main/Methanethiol.yml @@ -7,13 +7,57 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {1,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.889741650994487 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.149669 + - -0.019813 + - -3.8e-05 + - - -0.657861 + - 0.08618999999999997 + - -0.000179 + - - 1.517367 + - -0.521075 + - 0.892866 + - - 1.517474 + - -0.521624 + - -0.89259 + - - 1.516269 + - 1.00539 + - -0.00033099999999999997 + - - -0.901735 + - -1.230011 + - 0.000237 + isotopes: + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -7.039550217165975 + value: -7.039550217165974 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methanide.yml b/input/reference_sets/main/Methanide.yml index 05c8f1dcb4..fa44cd17c8 100644 --- a/input/reference_sets/main/Methanide.yml +++ b/input/reference_sets/main/Methanide.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 43.88432759962135 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0e-05 + - -1.0e-05 + - -0.15359 + - - 0.34502499999999997 + - -0.95548 + - 0.298489 + - - -0.9999009999999999 + - 0.178917 + - 0.298581 + - - 0.654946 + - 0.7764829999999998 + - 0.298546 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: @@ -64,5 +98,5 @@ reference_data: units: kJ/mol value: 137.63 class: ThermoData -smiles: '[CH3-]' +smiles: '[CH-]' symmetry_number: 3.0 diff --git a/input/reference_sets/main/Methanimine.yml b/input/reference_sets/main/Methanimine.yml index 25bd2fc83c..adf27684cf 100644 --- a/input/reference_sets/main/Methanimine.yml +++ b/input/reference_sets/main/Methanimine.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {1,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.184267726762336 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.583169 + - -0.030039 + - 0.0 + - - -0.6638499999999998 + - 0.15375 + - 0.0 + - - 1.243337 + - 0.8376029999999998 + - 0.0 + - - 1.068261 + - -1.011342 + - 0.0 + - - -1.165419 + - -0.733533 + - 0.0 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methanol.yml b/input/reference_sets/main/Methanol.yml index 8a5921c325..ce4b6ad6d4 100644 --- a/input/reference_sets/main/Methanol.yml +++ b/input/reference_sets/main/Methanol.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {2,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -47.25613158498235 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.659709 + - -0.020405 + - -1.4e-05 + - - -0.7434979999999998 + - 0.121564 + - -5.8e-05 + - - 1.023505 + - -0.544904 + - 0.890883 + - - 1.082081 + - 0.983593 + - -0.000184 + - - 1.023529 + - -0.545215 + - -0.890718 + - - -1.140431 + - -0.749267 + - 8.0e-05 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methoxide.yml b/input/reference_sets/main/Methoxide.yml index f091d22f96..fa9cba741f 100644 --- a/input/reference_sets/main/Methoxide.yml +++ b/input/reference_sets/main/Methoxide.yml @@ -6,13 +6,52 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.544079653719358 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.525902 + - -1.9e-05 + - 9.0e-06 + - - 0.791795 + - 9.1e-05 + - -8.0e-05 + - - -1.034975 + - -0.667379 + - -0.776673 + - - -1.035083 + - 1.006249 + - -0.189476 + - - -1.034916 + - -0.339054 + - 0.9663039999999998 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.5880090181618 + value: -30.58800901816179 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Methoxy.yml b/input/reference_sets/main/Methoxy.yml index ddef498d9a..996a48cce0 100644 --- a/input/reference_sets/main/Methoxy.yml +++ b/input/reference_sets/main/Methoxy.yml @@ -7,6 +7,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.5765123092876623 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.570533 + - 5.0e-06 + - -0.01385 + - - 0.786261 + - -1.8e-05 + - -0.006207 + - - -1.001741 + - -0.9081889999999998 + - -0.456659 + - - -0.868502 + - 0.000411 + - 1.051731 + - - -1.001705 + - 0.9078849999999998 + - -0.457338 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methoxyacetonitrile.yml b/input/reference_sets/main/Methoxyacetonitrile.yml index 317ce23cbf..b67fc27e39 100644 --- a/input/reference_sets/main/Methoxyacetonitrile.yml +++ b/input/reference_sets/main/Methoxyacetonitrile.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -10.019950890198043 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.159198 + - -0.6218999999999998 + - 0.093425 + - - 1.247605 + - 0.06167 + - -0.03439 + - - 0.062363 + - 0.926656 + - -0.205231 + - - -1.071674 + - 0.4265339999999999 + - 0.427745 + - - -1.55332 + - -0.7750599999999999 + - -0.135072 + - - -0.09684699999999997 + - 1.06531 + - -1.283076 + - - 0.28113 + - 1.89948 + - 0.235464 + - - -1.79692 + - -0.642673 + - -1.1961109999999997 + - - -2.456704 + - -1.037076 + - 0.410706 + - - -0.823294 + - -1.585294 + - -0.034082 + isotopes: + - 14 + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - O + - C + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl fluoride.yml b/input/reference_sets/main/Methyl fluoride.yml index 1f7188415d..ab0f49eff1 100644 --- a/input/reference_sets/main/Methyl fluoride.yml +++ b/input/reference_sets/main/Methyl fluoride.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -56.56722785668739 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.63079 + - 5.0e-06 + - 3.5e-05 + - - -0.747869 + - -9.0e-06 + - -2.8e-05 + - - 0.9859169999999998 + - 0.8937309999999998 + - -0.515807 + - - 0.985832 + - -0.00012 + - 1.031977 + - - 0.985901 + - -0.8936059999999998 + - -0.516017 + isotopes: + - 12 + - 19 + - 1 + - 1 + - 1 + symbols: + - C + - F + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl formate.yml b/input/reference_sets/main/Methyl formate.yml index 51fc93df05..ad210aa3f1 100644 --- a/input/reference_sets/main/Methyl formate.yml +++ b/input/reference_sets/main/Methyl formate.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {4,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -86.96214868241941 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.355279 + - -0.400015 + - -0.000155 + - - 0.46850399999999987 + - 0.719941 + - -0.00053 + - - -0.829444 + - 0.4298809999999999 + - 0.000154 + - - -1.3006 + - -0.6688269999999998 + - 0.00104 + - - 1.195668 + - -1.012785 + - -0.887108 + - - 2.358342 + - 0.016858 + - -0.00082 + - - 1.196368 + - -1.011635 + - 0.8877169999999999 + - - -1.410241 + - 1.3617129999999997 + - -0.000221 + isotopes: + - 12 + - 16 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - O + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl hydroperoxide.yml b/input/reference_sets/main/Methyl hydroperoxide.yml index 389967e3b1..4c61e15dcf 100644 --- a/input/reference_sets/main/Methyl hydroperoxide.yml +++ b/input/reference_sets/main/Methyl hydroperoxide.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {2,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.347953146562325 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.115719 + - -0.223396 + - -0.020823 + - - -0.024306 + - 0.599561 + - 0.026208 + - - -1.155986 + - -0.261257 + - 0.10278399999999999 + - - 1.959963 + - 0.46708 + - -0.029035999999999992 + - - 1.131391 + - -0.8368499999999999 + - -0.927202 + - - 1.174165 + - -0.8662909999999999 + - 0.860965 + - - -1.570665 + - -0.105184 + - -0.752557 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl nitrate.yml b/input/reference_sets/main/Methyl nitrate.yml index f29ddfa4a2..d665aa0aac 100644 --- a/input/reference_sets/main/Methyl nitrate.yml +++ b/input/reference_sets/main/Methyl nitrate.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {5,S} 8 H u0 p0 c0 {5,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.082868311809012 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.458882 + - -1.238647 + - 0.00022999999999999998 + - - -0.61276 + - -0.049247 + - 3.1e-05 + - - -1.621045 + - 0.583731 + - -6.3e-05 + - - 0.525969 + - 0.743646 + - -0.00011799999999999998 + - - 1.746773 + - 0.005294 + - -8.0e-06 + - - 1.8312699999999995 + - -0.612721 + - 0.892647 + - - 1.8312449999999996 + - -0.613025 + - -0.892455 + - - 2.510206 + - 0.779288 + - -0.000151 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 12 + - 1 + - 1 + - 1 + symbols: + - O + - N + - O + - O + - C + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl nitrite.yml b/input/reference_sets/main/Methyl nitrite.yml index a8a9f0633a..896d9a440d 100644 --- a/input/reference_sets/main/Methyl nitrite.yml +++ b/input/reference_sets/main/Methyl nitrite.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {4,S} 7 H u0 p0 c0 {4,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.138665683724074 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.626621 + - -0.13454 + - -7.5e-05 + - - 0.35534999999999994 + - 0.50359 + - -0.00038 + - - -0.671612 + - -0.43305 + - 0.00033099999999999997 + - - -1.715653 + - 0.082638 + - 7.5e-05 + - - 2.170703 + - 0.174041 + - -0.8922889999999999 + - - 1.498131 + - -1.217554 + - 0.000788 + - - 2.170954 + - 0.175433 + - 0.891501 + isotopes: + - 12 + - 16 + - 14 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - N + - O + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl propyl ether.yml b/input/reference_sets/main/Methyl propyl ether.yml index 3aadd05b53..0a85b60f5a 100644 --- a/input/reference_sets/main/Methyl propyl ether.yml +++ b/input/reference_sets/main/Methyl propyl ether.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -57.33452338988513 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.982271 + - -0.723656 + - -0.136822 + - - 1.32013 + - 0.596754 + - 0.23375399999999996 + - - -0.107879 + - 0.706558 + - -0.259512 + - - -0.8930799999999999 + - -0.281255 + - 0.360764 + - - -2.224322 + - -0.268301 + - -0.070164 + - - 1.434358 + - -1.5637979999999996 + - 0.289739 + - - 2.008505 + - -0.855593 + - -1.221364 + - - 3.0088839999999997 + - -0.76429 + - 0.23012399999999994 + - - 1.3232839999999995 + - 0.726983 + - 1.3190149999999996 + - - 1.885849 + - 1.4325549999999996 + - -0.187239 + - - -0.514285 + - 1.7035749999999998 + - -0.033874 + - - -0.141672 + - 0.578826 + - -1.353266 + - - -2.7517 + - -1.059264 + - 0.46145599999999987 + - - -2.299791 + - -0.453579 + - -1.150266 + - - -2.709702 + - 0.6925629999999998 + - 0.14900199999999997 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyl.yml b/input/reference_sets/main/Methyl.yml index 0430669f9b..fd5dc0081e 100644 --- a/input/reference_sets/main/Methyl.yml +++ b/input/reference_sets/main/Methyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 33.645499357747084 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 4.0e-06 + - 9.8e-05 + - 0.0 + - - -0.948619 + - -0.514931 + - 0.0 + - - 0.02834 + - 1.079131 + - 0.0 + - - 0.920287 + - -0.564015 + - 0.0 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylamidogen anion.yml b/input/reference_sets/main/Methylamidogen anion.yml index f5434714d4..28a85cf91d 100644 --- a/input/reference_sets/main/Methylamidogen anion.yml +++ b/input/reference_sets/main/Methylamidogen anion.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {1,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 42.91961599046975 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.597958 + - -0.016238 + - -1.4e-05 + - - -0.812749 + - 0.149773 + - -4.6e-05 + - - 1.078068 + - -0.547169 + - -0.8827989999999998 + - - 1.091997 + - 0.975059 + - -0.000138 + - - 1.078055 + - -0.546943 + - 0.8829139999999999 + - - -1.2125 + - -0.7937 + - 7.1e-05 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylamidogen.yml b/input/reference_sets/main/Methylamidogen.yml index 8480dbd555..3cc71bdd83 100644 --- a/input/reference_sets/main/Methylamidogen.yml +++ b/input/reference_sets/main/Methylamidogen.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {1,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 41.80241227848632 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.624517 + - -0.012902 + - 7.2e-05 + - - -0.7979579999999997 + - 0.153333 + - 0.000758 + - - 0.960625 + - -0.58232 + - -0.878727 + - - 1.125357 + - 0.955283 + - 0.001651 + - - 0.961109 + - -0.585433 + - 0.876662 + - - -1.209795 + - -0.783179 + - -0.000788 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylamine.yml b/input/reference_sets/main/Methylamine.yml index 8977793508..bb2e64752a 100644 --- a/input/reference_sets/main/Methylamine.yml +++ b/input/reference_sets/main/Methylamine.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.617170584576636 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.7034659999999999 + - 2.9999999999999992e-06 + - 0.018034 + - - 0.746322 + - 1.1e-05 + - -0.119349 + - - -1.113257 + - 0.877787 + - -0.48398 + - - -1.072075 + - -4.5e-05 + - 1.05261 + - - -1.113256 + - -0.877734 + - -0.484062 + - - 1.148228 + - 0.812488 + - 0.32734 + - - 1.14823 + - -0.812505 + - 0.3272689999999999 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylcyclopentane.yml b/input/reference_sets/main/Methylcyclopentane.yml index a8304b4409..b30192ed1a 100644 --- a/input/reference_sets/main/Methylcyclopentane.yml +++ b/input/reference_sets/main/Methylcyclopentane.yml @@ -19,6 +19,110 @@ adjacency_list: | 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.354505420368746 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.216441 + - 1.1e-05 + - 0.05053599999999999 + - - -0.754815 + - 1.1e-05 + - -0.361485 + - - 0.054058 + - -1.189114 + - 0.159339 + - - 1.5208349999999995 + - -0.775236 + - -0.029425 + - - 1.5208429999999997 + - 0.775232 + - -0.029384999999999998 + - - 0.054065 + - 1.1891169999999998 + - 0.15937 + - - -2.73654 + - 0.8824989999999999 + - -0.32804 + - - -2.307551 + - -2.9999999999999992e-06 + - 1.140375 + - - -2.736547 + - -0.882464 + - -0.328063 + - - -0.6952389999999999 + - 2.3999999999999994e-05 + - -1.456954 + - - -0.168877 + - -1.325228 + - 1.222957 + - - -0.192537 + - -2.125339 + - -0.344236 + - - 2.161957 + - -1.187488 + - 0.750034 + - - 1.900831 + - -1.152849 + - -0.9802 + - - 1.900868 + - 1.152892 + - -0.9801299999999998 + - - 2.16195 + - 1.1874339999999999 + - 0.750113 + - - -0.16887999999999997 + - 1.325213 + - 1.222988 + - - -0.19251599999999996 + - 2.125354 + - -0.344189 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylene fluoride.yml b/input/reference_sets/main/Methylene fluoride.yml index cda89fff53..f6dc245362 100644 --- a/input/reference_sets/main/Methylene fluoride.yml +++ b/input/reference_sets/main/Methylene fluoride.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {3,S} 5 H u0 p0 c0 {3,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -108.45841559954098 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.500429 + - - -1.098813 + - 0.0 + - -0.288634 + - - 1.098813 + - 0.0 + - -0.288634 + - - 0.0 + - -0.911346 + - 1.102731 + - - 0.0 + - 0.911346 + - 1.102731 + isotopes: + - 12 + - 19 + - 19 + - 1 + - 1 + symbols: + - C + - F + - F + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylene.yml b/input/reference_sets/main/Methylene.yml index f5ab6b00ae..9d38c27644 100644 --- a/input/reference_sets/main/Methylene.yml +++ b/input/reference_sets/main/Methylene.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 90.786958587772 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.111979 + - - -0.9953829999999999 + - 0.0 + - -0.306474 + - - 0.9953829999999999 + - 0.0 + - -0.306474 + isotopes: + - 12 + - 1 + - 1 + symbols: + - C + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methyleneamidogen.yml b/input/reference_sets/main/Methyleneamidogen.yml index ea10ec3c67..980b7f76c1 100644 --- a/input/reference_sets/main/Methyleneamidogen.yml +++ b/input/reference_sets/main/Methyleneamidogen.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {2,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 55.24694504511565 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.500205 + - - 0.0 + - 0.0 + - -0.735901 + - - 0.93718 + - 0.0 + - 1.070865 + - - -0.93718 + - 0.0 + - 1.070865 + isotopes: + - 12 + - 14 + - 1 + - 1 + symbols: + - C + - N + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylidyne.yml b/input/reference_sets/main/Methylidyne.yml index 99738c6653..6743b170e4 100644 --- a/input/reference_sets/main/Methylidyne.yml +++ b/input/reference_sets/main/Methylidyne.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 C u1 p1 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 139.15490720896366 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.161381 + - - 0.0 + - 0.0 + - -0.961415 + isotopes: + - 12 + - 1 + symbols: + - C + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylium.yml b/input/reference_sets/main/Methylium.yml index db593bacc3..eb04e7d7c9 100644 --- a/input/reference_sets/main/Methylium.yml +++ b/input/reference_sets/main/Methylium.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 257.8876367909649 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.7e-05 + - 0.000105 + - 0.0 + - - 0.076537 + - 1.089283 + - 0.0 + - - -0.981498 + - -0.478219 + - 0.0 + - - 0.9050209999999997 + - -0.610748 + - 0.0 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylperoxy anion.yml b/input/reference_sets/main/Methylperoxy anion.yml index 6f6fb44657..6322dd09c6 100644 --- a/input/reference_sets/main/Methylperoxy anion.yml +++ b/input/reference_sets/main/Methylperoxy anion.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {3,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.564795918415342 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.03406 + - -0.215081 + - -2.0e-06 + - - -0.06147299999999999 + - 0.605575 + - -5.0e-06 + - - -1.219987 + - -0.276158 + - 8.0e-06 + - - 1.057077 + - -0.876517 + - -0.888236 + - - 1.943866 + - 0.412605 + - -1.1999999999999997e-05 + - - 1.057085 + - -0.8765 + - 0.888245 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylperoxy.yml b/input/reference_sets/main/Methylperoxy.yml index bc6b0369b7..df27855e66 100644 --- a/input/reference_sets/main/Methylperoxy.yml +++ b/input/reference_sets/main/Methylperoxy.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {3,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.9415641655946178 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.083248 + - -0.181802 + - -3.0e-05 + - - -0.158115 + - 0.537332 + - -0.00014799999999999994 + - - -1.174229 + - -0.272883 + - 0.000187 + - - 1.139916 + - -0.798923 + - 0.895724 + - - 1.139761 + - -0.799482 + - -0.8954089999999999 + - - 1.863847 + - 0.576194 + - -0.00033399999999999993 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Methylthiirane.yml b/input/reference_sets/main/Methylthiirane.yml index 4ee514f59f..be24eed671 100644 --- a/input/reference_sets/main/Methylthiirane.yml +++ b/input/reference_sets/main/Methylthiirane.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.175454391573833 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.768652 + - -0.2963619999999999 + - 0.17839599999999997 + - - -0.507684 + - 0.161928 + - -0.501594 + - - 1.08408 + - -0.525063 + - 0.04959899999999998 + - - 0.381646 + - 1.141877 + - 0.15365199999999998 + - - -1.621154 + - -0.3679559999999999 + - 1.256616 + - - -2.57797 + - 0.412223 + - -0.017463 + - - -2.078292 + - -1.274891 + - -0.189465 + - - -0.573684 + - 0.239944 + - -1.5814609999999998 + - - 0.870104 + - 1.891107 + - -0.456733 + - - 0.116028 + - 1.468426 + - 1.15245 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrate.yml b/input/reference_sets/main/Nitrate.yml index 1c8870d24d..9274d25591 100644 --- a/input/reference_sets/main/Nitrate.yml +++ b/input/reference_sets/main/Nitrate.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 O u0 p2 c0 {4,D} 4 N u0 p0 c+1 {1,S} {2,S} {3,D} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -68.43635551732106 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.086644 + - 0.612249 + - 0.0 + - - -1.0e-06 + - 2.0e-06 + - 0.0 + - - -1.073546 + - 0.634938 + - 0.0 + - - -0.013098 + - -1.247182 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitric acid.yml b/input/reference_sets/main/Nitric acid.yml index d7a9394fcd..8d91d8e346 100644 --- a/input/reference_sets/main/Nitric acid.yml +++ b/input/reference_sets/main/Nitric acid.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 N u0 p0 c+1 {1,S} {2,S} {3,D} 5 H u0 p0 c0 {1,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -32.249885774045644 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.105454 + - 0.56272 + - 0.0 + - - -0.142838 + - -0.036235 + - 0.0 + - - -0.144937 + - -1.237966 + - 0.0 + - - -1.050218 + - 0.727771 + - 0.0 + - - 1.715576 + - -0.188672 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 1 + symbols: + - O + - N + - O + - O + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitric oxide.yml b/input/reference_sets/main/Nitric oxide.yml index 2b07c2506a..011df981fd 100644 --- a/input/reference_sets/main/Nitric oxide.yml +++ b/input/reference_sets/main/Nitric oxide.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 N u1 p1 c0 {2,D} 2 O u0 p2 c0 {1,D} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 18.329560193987664 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.6079769999999999 + - - 0.0 + - 0.0 + - -0.531872 + isotopes: + - 14 + - 16 + symbols: + - N + - O wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrilomethyl.yml b/input/reference_sets/main/Nitrilomethyl.yml index dcfb7b78d9..99afe0388f 100644 --- a/input/reference_sets/main/Nitrilomethyl.yml +++ b/input/reference_sets/main/Nitrilomethyl.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 N u0 p1 c0 {2,T} 2 C u1 p0 c0 {1,T} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 103.5822277168579 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.623793 + - - 0.0 + - 0.0 + - -0.534653 + isotopes: + - 12 + - 14 + symbols: + - C + - N wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrite.yml b/input/reference_sets/main/Nitrite.yml index 44410d6055..1b34bdd7bd 100644 --- a/input/reference_sets/main/Nitrite.yml +++ b/input/reference_sets/main/Nitrite.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 N u0 p1 c0 {1,S} {2,D} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -36.819551099154296 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.45801999999999987 + - - -1.060747 + - 0.0 + - -0.200409 + - - 1.060747 + - 0.0 + - -0.200409 + isotopes: + - 14 + - 16 + - 16 + symbols: + - N + - O + - O wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrobenzene.yml b/input/reference_sets/main/Nitrobenzene.yml index ac061a75dc..a35f04abd7 100644 --- a/input/reference_sets/main/Nitrobenzene.yml +++ b/input/reference_sets/main/Nitrobenzene.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {9,S} 14 H u0 p0 c0 {6,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 17.99321064018746 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.276323 + - -1.073721 + - 1.5e-05 + - - 1.7145659999999996 + - -1.0e-06 + - 0.0 + - - 2.276324 + - 1.073718 + - -1.5e-05 + - - 0.240765 + - 0.0 + - 0.0 + - - -0.425894 + - -1.211854 + - 2.6e-05 + - - -1.810382 + - -1.203781 + - 2.6e-05 + - - -2.500591 + - 1.0e-06 + - 0.0 + - - -1.810381 + - 1.203782 + - -2.6e-05 + - - -0.425893 + - 1.211854 + - -2.6e-05 + - - 0.138148 + - -2.132864 + - 4.6e-05 + - - -2.350887 + - -2.140982 + - 4.7e-05 + - - -3.583047999999999 + - 1.0e-06 + - 0.0 + - - -2.350884 + - 2.140983 + - -4.7e-05 + - - 0.13815 + - 2.132864 + - -4.6e-05 + isotopes: + - 16 + - 14 + - 16 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - N + - O + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrogen dioxide.yml b/input/reference_sets/main/Nitrogen dioxide.yml index 9208b0cc1c..95526c4e99 100644 --- a/input/reference_sets/main/Nitrogen dioxide.yml +++ b/input/reference_sets/main/Nitrogen dioxide.yml @@ -5,6 +5,35 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 N u0 p1 c0 {1,S} {2,D} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 6.222057857845292 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.31842699999999996 + - - -1.091189 + - 0.0 + - -0.139175 + - - 1.091189 + - 0.0 + - -0.139175 + isotopes: + - 14 + - 16 + - 16 + symbols: + - N + - O + - O wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitromethane.yml b/input/reference_sets/main/Nitromethane.yml index 4c0161e721..fd81899b33 100644 --- a/input/reference_sets/main/Nitromethane.yml +++ b/input/reference_sets/main/Nitromethane.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {4,S} 7 H u0 p0 c0 {4,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.495267324704667 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.315077 + - 0.000291 + - -0.0038799999999999998 + - - 0.173329 + - -1.1e-05 + - -0.009338999999999998 + - - 0.72624 + - 1.076154 + - 0.003536 + - - 0.725667 + - -1.076484 + - 0.002666 + - - -1.655811 + - -0.902394 + - -0.499661 + - - -1.621091 + - -0.002213 + - 1.04062 + - - -1.655531 + - 0.9053719999999998 + - -0.49544 + isotopes: + - 12 + - 14 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - N + - O + - O + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitronium.yml b/input/reference_sets/main/Nitronium.yml index d0dba8d64d..9c270aa3b4 100644 --- a/input/reference_sets/main/Nitronium.yml +++ b/input/reference_sets/main/Nitronium.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 N u0 p0 c+1 {1,D} {2,D} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 223.62634061615321 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -1.109092 + - - 0.0 + - 0.0 + - 0.0 + - - 0.0 + - 0.0 + - 1.109092 + isotopes: + - 16 + - 14 + - 16 + symbols: + - O + - N + - O wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrooxidanyl.yml b/input/reference_sets/main/Nitrooxidanyl.yml index a29196fddb..2d2f3d4fd7 100644 --- a/input/reference_sets/main/Nitrooxidanyl.yml +++ b/input/reference_sets/main/Nitrooxidanyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 O u0 p2 c0 {4,D} 4 N u0 p0 c+1 {1,S} {2,S} {3,D} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 18.760087939558005 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.64586 + - -1.024892 + - 0.0 + - - -0.053628 + - -9.0e-06 + - 0.0 + - - 0.645652 + - 1.025016 + - 0.0 + - - -1.246038 + - -0.000129 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrosyl chloride.yml b/input/reference_sets/main/Nitrosyl chloride.yml index 9c30f7a51e..e47adb97cb 100644 --- a/input/reference_sets/main/Nitrosyl chloride.yml +++ b/input/reference_sets/main/Nitrosyl chloride.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p2 c0 {3,D} 3 N u0 p1 c0 {1,S} {2,D} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 11.849275961062267 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.053019 + - -0.059186 + - 0.0 + - - -0.797934 + - 0.52191 + - 0.0 + - - -1.537709 + - -0.327641 + - 0.0 + isotopes: + - 35 + - 14 + - 16 + symbols: + - Cl + - N + - O wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrosyl hydride.yml b/input/reference_sets/main/Nitrosyl hydride.yml index 176cbb078f..d3aed99604 100644 --- a/input/reference_sets/main/Nitrosyl hydride.yml +++ b/input/reference_sets/main/Nitrosyl hydride.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 N u0 p1 c0 {1,D} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.17404825442943 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.555146 + - 0.15683599999999998 + - 0.0 + - - -0.619246 + - -0.039658 + - 0.0 + - - 1.057672 + - -0.776002 + - 0.0 + isotopes: + - 14 + - 16 + - 1 + symbols: + - N + - O + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrous acid.yml b/input/reference_sets/main/Nitrous acid.yml index 091d30d5cb..b9d1f38bdc 100644 --- a/input/reference_sets/main/Nitrous acid.yml +++ b/input/reference_sets/main/Nitrous acid.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 N u0 p1 c0 {1,S} {2,D} 4 H u0 p0 c0 {1,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.014708625010545 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.160058 + - -0.51611 + - 0.0 + - - -1.048346 + - 0.252337 + - 0.0 + - - 1.070832 + - 0.07071 + - 0.0 + - - 0.914573 + - 1.033828 + - 0.0 + isotopes: + - 14 + - 16 + - 16 + - 1 + symbols: + - N + - O + - O + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitrous oxide.yml b/input/reference_sets/main/Nitrous oxide.yml index 8e0a3c0a48..afc5be2af9 100644 --- a/input/reference_sets/main/Nitrous oxide.yml +++ b/input/reference_sets/main/Nitrous oxide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 N u0 p0 c+1 {1,D} {3,D} 3 N u0 p2 c-1 {2,D} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 17.88855462494492 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.188265 + - - 0.0 + - 0.0 + - 0.07305299999999999 + - - 0.0 + - 0.0 + - -1.103119 + isotopes: + - 14 + - 14 + - 16 + symbols: + - N + - N + - O wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitroxyl.yml b/input/reference_sets/main/Nitroxyl.yml index f260a5be32..71241f7238 100644 --- a/input/reference_sets/main/Nitroxyl.yml +++ b/input/reference_sets/main/Nitroxyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {2,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 15.051026047901535 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.536405 + - -0.030461 + - 0.0 + - - 0.728906 + - 0.007645999999999998 + - 0.0 + - - -1.038946 + - 0.067093 + - -0.874068 + - - -1.038946 + - 0.067093 + - 0.874068 + isotopes: + - 14 + - 16 + - 1 + - 1 + symbols: + - N + - O + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Nitryl chloride.yml b/input/reference_sets/main/Nitryl chloride.yml index f65059b59b..71f62b17e5 100644 --- a/input/reference_sets/main/Nitryl chloride.yml +++ b/input/reference_sets/main/Nitryl chloride.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 O u0 p2 c0 {4,D} 4 N u0 p0 c+1 {1,S} {2,S} {3,D} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.9607304186648356 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.252145 + - -2.9999999999999992e-06 + - 0.0 + - - -0.588216 + - 1.0e-06 + - 0.0 + - - -1.069904 + - 1.078499 + - 0.0 + - - -1.069909 + - -1.078496 + - 0.0 + isotopes: + - 35 + - 14 + - 16 + - 16 + symbols: + - Cl + - N + - O + - O wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Octasulfur.yml b/input/reference_sets/main/Octasulfur.yml index 74a9430d67..19a203c8dc 100644 --- a/input/reference_sets/main/Octasulfur.yml +++ b/input/reference_sets/main/Octasulfur.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 S u0 p2 c0 {6,S} {8,S} 8 S u0 p2 c0 {1,S} {7,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 23.509233456292883 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.198959 + - -0.8129599999999998 + - 0.4967779999999999 + - - 2.129734 + - 0.980049 + - -0.496777 + - - 0.8129599999999998 + - 2.198959 + - 0.4967779999999999 + - - -0.980049 + - 2.129734 + - -0.496777 + - - -2.198959 + - 0.8129599999999998 + - 0.4967779999999999 + - - -2.129734 + - -0.980049 + - -0.496777 + - - -0.8129599999999998 + - -2.198959 + - 0.4967779999999999 + - - 0.980049 + - -2.129734 + - -0.496777 + isotopes: + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + symbols: + - S + - S + - S + - S + - S + - S + - S + - S wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Orthodifluorobenzene.yml b/input/reference_sets/main/Orthodifluorobenzene.yml index 3d7f31c7e9..6dfd286498 100644 --- a/input/reference_sets/main/Orthodifluorobenzene.yml +++ b/input/reference_sets/main/Orthodifluorobenzene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {7,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -66.8935636173538 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.344901 + - 0.0 + - 1.6966539999999999 + - - 0.693341 + - 0.0 + - 0.533463 + - - 1.3913809999999995 + - 0.0 + - -0.656199 + - - 0.6928569999999998 + - 0.0 + - -1.854983 + - - -0.6928569999999998 + - 0.0 + - -1.854983 + - - -1.3913809999999995 + - 0.0 + - -0.656199 + - - -0.693341 + - 0.0 + - 0.533463 + - - -1.344901 + - 0.0 + - 1.6966539999999999 + - - 2.472792 + - 0.0 + - -0.627231 + - - 1.237633 + - 0.0 + - -2.789463 + - - -1.237633 + - 0.0 + - -2.789463 + - - -2.472792 + - 0.0 + - -0.627231 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - C + - C + - F + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxetane.yml b/input/reference_sets/main/Oxetane.yml index c87b43c08d..340a1c1315 100644 --- a/input/reference_sets/main/Oxetane.yml +++ b/input/reference_sets/main/Oxetane.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.284924556154245 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.000483 + - -1.060507 + - -0.003106999999999999 + - - -1.030616 + - -0.063828 + - -0.00137 + - - -0.000555 + - 1.073703 + - 0.0006709999999999998 + - - 1.030613 + - -0.062825 + - -0.001356 + - - -1.6609349999999998 + - -0.131343 + - -0.892208 + - - -1.66099 + - -0.134502 + - 0.8891839999999998 + - - -0.000866 + - 1.699894 + - 0.889959 + - - -0.000855 + - 1.7030849999999995 + - -0.886361 + - - 1.661042 + - -0.132885 + - 0.889206 + - - 1.66101 + - -0.129727 + - -0.892185 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxirane.yml b/input/reference_sets/main/Oxirane.yml index d6b15d91eb..27730303ea 100644 --- a/input/reference_sets/main/Oxirane.yml +++ b/input/reference_sets/main/Oxirane.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {3,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.725457523232656 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.729518 + - -0.370292 + - -3.4e-05 + - - 4.0e-06 + - 0.842109 + - 2.0e-06 + - - -0.729567 + - -0.370258 + - 1.4e-05 + - - 1.264283 + - -0.590947 + - 0.9188659999999997 + - - 1.264223 + - -0.590929 + - -0.918973 + - - -1.2642809999999995 + - -0.590888 + - 0.918949 + - - -1.2643419999999999 + - -0.59087 + - -0.9188899999999998 + isotopes: + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxoethenyl.yml b/input/reference_sets/main/Oxoethenyl.yml index 132ab04308..9528234c91 100644 --- a/input/reference_sets/main/Oxoethenyl.yml +++ b/input/reference_sets/main/Oxoethenyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 C u0 p0 c0 {1,D} {2,D} 4 H u0 p0 c0 {2,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 41.39082971039122 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.249752 + - -0.116384 + - 0.0 + - - -0.026392 + - 0.037487999999999994 + - 0.0 + - - -1.1914989999999999 + - 0.0012949999999999997 + - 0.0 + - - 2.127399 + - 0.497514 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + symbols: + - C + - C + - O + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxomethylium.yml b/input/reference_sets/main/Oxomethylium.yml index 7de154514e..7ddfc4a343 100644 --- a/input/reference_sets/main/Oxomethylium.yml +++ b/input/reference_sets/main/Oxomethylium.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 C u0 p0 c+1 {1,D} {3,S} 3 H u0 p0 c0 {2,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 193.12615164276775 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.51315 + - - 0.0 + - 0.0 + - -0.5854949999999999 + - - 0.0 + - 0.0 + - 1.609925 + isotopes: + - 12 + - 16 + - 1 + symbols: + - C + - O + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxonium.yml b/input/reference_sets/main/Oxonium.yml index 9835e58996..5c59051c1d 100644 --- a/input/reference_sets/main/Oxonium.yml +++ b/input/reference_sets/main/Oxonium.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 142.05169381797847 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -9.0e-06 + - -8.199999999999999e-05 + - -0.057023 + - - -0.035548 + - -0.9411839999999998 + - 0.19518299999999994 + - - 0.832745 + - 0.439649 + - 0.195365 + - - -0.7972289999999999 + - 0.501208 + - 0.19535399999999997 + isotopes: + - 16 + - 1 + - 1 + - 1 + symbols: + - O + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Oxygen difluoride.yml b/input/reference_sets/main/Oxygen difluoride.yml index 66951e8f62..77b334dfe0 100644 --- a/input/reference_sets/main/Oxygen difluoride.yml +++ b/input/reference_sets/main/Oxygen difluoride.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 F u0 p3 c0 {3,S} 3 O u0 p2 c0 {1,S} {2,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.853933397355679 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.087399 + - 0.0 + - 0.261554 + - - 0.0 + - 0.0 + - -0.589182 + - - -1.087399 + - 0.0 + - 0.261554 + isotopes: + - 19 + - 16 + - 19 + symbols: + - F + - O + - F wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Ozone.yml b/input/reference_sets/main/Ozone.yml index 8c369b9c8c..e55d786785 100644 --- a/input/reference_sets/main/Ozone.yml +++ b/input/reference_sets/main/Ozone.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p1 c+1 {1,S} {3,D} 3 O u0 p2 c0 {2,D} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 36.428099552609396 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.061844 + - 0.0 + - 0.212107 + - - 0.0 + - 0.0 + - -0.424213 + - - -1.061844 + - 0.0 + - 0.212107 + isotopes: + - 16 + - 16 + - 16 + symbols: + - O + - O + - O wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Peroxyhypochlorous acid.yml b/input/reference_sets/main/Peroxyhypochlorous acid.yml index 2c914ce5e6..eafd7321cf 100644 --- a/input/reference_sets/main/Peroxyhypochlorous acid.yml +++ b/input/reference_sets/main/Peroxyhypochlorous acid.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 O u0 p2 c0 {1,S} {2,S} 4 H u0 p0 c0 {2,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.0072107370847119615 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.496245 + - -0.3073259999999999 + - -0.119816 + - - 0.4856719999999999 + - 0.641654 + - 0.027193 + - - -1.035612 + - -0.123061 + - -0.002662 + - - 1.675362 + - -0.569835 + - 0.793599 + isotopes: + - 16 + - 16 + - 35 + - 1 + symbols: + - O + - O + - Cl + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Peroxynitrous acid.yml b/input/reference_sets/main/Peroxynitrous acid.yml index 40160942d2..88b7f26249 100644 --- a/input/reference_sets/main/Peroxynitrous acid.yml +++ b/input/reference_sets/main/Peroxynitrous acid.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 N u0 p1 c0 {1,S} {3,D} 5 H u0 p0 c0 {2,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.772838269897254 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2747 + - -0.46463099999999996 + - -2.0e-06 + - - 0.527742 + - 0.721866 + - 0.0 + - - -0.816382 + - 0.538827 + - 1.0e-06 + - - -1.160343 + - -0.588794 + - -1.0e-06 + - - 0.570759 + - -1.145616 + - -2.0e-06 + isotopes: + - 16 + - 16 + - 14 + - 16 + - 1 + symbols: + - O + - O + - N + - O + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenide.yml b/input/reference_sets/main/Phenide.yml index 1c912d0b8d..42f07a1fae 100644 --- a/input/reference_sets/main/Phenide.yml +++ b/input/reference_sets/main/Phenide.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {5,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 62.396248492503815 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1680909999999998 + - -0.749329 + - 0.0 + - - 1.1914459999999998 + - 0.6457799999999999 + - 0.0 + - - 9.4e-05 + - 1.361961 + - 0.0 + - - -1.191357 + - 0.645945 + - 0.0 + - - -1.168196 + - -0.749167 + - 0.0 + - - -0.000108 + - -1.5457169999999998 + - 0.0 + - - 2.144526 + - -1.24437 + - 0.0 + - - 2.140701 + - 1.181641 + - 0.0 + - - 0.00017 + - 2.448326 + - 0.0 + - - -2.140538 + - 1.181939 + - 0.0 + - - -2.1447 + - -1.244072 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenol.yml b/input/reference_sets/main/Phenol.yml index 24168ee290..b778b71e3e 100644 --- a/input/reference_sets/main/Phenol.yml +++ b/input/reference_sets/main/Phenol.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {1,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.370802947823147 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8450699999999998 + - 0.029251 + - 0.0 + - - 1.122978 + - 1.211519 + - 0.0 + - - -0.263607 + - 1.19063 + - 1.0e-06 + - - -0.935726 + - -0.02552 + - 2.0e-06 + - - -0.218668 + - -1.2158859999999998 + - 1.0e-06 + - - 1.164573 + - -1.18113 + - 0.0 + - - -2.291179 + - -0.109705 + - 2.9999999999999992e-06 + - - 2.926679 + - 0.049116999999999994 + - -1.0e-06 + - - 1.63885 + - 2.163548 + - 0.0 + - - -0.823168 + - 2.120106 + - 2.0e-06 + - - -0.7585579999999998 + - -2.153577 + - 2.0e-06 + - - 1.717542 + - -2.112171 + - 0.0 + - - -2.6690229999999997 + - 0.771447 + - 2.9999999999999992e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenoxy.yml b/input/reference_sets/main/Phenoxy.yml index 788dfef699..cd8b360a0b 100644 --- a/input/reference_sets/main/Phenoxy.yml +++ b/input/reference_sets/main/Phenoxy.yml @@ -14,6 +14,80 @@ adjacency_list: | 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {7,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 15.595508414248625 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.771989 + - 4.0e-06 + - 0.0 + - - 1.079158 + - 1.218963 + - 0.0 + - - -0.28818 + - 1.2348879999999995 + - 0.0 + - - -1.044718 + - -2.9999999999999992e-06 + - 0.0 + - - -0.288173 + - -1.23489 + - 0.0 + - - 1.079165 + - -1.2189589999999997 + - 0.0 + - - -2.286575 + - -7.0e-06 + - 0.0 + - - 2.854484 + - 7.0e-06 + - 0.0 + - - 1.635775 + - 2.147721 + - 0.0 + - - -0.852448 + - 2.158534 + - 0.0 + - - -0.8524359999999999 + - -2.15854 + - 0.0 + - - 1.635787 + - -2.147713 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenyl.yml b/input/reference_sets/main/Phenyl.yml index e95c983c83..53eea5c7d6 100644 --- a/input/reference_sets/main/Phenyl.yml +++ b/input/reference_sets/main/Phenyl.yml @@ -13,6 +13,75 @@ adjacency_list: | 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {5,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 82.88855462410673 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2188709999999998 + - -0.766832 + - 0.0 + - - 1.206163 + - 0.627717 + - 0.0 + - - 4.0e-06 + - 1.315062 + - 0.0 + - - -1.206159 + - 0.627724 + - 0.0 + - - -1.218875 + - -0.766825 + - 0.0 + - - -4.0e-06 + - -1.389162 + - 0.0 + - - 2.151303 + - -1.317232 + - 0.0 + - - 2.142613 + - 1.172505 + - 0.0 + - - 8.0e-06 + - 2.39752 + - 0.0 + - - -2.142606 + - 1.172518 + - 0.0 + - - -2.151311 + - -1.317219 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenylethene.yml b/input/reference_sets/main/Phenylethene.yml index 2f21f9ecf7..c23ac6e1cf 100644 --- a/input/reference_sets/main/Phenylethene.yml +++ b/input/reference_sets/main/Phenylethene.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {8,S} 16 H u0 p0 c0 {8,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 39.40358391604662 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.246189 + - 0.262299 + - 0.024276 + - - 1.348839 + - 1.320696 + - -0.030858 + - - -0.012856 + - 1.081755 + - -0.063989 + - - -0.511057 + - -0.22194499999999998 + - -0.039111 + - - 0.402363 + - -1.273812 + - 0.007634 + - - 1.7675639999999997 + - -1.037382 + - 0.041815 + - - -1.950149 + - -0.528397 + - -0.061378 + - - -2.953457 + - 0.330448 + - 0.072043 + - - 3.3116589999999997 + - 0.452329 + - 0.04835 + - - 1.7149949999999996 + - 2.339516 + - -0.053038 + - - -0.69548 + - 1.9201709999999996 + - -0.119931 + - - 0.033988 + - -2.29325 + - 0.021242 + - - 2.457568 + - -1.8708619999999996 + - 0.080735 + - - -2.188428 + - -1.580402 + - -0.191271 + - - -3.980321 + - -0.008861 + - 0.040715999999999995 + - - -2.797625 + - 1.391855 + - 0.222662 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phenylium.yml b/input/reference_sets/main/Phenylium.yml index fb4d185aba..1b15f029be 100644 --- a/input/reference_sets/main/Phenylium.yml +++ b/input/reference_sets/main/Phenylium.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {5,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 271.9310902749554 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.266208 + - -0.815944 + - 0.0 + - - 1.2073749999999999 + - 0.606658 + - 0.0 + - - 0.000123 + - 1.28721 + - 0.0 + - - -1.207256 + - 0.606884 + - 0.0 + - - -1.266356 + - -0.815706 + - 0.0 + - - -0.000108 + - -1.174291 + - 0.0 + - - 2.176851 + - -1.39656 + - 0.0 + - - 2.162582 + - 1.118667 + - 0.0 + - - 0.00022499999999999997 + - 2.3683249999999996 + - 0.0 + - - -2.162366 + - 1.119073 + - 0.0 + - - -2.177108 + - -1.396151 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Phosgene.yml b/input/reference_sets/main/Phosgene.yml index 33e9ace731..7f215377ea 100644 --- a/input/reference_sets/main/Phosgene.yml +++ b/input/reference_sets/main/Phosgene.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 O u0 p2 c0 {4,D} 4 C u0 p0 c0 {1,S} {2,S} {3,D} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -53.68644716323398 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.495414 + - - 0.0 + - 0.0 + - 1.665701 + - - -1.445571 + - 0.0 + - -0.479426 + - - 1.445571 + - 0.0 + - -0.479426 + isotopes: + - 12 + - 16 + - 35 + - 35 + symbols: + - C + - O + - Cl + - Cl wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Piperidine.yml b/input/reference_sets/main/Piperidine.yml index 9f2c9a7f06..9efc614713 100644 --- a/input/reference_sets/main/Piperidine.yml +++ b/input/reference_sets/main/Piperidine.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {1,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.8475403875277 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3735419999999998 + - -0.060496 + - 0.307555 + - - 0.800298 + - 1.173639 + - -0.20595499999999997 + - - -0.655515 + - 1.2860869999999998 + - 0.226757 + - - -1.447512 + - 0.063744 + - -0.231389 + - - -0.7660319999999999 + - -1.223499 + - 0.22672399999999998 + - - 0.69403 + - -1.2394479999999999 + - -0.205987 + - - 2.359813999999999 + - -0.103927 + - 0.096233 + - - 0.845648 + - 1.2230339999999997 + - -1.3090989999999998 + - - 1.3772709999999995 + - 2.015116 + - 0.182285 + - - -1.092432 + - 2.201121 + - -0.179526 + - - -0.691453 + - 1.359014 + - 1.317412 + - - -2.472593 + - 0.10888199999999998 + - 0.142457 + - - -1.509321 + - 0.06648 + - -1.325664 + - - -1.281693 + - -2.096573 + - -0.179582 + - - -0.8082429999999999 + - -1.2930129999999995 + - 1.317377 + - - 1.194798 + - -2.128397 + - 0.18223099999999998 + - - 0.734863 + - -1.292609 + - -1.309131 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propadienylidene.yml b/input/reference_sets/main/Propadienylidene.yml index bfca552ede..48ddcecf95 100644 --- a/input/reference_sets/main/Propadienylidene.yml +++ b/input/reference_sets/main/Propadienylidene.yml @@ -7,6 +7,45 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 132.10065234960996 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.117 + - -2.9999999999999992e-06 + - -4.0e-06 + - - -0.20009099999999996 + - 0.0 + - -1.0e-06 + - - -1.479094 + - 2.9999999999999992e-06 + - 1.0e-06 + - - 1.683433 + - 0.927207 + - -5.9999999999999985e-06 + - - 1.683429 + - -0.927214 + - -5.9999999999999985e-06 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propanamide.yml b/input/reference_sets/main/Propanamide.yml index 08b6ee6a59..6f2361243e 100644 --- a/input/reference_sets/main/Propanamide.yml +++ b/input/reference_sets/main/Propanamide.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {2,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -59.876904267897835 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.981936 + - 0.03587 + - 0.063421 + - - 0.650409 + - 0.759736 + - -0.022344 + - - -0.540949 + - -0.172452 + - 0.133692 + - - -1.754256 + - 0.440081 + - 0.062696 + - - -0.433766 + - -1.365943 + - 0.307669 + - - 2.061299 + - -0.723897 + - -0.71327 + - - 2.088574 + - -0.46796599999999994 + - 1.023408 + - - 2.806087 + - 0.740608 + - -0.053376 + - - 0.552562 + - 1.277284 + - -0.981497 + - - 0.579724 + - 1.5323359999999997 + - 0.749339 + - - -2.581463 + - -0.120481 + - 0.15821899999999994 + - - -1.844827 + - 1.427403 + - -0.081232 + isotopes: + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propane.yml b/input/reference_sets/main/Propane.yml index a9f3ebad23..8c313d193c 100644 --- a/input/reference_sets/main/Propane.yml +++ b/input/reference_sets/main/Propane.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.11215134924023 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.267722 + - -0.259869 + - -6.8e-05 + - - 0.0 + - 0.584768 + - -2.7e-05 + - - -1.267722 + - -0.259869 + - 8.5e-05 + - - 1.307616 + - -0.904467 + - -0.881503 + - - 1.307712 + - -0.904409 + - 0.881404 + - - 2.164296 + - 0.3623039999999999 + - -0.000138 + - - 5.2e-05 + - 1.2413019999999997 + - 0.874482 + - - -5.2e-05 + - 1.2412289999999997 + - -0.87459 + - - -2.164296 + - 0.3623039999999999 + - 0.000102 + - - -1.307712 + - -0.904483 + - -0.881334 + - - -1.307616 + - -0.904394 + - 0.8815729999999999 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propene.yml b/input/reference_sets/main/Propene.yml index 1ce3e122a0..ba282dcdd9 100644 --- a/input/reference_sets/main/Propene.yml +++ b/input/reference_sets/main/Propene.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.266203655897872 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2283099999999996 + - -0.16217 + - -5.9999999999999985e-06 + - - -0.13454 + - 0.45170699999999997 + - -2.0e-05 + - - -1.273917 + - -0.222194 + - 1.7e-05 + - - 1.174861 + - -1.251561 + - 4.2e-05 + - - 1.797544 + - 0.154659 + - 0.877684 + - - 1.797527 + - 0.154582 + - -0.8777349999999998 + - - -0.168906 + - 1.538168 + - -6.6e-05 + - - -2.231242 + - 0.283628 + - 4.0e-06 + - - -1.289881 + - -1.3070169999999997 + - 6.3e-05 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propionaldehyde.yml b/input/reference_sets/main/Propionaldehyde.yml index 5fbe6045ca..4a7d4dd8d0 100644 --- a/input/reference_sets/main/Propionaldehyde.yml +++ b/input/reference_sets/main/Propionaldehyde.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -45.40703294868986 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4338749999999998 + - -0.502468 + - -2.0e-06 + - - 0.540568 + - 0.724312 + - -0.000229 + - - -0.931546 + - 0.421315 + - 0.00031 + - - -1.406378 + - -0.680294 + - 0.000875 + - - 1.246251 + - -1.119665 + - 0.878515 + - - 1.245749 + - -1.120355 + - -0.877927 + - - 2.484683 + - -0.212366 + - -0.000417 + - - 0.730483 + - 1.364871 + - -0.869538 + - - 0.730979 + - 1.365554 + - 0.868467 + - - -1.590756 + - 1.315472 + - 0.00015 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propyl.yml b/input/reference_sets/main/Propyl.yml index 671c2dd962..a11ac62614 100644 --- a/input/reference_sets/main/Propyl.yml +++ b/input/reference_sets/main/Propyl.yml @@ -12,6 +12,70 @@ adjacency_list: | 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 23.684058825672327 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.234226 + - -0.211792 + - 0.047549999999999995 + - - -0.079533 + - 0.560564 + - -0.0026489999999999994 + - - -1.281206 + - -0.301277 + - 0.116129 + - - 1.322151 + - -0.766702 + - 0.984097 + - - 2.091245 + - 0.45915 + - -0.026224 + - - 1.295118 + - -0.929805 + - -0.772387 + - - -0.08403499999999997 + - 1.313661 + - 0.800302 + - - -0.133775 + - 1.143716 + - -0.929589 + - - -2.26778 + - 0.09147299999999997 + - -0.09030899999999997 + - - -1.206041 + - -1.308098 + - 0.506787 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propylene oxide.yml b/input/reference_sets/main/Propylene oxide.yml index 13540000b6..86137a715b 100644 --- a/input/reference_sets/main/Propylene oxide.yml +++ b/input/reference_sets/main/Propylene oxide.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.417168636777966 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.501473 + - 0.099457 + - 0.14828699999999997 + - - -0.149023 + - -0.044232 + - -0.483413 + - - 1.037693 + - 0.6118259999999998 + - 0.057016 + - - 0.8233089999999998 + - -0.7772879999999999 + - 0.244915 + - - -1.406421 + - 0.33224299999999996 + - 1.209418 + - - -2.070749 + - -0.826291 + - 0.048326 + - - -2.064799 + - 0.89886 + - -0.33730899999999997 + - - -0.150892 + - -0.268141 + - -1.548456 + - - 0.94394 + - 1.220177 + - 0.952745 + - - 1.863377 + - 0.870566 + - -0.599406 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propyne.yml b/input/reference_sets/main/Propyne.yml index 121adf943d..927a39b23b 100644 --- a/input/reference_sets/main/Propyne.yml +++ b/input/reference_sets/main/Propyne.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {3,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 44.92572403618138 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.237185 + - -9.599999999999998e-05 + - 0.000114 + - - -0.218229 + - -2.7e-05 + - 3.5e-05 + - - -1.415265 + - -5.9999999999999985e-06 + - -2.3e-05 + - - 1.622493 + - -0.099963 + - 1.015779 + - - 1.6226499999999997 + - 0.929357 + - -0.421243 + - - 1.622536 + - -0.8297899999999999 + - -0.594124 + - - -2.478543 + - 8.0e-06 + - -8.0e-05 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Propynylidene.yml b/input/reference_sets/main/Propynylidene.yml index a10ac16a6a..44e9726401 100644 --- a/input/reference_sets/main/Propynylidene.yml +++ b/input/reference_sets/main/Propynylidene.yml @@ -7,6 +7,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {3,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 129.55979457407474 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2647909999999998 + - -0.027004999999999994 + - -0.038186 + - - 0.0 + - 1.0e-06 + - -0.038186 + - - -1.2647909999999998 + - 0.027006 + - -0.038186 + - - 2.327938 + - -0.049705 + - -0.038186 + - - -2.327938 + - 0.049707 + - -0.038186 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Pyridine.yml b/input/reference_sets/main/Pyridine.yml index 1b4c9a2c87..8ce97c2746 100644 --- a/input/reference_sets/main/Pyridine.yml +++ b/input/reference_sets/main/Pyridine.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {5,S} 11 H u0 p0 c0 {6,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.48496985438094 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.135445 + - 0.717486 + - 0.0 + - - 0.000245 + - 1.4085869999999998 + - 0.0 + - - -1.135217 + - 0.717904 + - 0.0 + - - -1.190385 + - -0.667826 + - 0.0 + - - -0.000265 + - -1.375581 + - 0.0 + - - 1.190136 + - -0.668317 + - 0.0 + - - 2.050297 + - 1.3013249999999998 + - 0.0 + - - -2.049868 + - 1.3020539999999998 + - 0.0 + - - -2.146026 + - -1.175152 + - 0.0 + - - -0.000493 + - -2.458441 + - 0.0 + - - 2.145658 + - -1.175884 + - 0.0 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Pyrrolidine.yml b/input/reference_sets/main/Pyrrolidine.yml index 21fea76152..234e4cc29a 100644 --- a/input/reference_sets/main/Pyrrolidine.yml +++ b/input/reference_sets/main/Pyrrolidine.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {1,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.723339826551684 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.001915 + - -1.16513 + - -0.346211 + - - -1.153726 + - -0.44692 + - 0.172113 + - - -0.775044 + - 1.020774 + - -0.05730099999999999 + - - 0.771814 + - 1.023281 + - -0.057242 + - - 1.155244 + - -0.4431979999999999 + - 0.172097 + - - 0.003489 + - -2.1391 + - -0.078256 + - - -2.063649 + - -0.739368 + - -0.353565 + - - -1.310934 + - -0.626554 + - 1.248071 + - - -1.156354 + - 1.36399 + - -1.018563 + - - -1.1943019999999998 + - 1.66778 + - 0.712697 + - - 1.188906 + - 1.671577 + - 0.712848 + - - 1.15209 + - 1.3678189999999995 + - -1.018439 + - - 1.313069 + - -0.622365 + - 1.2480419999999999 + - - 2.06609 + - -0.732682 + - -0.353622 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/S-Ethyl thioacetate.yml b/input/reference_sets/main/S-Ethyl thioacetate.yml index c77d2d2e41..2689d0cb2d 100644 --- a/input/reference_sets/main/S-Ethyl thioacetate.yml +++ b/input/reference_sets/main/S-Ethyl thioacetate.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -55.37453423290797 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.274636 + - -0.5891309999999998 + - 0.6171879999999998 + - - -1.6043969999999999 + - 0.17500099999999996 + - -0.512244 + - - -0.088954 + - 1.026182 + - -0.013323 + - - 1.075527 + - -0.310134 + - -0.093536 + - - 2.468973 + - 0.079584 + - 0.331106 + - - 0.782321 + - -1.4205119999999998 + - -0.446529 + - - -3.193114 + - -1.056502 + - 0.255945 + - - -2.53055 + - 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CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -61.8132569708127 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6111389999999997 + - -1.2825289999999996 + - 0.7543139999999999 + - - 1.3117579999999995 + - -0.17446199999999998 + - -0.244566 + - - 2.5061059999999995 + - 0.743714 + - -0.470005 + - - -0.10049 + - 0.844922 + - 0.293128 + - - -1.465775 + - -0.187592 + - -0.168233 + - - -1.340189 + - -1.248692 + - -0.718612 + - - -2.808175999999999 + - 0.392559 + - 0.201806 + - - 0.748829 + - -1.934649 + - 0.885188 + - - 2.444179 + - -1.8897029999999997 + - 0.391501 + - - 1.8896299999999997 + - -0.8667109999999998 + - 1.724782 + - - 0.997108 + - -0.6167109999999998 + - -1.190379 + - - 2.805465 + - 1.239602 + - 0.456108 + - - 3.355459 + - 0.1541 + - -0.820452 + - - 2.289807 + - 1.509664 + - -1.215056 + - - -3.247486 + - -0.233024 + - 0.980561 + - - -2.736429 + - 1.417025 + - 0.563611 + - - -3.459155 + - 0.350319 + - -0.671318 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Succinic acid.yml b/input/reference_sets/main/Succinic acid.yml index 06d9112a76..62e71618ba 100644 --- a/input/reference_sets/main/Succinic acid.yml +++ b/input/reference_sets/main/Succinic acid.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {1,S} 14 H u0 p0 c0 {2,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -195.9893308147701 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.679889 + - -0.200944 + - 0.477007 + - - -1.5383289999999998 + - -0.077959 + - -0.216312 + - - -1.2608219999999999 + - -0.7890259999999999 + - -1.142315 + - - -0.69708 + - 1.063648 + - 0.293106 + - - 0.696433 + - 1.061424 + - -0.3019 + - - 1.53798 + - -0.075808 + - 0.21672599999999995 + - - 1.260639 + - -0.779451 + - 1.148433 + - - 2.67959 + - -0.204082 + - -0.47555 + - - -3.168051 + - -0.938443 + - 0.090904 + - - -1.2196099999999996 + - 1.988733 + - 0.038119 + - - -0.6648579999999998 + - 1.008099 + - 1.3811949999999997 + - - 1.218723 + - 1.988678 + - -0.054405999999999996 + - - 0.664219 + - 0.9970709999999998 + - -1.389505 + - - 3.167933 + - -0.938313 + - -0.083494 + isotopes: + - 16 + - 12 + - 16 + - 12 + - 12 + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - O + - C + - C + - C + - O + - O + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Succinonitrile.yml b/input/reference_sets/main/Succinonitrile.yml index cd57e9e900..a97ed3ec19 100644 --- a/input/reference_sets/main/Succinonitrile.yml +++ b/input/reference_sets/main/Succinonitrile.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 48.755942938920036 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.9564559999999993 + - -0.202531 + - 8.6e-05 + - - 1.8703649999999996 + - 0.16411 + - 8.5e-05 + - - 0.479175 + - 0.601769 + - 8.4e-05 + - - -0.479173 + - -0.601765 + - 8.4e-05 + - - -1.870363 + - -0.164106 + - 8.5e-05 + - - -2.956454 + - 0.20253599999999994 + - 8.6e-05 + - - 0.306119 + - 1.2238239999999998 + - -0.879087 + - - 0.306118 + - 1.2238239999999998 + - 0.879255 + - - -0.306116 + - -1.22382 + - 0.879255 + - - -0.306117 + - -1.22382 + - -0.879087 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - N + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfanyl.yml b/input/reference_sets/main/Sulfanyl.yml index cd3051709f..e41aa3f260 100644 --- a/input/reference_sets/main/Sulfanyl.yml +++ b/input/reference_sets/main/Sulfanyl.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 S u1 p2 c0 {2,S} 2 H u0 p0 c0 {1,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.528548903397084 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.07927 + - - 0.0 + - 0.0 + - -1.263641 + isotopes: + - 32 + - 1 + symbols: + - S + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfur Hexafluoride.yml b/input/reference_sets/main/Sulfur Hexafluoride.yml index 52366332ee..6b132a2c27 100644 --- a/input/reference_sets/main/Sulfur Hexafluoride.yml +++ b/input/reference_sets/main/Sulfur Hexafluoride.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 F u0 p3 c0 {1,S} 7 F u0 p3 c0 {1,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -287.5777655918779 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0 + - - -0.545625 + - -1.2284009999999999 + - 0.802313 + - - -1.438292 + - 0.616999 + - -0.033479 + - - 0.289987 + - 0.7488069999999999 + - 1.3436769999999998 + - - 1.438292 + - -0.616999 + - 0.033479 + - - -0.289987 + - -0.7488069999999999 + - -1.3436769999999998 + - - 0.545625 + - 1.2284009999999999 + - -0.802313 + isotopes: + - 32 + - 19 + - 19 + - 19 + - 19 + - 19 + - 19 + symbols: + - S + - F + - F + - F + - F + - F + - F wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfur dioxide.yml b/input/reference_sets/main/Sulfur dioxide.yml index 9758efc1dd..222a981c2f 100644 --- a/input/reference_sets/main/Sulfur dioxide.yml +++ b/input/reference_sets/main/Sulfur dioxide.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 O u0 p2 c0 {1,D} 3 O u0 p2 c0 {1,D} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -69.04291814453065 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2288979999999998 + - 0.0 + - 0.362307 + - - 0.0 + - 0.0 + - -0.362812 + - - -1.2288979999999998 + - 0.0 + - 0.362307 + isotopes: + - 16 + - 32 + - 16 + symbols: + - O + - S + - O wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfur monoxide.yml b/input/reference_sets/main/Sulfur monoxide.yml index 443048fef9..21ff05392c 100644 --- a/input/reference_sets/main/Sulfur monoxide.yml +++ b/input/reference_sets/main/Sulfur monoxide.yml @@ -4,6 +4,30 @@ adjacency_list: | 1 S u1 p2 c0 {2,S} 2 O u1 p2 c0 {1,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.235585168243064 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.49180799999999997 + - - 0.0 + - 0.0 + - -0.985004 + isotopes: + - 32 + - 16 + symbols: + - S + - O wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfur trioxide.yml b/input/reference_sets/main/Sulfur trioxide.yml index c413afe173..2ea191a156 100644 --- a/input/reference_sets/main/Sulfur trioxide.yml +++ b/input/reference_sets/main/Sulfur trioxide.yml @@ -5,6 +5,40 @@ adjacency_list: | 3 O u0 p2 c0 {1,D} 4 O u0 p2 c0 {1,D} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -92.31368157997491 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -3.5e-05 + - - 0.0 + - 0.0 + - -1.41561 + - - -1.225934 + - 0.0 + - 0.707795 + - - 1.225934 + - 0.0 + - 0.707795 + isotopes: + - 32 + - 16 + - 16 + - 16 + symbols: + - S + - O + - O + - O wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfuric acid.yml b/input/reference_sets/main/Sulfuric acid.yml index 2e170bb2ba..b7f1ea027f 100644 --- a/input/reference_sets/main/Sulfuric acid.yml +++ b/input/reference_sets/main/Sulfuric acid.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {3,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -168.3633243374811 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.035807 + - -0.6584099999999999 + - 0.8318399999999998 + - - -1.0e-06 + - 5.9999999999999985e-06 + - -0.1595 + - - -0.631018 + - 1.07492 + - -0.825192 + - - 1.035818 + - 0.6583379999999999 + - 0.8318829999999999 + - - 0.631008 + - -1.074849 + - -0.825293 + - - -1.681842 + - 0.003443 + - 1.105975 + - - 1.681856 + - -0.003539 + - 1.105956 + isotopes: + - 16 + - 32 + - 16 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - S + - O + - O + - O + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Sulfuryl chloride.yml b/input/reference_sets/main/Sulfuryl chloride.yml index 2b04cea077..51da67b26d 100644 --- a/input/reference_sets/main/Sulfuryl chloride.yml +++ b/input/reference_sets/main/Sulfuryl chloride.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 O u0 p2 c0 {3,D} 5 O u0 p2 c0 {3,D} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -79.48104201265825 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.0e-06 + - -1.174781 + - -1.241112 + - - -1.0e-06 + - -0.501705 + - 0.0 + - - -1.552309 + - 0.788844 + - 1.0e-06 + - - 1.552311 + - 0.78884 + - 2.0e-06 + - - -2.0e-06 + - -1.174786 + - 1.2411079999999999 + isotopes: + - 16 + - 32 + - 35 + - 35 + - 16 + symbols: + - O + - S + - Cl + - Cl + - O wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrachloromethane.yml b/input/reference_sets/main/Tetrachloromethane.yml index c66f451f08..2c5b461e47 100644 --- a/input/reference_sets/main/Tetrachloromethane.yml +++ b/input/reference_sets/main/Tetrachloromethane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 Cl u0 p3 c0 {5,S} 5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.5463134233407 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4e-05 + - 4.6e-05 + - 2.6e-05 + - - 0.613375 + - -1.2002819999999996 + - 1.146279 + - - -1.366756 + - 0.8610199999999999 + - 0.7224379999999998 + - - 1.284061 + - 1.153396 + - -0.389855 + - - -0.530735 + - -0.813868 + - -1.478756 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 35 + symbols: + - C + - Cl + - Cl + - Cl + - Cl wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrafluoroethylene.yml b/input/reference_sets/main/Tetrafluoroethylene.yml index 7066d406df..d184b49dda 100644 --- a/input/reference_sets/main/Tetrafluoroethylene.yml +++ b/input/reference_sets/main/Tetrafluoroethylene.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 C u0 p0 c0 {1,S} {2,S} {6,D} 6 C u0 p0 c0 {3,S} {4,S} {5,D} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -160.98341369695135 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.659364 + - 9.0e-06 + - 0.0 + - - -0.659342 + - 8.0e-06 + - 0.0 + - - -1.3813259999999996 + - -1.094491 + - 0.0 + - - -1.381304 + - 1.094529 + - 0.0 + - - 1.3813259999999996 + - -1.094512 + - 0.0 + - - 1.381348 + - 1.094508 + - 0.0 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 19 + - 19 + symbols: + - C + - C + - F + - F + - F + - F wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrafluoromethane.yml b/input/reference_sets/main/Tetrafluoromethane.yml index 93ff897e8e..35afe4313d 100644 --- a/input/reference_sets/main/Tetrafluoromethane.yml +++ b/input/reference_sets/main/Tetrafluoromethane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 F u0 p3 c0 {5,S} 5 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -225.1856464877471 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0e-06 + - 1.0e-05 + - -2.9999999999999992e-06 + - - -0.163014 + - 0.273387 + - -1.279586 + - - -0.925059 + - 0.6225459999999998 + - 0.70382 + - - -0.10552799999999998 + - -1.300774 + - 0.18839 + - - 1.193609 + - 0.404829 + - 0.38738999999999996 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 19 + symbols: + - C + - F + - F + - F + - F wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml b/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml index 91f3efbea2..8d4e4c4192 100644 --- a/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml +++ b/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.611035750079262 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.261339 + - -0.127816 + - 0.219099 + - - -0.8758299999999999 + - -0.22247299999999998 + - -0.395312 + - - -0.034094 + - -1.377148 + - 0.139196 + - - 1.419435 + - -1.057457 + - -0.17818599999999998 + - - 1.656481 + - 0.374781 + - 0.291569 + - - 0.119197 + - 1.286765 + - -0.071251 + - - -2.832037 + - -1.033558 + - -0.0016479999999999995 + - - -2.194698 + - -0.013431 + - 1.302429 + - - -2.8176309999999996 + - 0.722291 + - -0.177952 + - - -0.9697849999999999 + - -0.32074899999999995 + - -1.479223 + - - -0.169973 + - -1.449964 + - 1.222833 + - - -0.355556 + - -2.324602 + - -0.299318 + - - 2.110607 + - -1.7497399999999999 + - 0.306142 + - - 1.5839 + - -1.123903 + - -1.256584 + - - 2.489333 + - 0.850181 + - -0.223984 + - - 1.849156 + - 0.408013 + - 1.3643499999999997 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydro-2H-pyran.yml b/input/reference_sets/main/Tetrahydro-2H-pyran.yml index 3926d6498d..d4270ff186 100644 --- a/input/reference_sets/main/Tetrahydro-2H-pyran.yml +++ b/input/reference_sets/main/Tetrahydro-2H-pyran.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -52.920773801736765 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.172829 + - -0.764705 + - 0.201578 + - - 1.247979 + - 0.6949019999999998 + - -0.222975 + - - -0.003354 + - 1.4408739999999995 + - 0.233651 + - - -1.251223 + - 0.689093 + - -0.22291899999999998 + - - -1.169268 + - -0.770148 + - 0.201631 + - - 0.003222 + - -1.3923729999999999 + - -0.275253 + - - 2.011337 + - -1.336769 + - -0.196322 + - - 1.206331 + - -0.8329349999999998 + - 1.300723 + - - 2.149958 + - 1.150647 + - 0.19248599999999996 + - - 1.329117 + - 0.7407489999999998 + - -1.31284 + - - -0.0057399999999999994 + - 2.463916 + - -0.147178 + - - -0.003487 + - 1.508752 + - 1.327337 + - - -2.155294 + - 1.140637 + - 0.192582 + - - -1.332623 + - 0.7345609999999999 + - -1.312781 + - - -2.005126 + - -1.346105 + - -0.196229 + - - -1.202402 + - -0.838531 + - 1.300778 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml b/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml index 1204ed3ab8..975e1c2bf6 100644 --- a/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml +++ b/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.382897580023986 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.708559 + - 2.7e-05 + - -0.16385999999999995 + - - 0.97894 + - 1.274217 + - 0.255728 + - - -0.4234479999999999 + - 1.366012 + - -0.33173199999999997 + - - -1.493359 + - -2.1e-05 + - 0.182376 + - - -0.423408 + - -1.366019 + - -0.331741 + - - 0.978978 + - -1.274187 + - 0.255719 + - - 2.714824 + - 4.0e-05 + - 0.260608 + - - 1.830399 + - 3.2e-05 + - -1.253274 + - - 0.91282 + - 1.317528 + - 1.3464779999999998 + - - 1.554385 + - 2.146543 + - -0.06744 + - - -0.378159 + - 1.389348 + - -1.4242259999999998 + - - -0.92686 + - 2.275978 + - -0.004167 + - - -0.926793 + - -2.276003 + - -0.004181 + - - -0.378118 + - -1.389348 + - -1.424235 + - - 0.912858 + - -1.317507 + - 1.34647 + - - 1.554448 + - -2.146494 + - -0.067455 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml b/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml index 7a4c0f8286..f41f8e8a60 100644 --- a/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml +++ b/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.373694312129256 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.4666979999999996 + - 0.19460299999999997 + - 0.048669 + - - -1.012114 + - 0.006047 + - -0.3560759999999999 + - - -0.121771 + - 1.165143 + - 0.08954099999999998 + - - 1.597461 + - 0.565197 + - 0.025871 + - - 1.113211 + - -1.1919629999999997 + - -0.106014 + - - -0.370282 + - -1.248101 + - 0.231642 + - - -2.561067 + - 0.249635 + - 1.136267 + - - -2.878863 + - 1.114038 + - -0.371087 + - - -3.081354 + - -0.6372689999999999 + - -0.30016899999999996 + - - -0.9522509999999998 + - -0.064411 + - -1.447489 + - - -0.22522 + - 2.035366 + - -0.557678 + - - -0.366966 + - 1.463362 + - 1.111086 + - - 1.2983219999999998 + - -1.539095 + - -1.122974 + - - 1.7202279999999996 + - -1.783739 + - 0.577041 + - - -0.506282 + - -1.245031 + - 1.317562 + - - -0.830269 + - -2.159261 + - -0.157297 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydrofuran.yml b/input/reference_sets/main/Tetrahydrofuran.yml index 1eeea0aeff..23163611ab 100644 --- a/input/reference_sets/main/Tetrahydrofuran.yml +++ b/input/reference_sets/main/Tetrahydrofuran.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -43.39757749603815 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.003279 + - -1.240519 + - -0.005158 + - - -1.159145 + - -0.426111 + - 0.127389 + - - -0.726803 + - 0.992091 + - -0.226532 + - - 0.730773 + - 0.9874449999999999 + - 0.228045 + - - 1.156421 + - -0.430886 + - -0.133395 + - - -1.524283 + - -0.478528 + - 1.160277 + - - -1.9396149999999996 + - -0.812814 + - -0.530916 + - - -1.333595 + - 1.751583 + - 0.265095 + - - -0.786735 + - 1.151083 + - -1.305413 + - - 1.34115 + - 1.74666 + - -0.259557 + - - 0.791441 + - 1.140432 + - 1.307752 + - - 1.935045 + - -0.824753 + - 0.522844 + - - 1.521324 + - -0.479548 + - -1.1665489999999996 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetrahydrothiophene.yml b/input/reference_sets/main/Tetrahydrothiophene.yml index dfb2e4dc45..27e7475ef6 100644 --- a/input/reference_sets/main/Tetrahydrothiophene.yml +++ b/input/reference_sets/main/Tetrahydrothiophene.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.413264390478755 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.273849 + - -0.7110669999999998 + - 0.274167 + - - 1.273885 + - 0.7110619999999999 + - -0.274132 + - - -0.057851 + - 1.330544 + - 0.134781 + - - -1.301483 + - 1.6e-05 + - -0.00010299999999999997 + - - -0.057857 + - -1.33053 + - -0.134873 + - - 1.34854 + - -0.684217 + - 1.364258 + - - 2.113325 + - -1.29799 + - -0.103049 + - - 2.113334 + - 1.297972 + - 0.103163 + - - 1.34868 + - 0.684211 + - -1.364216 + - - -0.024507 + - 1.68799 + - 1.164494 + - - -0.3478319999999999 + - 2.158395 + - -0.510134 + - - -0.347911 + - -2.158378 + - 0.510013 + - - -0.024422 + - -1.6879739999999999 + - -1.164583 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Tetramethylthiourea.yml b/input/reference_sets/main/Tetramethylthiourea.yml index 765ee1ea79..9e029de455 100644 --- a/input/reference_sets/main/Tetramethylthiourea.yml +++ b/input/reference_sets/main/Tetramethylthiourea.yml @@ -21,6 +21,120 @@ adjacency_list: | 19 H u0 p0 c0 {7,S} 20 H u0 p0 c0 {7,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.309648248463947 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.408954 + - -0.215113 + - 0.35824 + - - 1.151874 + - 0.430964 + - 0.044853 + - - 1.29524 + - 1.661847 + - -0.714207 + - - 9.0e-06 + - -0.30328199999999994 + - -8.0e-05 + - - 2.0e-05 + - -1.9708879999999998 + - -0.000213 + - - -1.151865 + - 0.430957 + - -0.044897 + - - -2.408937 + - -0.215087 + - -0.358387 + - - -1.295247 + - 1.6617169999999997 + - 0.714359 + - - 3.114218 + - 0.551324 + - 0.684621 + - - 2.823745 + - -0.738187 + - -0.509702 + - - 2.268725 + - -0.941258 + - 1.154167 + - - 2.086728 + - 1.535796 + - -1.4586 + - - 1.56159 + - 2.505819 + - -0.071899 + - - 0.373512 + - 1.895563 + - -1.239373 + - - -2.823721 + - -0.7383039999999998 + - 0.509472 + - - -3.1142109999999996 + - 0.551394 + - -0.6846449999999997 + - - -2.268699 + - -0.9411019999999998 + - -1.154429 + - - -0.37352099999999994 + - 1.895361 + - 1.239562 + - - -2.086733 + - 1.535537 + - 1.458733 + - - -1.561607 + - 2.5057879999999995 + - 0.072185 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 32 + - 14 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - S + - N + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thietane.yml b/input/reference_sets/main/Thietane.yml index df44855836..93148601fe 100644 --- a/input/reference_sets/main/Thietane.yml +++ b/input/reference_sets/main/Thietane.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.747640550271667 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.086659 + - -0.03272 + - 0.0 + - - -0.336342 + - 0.12648 + - -1.144333 + - - -1.325835 + - -0.147637 + - 0.0 + - - -0.336342 + - 0.12648 + - 1.144333 + - - -0.406978 + - 1.136476 + - -1.5470209999999995 + - - -0.335798 + - -0.590947 + - -1.961977 + - - -1.631215 + - -1.1936279999999995 + - 0.0 + - - -2.222223 + - 0.473836 + - 0.0 + - - -0.406978 + - 1.136476 + - 1.5470209999999995 + - - -0.335798 + - -0.590947 + - 1.961977 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thiirane.yml b/input/reference_sets/main/Thiirane.yml index b549405728..603e9095f4 100644 --- a/input/reference_sets/main/Thiirane.yml +++ b/input/reference_sets/main/Thiirane.yml @@ -8,6 +8,55 @@ adjacency_list: | 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {3,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 17.28535299638929 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.79877 + - -0.738804 + - -4.5e-05 + - - 0.798983 + - 0.7386219999999999 + - -2.3e-05 + - - -0.85215 + - 0.00014799999999999994 + - 0.000129 + - - 1.079147 + - -1.248485 + - 0.912916 + - - 1.078968 + - -1.248457 + - -0.913077 + - - 1.079329 + - 1.248222 + - -0.913039 + - - 1.079508 + - 1.248194 + - 0.912954 + isotopes: + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thiophene.yml b/input/reference_sets/main/Thiophene.yml index f0f1fcef2c..4ad0929bca 100644 --- a/input/reference_sets/main/Thiophene.yml +++ b/input/reference_sets/main/Thiophene.yml @@ -10,6 +10,65 @@ adjacency_list: | 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {5,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.302584252246067 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.181182 + - 1.0e-06 + - 0.0 + - - -0.003238 + - 1.229202 + - 0.0 + - - -1.261031 + - 0.7098129999999998 + - 0.0 + - - -1.261029 + - -0.709816 + - 0.0 + - - -0.0032359999999999993 + - -1.229202 + - 0.0 + - - 0.286092 + - 2.267621 + - 0.0 + - - -2.155544 + - 1.3158179999999997 + - 0.0 + - - -2.155542 + - -1.315822 + - 0.0 + - - 0.286095 + - -2.267621 + - 0.0 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Thiourea.yml b/input/reference_sets/main/Thiourea.yml index 1b84b4ecc8..692197716f 100644 --- a/input/reference_sets/main/Thiourea.yml +++ b/input/reference_sets/main/Thiourea.yml @@ -9,6 +9,60 @@ adjacency_list: | 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 6.423464477593106 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.041405 + - -1.141831 + - 0.039666 + - - -0.313758 + - 1.0e-06 + - -2.9999999999999992e-06 + - - -1.041423 + - 1.141821 + - -0.039676 + - - 1.346106 + - 1.3e-05 + - 2.9999999999999992e-06 + - - -2.007218 + - -1.14794 + - -0.23786499999999997 + - - -0.527333 + - -1.998869 + - -0.049742 + - - -2.007239 + - 1.147914 + - 0.237846 + - - -0.527366 + - 1.998867 + - 0.04973399999999999 + isotopes: + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - S + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Toluene.yml b/input/reference_sets/main/Toluene.yml index 32a314a35e..9d9c822e81 100644 --- a/input/reference_sets/main/Toluene.yml +++ b/input/reference_sets/main/Toluene.yml @@ -16,6 +16,95 @@ adjacency_list: | 14 H u0 p0 c0 {7,S} 15 H u0 p0 c0 {4,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 15.180714733590678 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.892049 + - 0.005809 + - 0.011078 + - - 1.190419 + - 1.199085 + - -0.068022 + - - -0.195777 + - 1.1923819999999998 + - -0.08221 + - - -0.907511 + - -0.001556 + - -0.016349 + - - -0.190943 + - -1.191917 + - 0.059244 + - - 1.195354 + - -1.191234 + - 0.07377999999999998 + - - -2.411145 + - -0.003278 + - 0.001051 + - - 2.974586 + - 0.008546 + - 0.019643 + - - 1.724277 + - 2.139795 + - -0.122249 + - - -0.735689 + - 2.130366 + - -0.147925 + - - -0.72697 + - -2.133295 + - 0.105028 + - - 1.7330359999999996 + - -2.129583 + - 0.13102 + - - -2.815258 + - 0.843552 + - -0.554689 + - - -2.811924 + - -0.919272 + - -0.434285 + - - -2.7861609999999994 + - 0.066101 + - 1.025358 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trichloromethyl.yml b/input/reference_sets/main/Trichloromethyl.yml index 2cdec41d9c..cc97baedb9 100644 --- a/input/reference_sets/main/Trichloromethyl.yml +++ b/input/reference_sets/main/Trichloromethyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 Cl u0 p3 c0 {4,S} 4 C u1 p0 c0 {1,S} {2,S} {3,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 17.164915766135778 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -3.899999999999999e-05 + - 0.000112 + - -0.24657 + - - 0.084465 + - -1.6812339999999997 + - 0.030288 + - - -1.498332 + - 0.767612 + - 0.030401 + - - 1.413852 + - 0.913881 + - 0.030394 + isotopes: + - 12 + - 35 + - 35 + - 35 + symbols: + - C + - Cl + - Cl + - Cl wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trifluoromethyl.yml b/input/reference_sets/main/Trifluoromethyl.yml index 3ae89505b1..b7e2fb6cf8 100644 --- a/input/reference_sets/main/Trifluoromethyl.yml +++ b/input/reference_sets/main/Trifluoromethyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 F u0 p3 c0 {4,S} 4 C u1 p0 c0 {1,S} {2,S} {3,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -113.38899000115563 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 4.0e-06 + - -1.8e-05 + - 0.323057 + - - 1.094377 + - -0.610969 + - -0.071415 + - - -0.018095 + - 1.253246 + - -0.071397 + - - -1.076273 + - -0.642267 + - -0.071392 + isotopes: + - 12 + - 19 + - 19 + - 19 + symbols: + - C + - F + - F + - F wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trimethylamine.yml b/input/reference_sets/main/Trimethylamine.yml index 4fab535129..b60dd4df5a 100644 --- a/input/reference_sets/main/Trimethylamine.yml +++ b/input/reference_sets/main/Trimethylamine.yml @@ -14,6 +14,85 @@ adjacency_list: | 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.6736716163189564 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.734351 + - 1.167756 + - -0.063576 + - - 4.3e-05 + - 7.399999999999997e-05 + - 0.36946 + - - -1.378335 + - 0.05203699999999999 + - -0.06369 + - - 0.644201 + - -1.219715 + - -0.063377 + - - 0.258166 + - 2.070903 + - 0.321873 + - - 1.754421 + - 1.130322 + - 0.322457 + - - 0.787827 + - 1.252126 + - -1.164521 + - - -1.922507 + - -0.811623 + - 0.3222199999999999 + - - -1.478088 + - 0.05555 + - -1.16464 + - - -1.855911 + - 0.954427 + - 0.321814 + - - 0.6909769999999997 + - -1.308184 + - -1.164297 + - - 0.101467 + - -2.08434 + - 0.322385 + - - 1.664266 + - -1.259107 + - 0.322465 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trimethylthiirane.yml b/input/reference_sets/main/Trimethylthiirane.yml index 3b29b6df12..3e3865d77f 100644 --- a/input/reference_sets/main/Trimethylthiirane.yml +++ b/input/reference_sets/main/Trimethylthiirane.yml @@ -17,6 +17,100 @@ adjacency_list: | 15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {5,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.465398234459546 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.9506089999999998 + - -0.816004 + - -0.382454 + - - -0.734538 + - 0.023947999999999997 + - -0.666694 + - - 0.584532 + - -0.20694099999999999 + - -0.030627 + - - -0.253269 + - 1.33563 + - 0.506312 + - - 0.741241 + - -1.291907 + - 1.008833 + - - 1.8116849999999998 + - -0.016118 + - -0.892537 + - - -2.853711 + - -0.286119 + - -0.686598 + - - -2.043804 + - -1.054196 + - 0.675463 + - - -1.901288 + - -1.750771 + - -0.947947 + - - -0.675722 + - 0.362267 + - -1.697387 + - - 1.6221479999999997 + - -1.097745 + - 1.622416 + - - 0.881828 + - -2.259312 + - 0.517149 + - - -0.11907299999999998 + - -1.358924 + - 1.670462 + - - 1.660863 + - 0.7743369999999998 + - -1.626923 + - - 2.6761759999999994 + - 0.246335 + - -0.280614 + - - 2.04258 + - -0.946354 + - -1.42047 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trioxidane.yml b/input/reference_sets/main/Trioxidane.yml index 18ab73e9ce..f7c99c50ce 100644 --- a/input/reference_sets/main/Trioxidane.yml +++ b/input/reference_sets/main/Trioxidane.yml @@ -6,6 +6,45 @@ adjacency_list: | 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {3,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.849807259998414 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.126857 + - -0.238854 + - 0.114084 + - - 1.0e-06 + - 0.5874339999999998 + - 1.0e-05 + - - -1.126851 + - -0.23885599999999998 + - -0.11409 + - - 1.312549 + - -0.468537 + - -0.805947 + - - -1.312542 + - -0.468568 + - 0.805934 + isotopes: + - 16 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - O + - O + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Trioxidanyl.yml b/input/reference_sets/main/Trioxidanyl.yml index e81bab92f3..fef41aafb6 100644 --- a/input/reference_sets/main/Trioxidanyl.yml +++ b/input/reference_sets/main/Trioxidanyl.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 O u1 p2 c0 {1,S} 4 H u0 p0 c0 {2,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 6.452312221181448 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.138756 + - -0.112677 + - -5.0e-06 + - - -0.15983799999999998 + - 0.535203 + - 5.0e-06 + - - -1.093947 + - -0.291899 + - -2.9999999999999992e-06 + - - 0.869915 + - -1.045745 + - -5.0e-06 + isotopes: + - 16 + - 16 + - 16 + - 1 + symbols: + - O + - O + - O + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinoxide.yml b/input/reference_sets/main/Vinoxide.yml index 4e4953aaf3..ccc555df67 100644 --- a/input/reference_sets/main/Vinoxide.yml +++ b/input/reference_sets/main/Vinoxide.yml @@ -1,12 +1,56 @@ RMG_version: 3.0.0 adjacency_list: | - 1 C u0 p1 c-1 {2,S} {3,S} {4,S} - 2 H u0 p0 c0 {1,S} - 3 H u0 p0 c0 {1,S} - 4 C u0 p0 c0 {1,S} {5,D} {6,S} - 5 O u0 p2 c0 {4,D} - 6 H u0 p0 c0 {4,S} + 1 O u0 p2 c0 {3,D} + 2 C u0 p1 c-1 {3,S} {4,S} {5,S} + 3 C u0 p0 c0 {1,D} {2,S} {6,S} + 4 H u0 p0 c0 {2,S} + 5 H u0 p0 c0 {2,S} + 6 H u0 p0 c0 {3,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.741146616881792 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.175386 + - -0.169951 + - 0.0 + - - -0.100136 + - 0.3491749999999999 + - 0.0 + - - -1.218733 + - -0.225935 + - 0.0 + - - 2.032414 + - 0.496108 + - 0.0 + - - 1.34763 + - -1.243239 + - 0.0 + - - -0.10582099999999997 + - 1.476971 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: @@ -76,5 +120,5 @@ reference_data: units: kJ/mol value: -160.63 class: ThermoData -smiles: '[CH2-]C=O' +smiles: '[C-]C=O' symmetry_number: 1.0 diff --git a/input/reference_sets/main/Vinoxy.yml b/input/reference_sets/main/Vinoxy.yml index cc98624a48..09bab8ddb4 100644 --- a/input/reference_sets/main/Vinoxy.yml +++ b/input/reference_sets/main/Vinoxy.yml @@ -8,6 +8,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {3,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 2.4711626484373763 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.162697 + - -0.171089 + - 0.0 + - - -0.136622 + - 0.405172 + - 0.0 + - - -1.163182 + - -0.263586 + - 0.0 + - - 2.049142 + - 0.44967 + - 0.0 + - - 1.2638019999999999 + - -1.248674 + - 0.0 + - - -0.193174 + - 1.508159 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl anion.yml b/input/reference_sets/main/Vinyl anion.yml index 628ddb7974..4c9bf4b1a9 100644 --- a/input/reference_sets/main/Vinyl anion.yml +++ b/input/reference_sets/main/Vinyl anion.yml @@ -1,11 +1,50 @@ RMG_version: 3.0.0 adjacency_list: | - 1 C u0 p0 c0 {2,D} {4,S} {5,S} - 2 C u0 p1 c-1 {1,D} {3,S} - 3 H u0 p0 c0 {2,S} + 1 C u0 p0 c0 {2,D} {3,S} {4,S} + 2 C u0 p1 c-1 {1,D} {5,S} + 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} - 5 H u0 p0 c0 {1,S} + 5 H u0 p0 c0 {2,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 61.50358473239155 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.572192 + - -0.027935 + - 0.0 + - - -0.7589149999999998 + - 0.198002 + - 0.0 + - - 1.296325 + - 0.800395 + - 0.0 + - - 1.073947 + - -1.015516 + - 0.0 + - - -1.268561 + - -0.798736 + - 0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: @@ -70,5 +109,5 @@ reference_data: units: kJ/mol value: 232.59 class: ThermoData -smiles: 'C=[CH-]' +smiles: '[C-]=C' symmetry_number: 2.0 diff --git a/input/reference_sets/main/Vinyl chloride.yml b/input/reference_sets/main/Vinyl chloride.yml index 216d456135..0e1e45c17a 100644 --- a/input/reference_sets/main/Vinyl chloride.yml +++ b/input/reference_sets/main/Vinyl chloride.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {3,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.473915902226745 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.643205 + - -0.276389 + - 0.000108 + - - 0.578543 + - 0.500148 + - 8.3e-05 + - - -1.041934 + - -0.10629899999999998 + - -0.000238 + - - 1.569588 + - -1.355551 + - -7.3e-05 + - - 2.627981 + - 0.17203399999999996 + - 0.000315 + - - 0.622654 + - 1.580231 + - 0.00026 + isotopes: + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl ether.yml b/input/reference_sets/main/Vinyl ether.yml index a53656dbf8..b3b48b716b 100644 --- a/input/reference_sets/main/Vinyl ether.yml +++ b/input/reference_sets/main/Vinyl ether.yml @@ -12,6 +12,75 @@ adjacency_list: | 10 H u0 p0 c0 {5,S} 11 H u0 p0 c0 {5,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.906320226589755 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.143848 + - 0.211966 + - 0.204878 + - - -0.9280619999999998 + - 0.208362 + - -0.309152 + - - -0.037981 + - -0.788257 + - -0.039899 + - - 1.282164 + - -0.478733 + - 0.008402 + - - 1.8194539999999997 + - 0.724957 + - 0.141773 + - - -2.847116 + - 0.975966 + - -0.09182499999999999 + - - -2.4605819999999996 + - -0.545067 + - 0.9094569999999998 + - - -0.573208 + - 0.955132 + - -1.013407 + - - 1.8791279999999995 + - -1.378928 + - -0.061299 + - - 2.895393 + - 0.815281 + - 0.158997 + - - 1.2320749999999998 + - 1.625275 + - 0.256124 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl fluoride.yml b/input/reference_sets/main/Vinyl fluoride.yml index a0765f58f0..af07ff4ecb 100644 --- a/input/reference_sets/main/Vinyl fluoride.yml +++ b/input/reference_sets/main/Vinyl fluoride.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {3,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -33.77317827419403 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.171872 + - -0.200675 + - 0.0 + - - 0.018213 + - 0.430796 + - 0.0 + - - -1.151777 + - -0.21738 + - 0.0 + - - 1.226195 + - -1.280617 + - 0.0 + - - 2.086927 + - 0.372792 + - 0.0 + - - -0.11415 + - 1.5058649999999998 + - 0.0 + isotopes: + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinyl.yml b/input/reference_sets/main/Vinyl.yml index 63ba8f3609..ae4c77e58b 100644 --- a/input/reference_sets/main/Vinyl.yml +++ b/input/reference_sets/main/Vinyl.yml @@ -7,6 +7,45 @@ adjacency_list: | 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {2,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 70.45643321044216 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.584216 + - -0.029348 + - 0.0 + - - -0.7041469999999997 + - 0.147434 + - 0.0 + - - 1.281256 + - 0.804133 + - 0.0 + - - 1.024975 + - -1.02761 + - 0.0 + - - -1.5968399999999998 + - -0.4599149999999999 + - 0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Vinylidene.yml b/input/reference_sets/main/Vinylidene.yml index bc698ee838..4779d84334 100644 --- a/input/reference_sets/main/Vinylidene.yml +++ b/input/reference_sets/main/Vinylidene.yml @@ -6,6 +6,40 @@ adjacency_list: | 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 97.63737622571269 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.816475 + - -7.0e-06 + - 0.0 + - - -0.472911 + - 2.9999999999999992e-06 + - 0.0 + - - -1.019642 + - 0.939378 + - 0.0 + - - -1.019662 + - -0.93936 + - 0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/Water.yml b/input/reference_sets/main/Water.yml index 059888b946..0ed41946bd 100644 --- a/input/reference_sets/main/Water.yml +++ b/input/reference_sets/main/Water.yml @@ -4,6 +4,35 @@ adjacency_list: | 2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -54.96662512221271 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.11329999999999997 + - - -0.761884 + - 0.0 + - -0.466776 + - - 0.761884 + - 0.0 + - -0.466776 + isotopes: + - 16 + - 1 + - 1 + symbols: + - O + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/cis-12-Dichloroethene.yml b/input/reference_sets/main/cis-12-Dichloroethene.yml index 80acfe584c..2d8d2387ae 100644 --- a/input/reference_sets/main/cis-12-Dichloroethene.yml +++ b/input/reference_sets/main/cis-12-Dichloroethene.yml @@ -7,6 +7,50 @@ adjacency_list: | 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {4,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.5835034338117222 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.660782 + - 0.0 + - 0.9580089999999999 + - - -1.645862 + - 0.0 + - -0.444909 + - - 0.660782 + - 0.0 + - 0.9580089999999999 + - - 1.645862 + - 0.0 + - -0.444909 + - - -1.207426 + - 0.0 + - 1.8899479999999997 + - - 1.207426 + - 0.0 + - 1.8899479999999997 + isotopes: + - 12 + - 35 + - 12 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - C + - Cl + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/cyclohexene.yml b/input/reference_sets/main/cyclohexene.yml index 6a7a6a14fa..8630b34d3d 100644 --- a/input/reference_sets/main/cyclohexene.yml +++ b/input/reference_sets/main/cyclohexene.yml @@ -17,13 +17,107 @@ adjacency_list: | 15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {6,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.4854718988451238 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.66105 + - -1.298735 + - -0.05579 + - - -0.661162 + - -1.298684 + - 0.055727 + - - -1.488657 + - -0.045921 + - 0.10768599999999999 + - - -0.691442 + - 1.183592 + - -0.321665 + - - 0.69153 + - 1.183521 + - 0.321719 + - - 1.488646 + - -0.046036 + - -0.107691 + - - 1.190358 + - -2.244488 + - -0.111387 + - - -1.190546 + - -2.244398 + - 0.11128 + - - -2.371492 + - -0.164732 + - -0.526381 + - - -1.8708999999999996 + - 0.09110099999999999 + - 1.126248 + - - -1.2361369999999996 + - 2.094445 + - -0.065321 + - - -0.57798 + - 1.176523 + - -1.410495 + - - 0.578067 + - 1.1764099999999997 + - 1.410549 + - - 1.236298 + - 2.094343 + - 0.065418 + - - 1.8708999999999996 + - 0.091003 + - -1.126246 + - - 2.371471 + - -0.164947 + - 0.526371 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -1.8082054838888784 + value: -1.808205483888878 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/iso-Butane.yml b/input/reference_sets/main/iso-Butane.yml index 6c3c8814dd..87fc5678ee 100644 --- a/input/reference_sets/main/iso-Butane.yml +++ b/input/reference_sets/main/iso-Butane.yml @@ -15,6 +15,90 @@ adjacency_list: | 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {4,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.788972765573064 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.9426209999999998 + - 1.103951 + - -0.096871 + - - -8.8e-05 + - -5.8e-05 + - 0.37279 + - - 1.4273269999999998 + - 0.264212 + - -0.09671 + - - -0.484863 + - -1.368398 + - -0.096729 + - - -1.9605779999999997 + - 0.935887 + - 0.260939 + - - -0.61667 + - 2.082963 + - 0.260647 + - - -0.9750759999999998 + - 1.141682 + - -1.189689 + - - -0.000124 + - -1.3e-05 + - 1.468243 + - - 2.112208 + - -0.507538 + - 0.260874 + - - 1.7906739999999997 + - 1.229813 + - 0.261201 + - - 1.4763989999999998 + - 0.273482 + - -1.189523 + - - -1.495663 + - -1.575724 + - 0.260785 + - - 0.16976 + - -2.165828 + - 0.261188 + - - -0.501301 + - -1.415525 + - -1.189545 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/iso-Butyl.yml b/input/reference_sets/main/iso-Butyl.yml index dd1006cc8a..93432b1c35 100644 --- a/input/reference_sets/main/iso-Butyl.yml +++ b/input/reference_sets/main/iso-Butyl.yml @@ -15,6 +15,85 @@ adjacency_list: | 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 17.459570922265577 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.26312 + - 0.677258 + - 0.10225299999999997 + - - 4.0e-06 + - -0.059037999999999986 + - -0.346808 + - - 1.26318 + - 0.677154 + - 0.102276 + - - -5.899999999999999e-05 + - -1.476214 + - 0.103457 + - - -1.281797 + - 1.695484 + - -0.291218 + - - -2.162426 + - 0.164414 + - 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class: ScalarQuantity + units: kcal/mol + value: -36.02151085933789 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.080541 + - 0.039771 + - 0.10333199999999998 + - - 0.7502049999999999 + - 0.678794 + - -0.274883 + - - -0.481192 + - 0.001849 + - 0.33288699999999993 + - - -1.74227 + - 0.7951319999999997 + - 0.00295 + - - -0.627401 + - -1.448181 + - -0.121072 + - - 2.190029 + - -0.020544 + - 1.18912 + - - 2.917788 + - 0.623066 + - -0.283208 + - - 2.174049 + - -0.970998 + - -0.296841 + - - 0.757136 + - 1.727456 + - 0.037641999999999995 + - - 0.643594 + - 0.687013 + - -1.365769 + - - -0.35557 + - 0.003778 + - 1.4224319999999997 + - - -1.6646539999999996 + - 1.82752 + - 0.350435 + - - -2.6244299999999994 + - 0.3487049999999999 + - 0.466347 + - - -1.910006 + - 0.818521 + - -1.077753 + - - -0.706492 + - -1.502312 + - -1.211065 + - - -1.5280289999999996 + - -1.899229 + - 0.30034999999999995 + - - 0.22189799999999996 + - -2.060725 + - 0.184209 + isotopes: + - 12 + - 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coords: + class: np_array + object: + - - 1.948017 + - -0.119828 + - -1.0e-05 + - - 0.563255 + - 0.513436 + - -1.8e-05 + - - -0.563256 + - -0.513438 + - 1.8e-05 + - - -1.948017 + - 0.119826 + - 4.0e-06 + - - 2.090443 + - -0.7494729999999997 + - -0.881512 + - - 2.734277 + - 0.636838 + - -3.4e-05 + - - 2.090453 + - -0.749426 + - 0.8815249999999999 + - - 0.456276 + - 1.162671 + - 0.874988 + - - 0.456265 + - 1.162621 + - -0.875061 + - - -0.45627399999999996 + - -1.162676 + - -0.874987 + - - -0.45626699999999987 + - -1.162621 + - 0.8750629999999999 + - - -2.090445 + - 0.749477 + - 0.881502 + - - -2.734277 + - -0.6368399999999997 + - 3.2e-05 + - - -2.090453 + - 0.749418 + - -0.8815349999999998 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.026199438602603 + value: -30.0261994386026 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/n-Butyl.yml b/input/reference_sets/main/n-Butyl.yml index 5df10e5a45..90290bf9f7 100644 --- a/input/reference_sets/main/n-Butyl.yml +++ b/input/reference_sets/main/n-Butyl.yml @@ -15,6 +15,85 @@ adjacency_list: | 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 18.815996768910615 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.877787 + - -0.133973 + - 0.012356 + - - 0.505464 + - 0.522181 + - -0.045781 + - - -0.6383009999999998 + - -0.486902 + - 0.02023 + - - -1.986745 + - 0.129276 + - -0.008338 + - - 2.00383 + - -0.698525 + - 0.939287 + - - 2.01547 + - -0.829103 + - -0.819252 + - - 2.6763 + - 0.607772 + - -0.03783099999999999 + - - 0.400907 + - 1.231786 + - 0.7806449999999998 + 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H + - H + - H + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/n-Propyl benzene.yml b/input/reference_sets/main/n-Propyl benzene.yml index 58944d992b..86ad632ca6 100644 --- a/input/reference_sets/main/n-Propyl benzene.yml +++ b/input/reference_sets/main/n-Propyl benzene.yml @@ -22,6 +22,125 @@ adjacency_list: | 20 H u0 p0 c0 {9,S} 21 H u0 p0 c0 {6,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.086676558046005 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -3.711232 + - 0.00020599999999999994 + - -0.241437 + - - -2.222927 + - -0.000304 + - -0.560293 + - - -1.350514 + - 0.000902 + - 0.6975629999999999 + - - 0.120122 + - 0.000394 + - 0.379281 + - - 0.8117059999999998 + - -1.194378 + - 0.205772 + - - 2.155697 + - -1.198211 + - -0.134042 + - - 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+ - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/neo-Pentane.yml b/input/reference_sets/main/neo-Pentane.yml index 77fa27f397..590d606339 100644 --- a/input/reference_sets/main/neo-Pentane.yml +++ b/input/reference_sets/main/neo-Pentane.yml @@ -18,6 +18,105 @@ adjacency_list: | 16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {5,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -39.66818944376912 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.247576 + - 1.389142 + - -0.5921 + - - 4.0e-06 + - 2.8e-05 + - -1.7e-05 + - - -0.740378 + - -0.865412 + - -1.021946 + - - 1.3398089999999998 + - -0.653133 + - 0.346108 + - - -0.846981 + - 0.129488 + - 1.267799 + - - -0.694879 + - 1.8789869999999997 + - -0.848818 + - - 0.776132 + - 2.029143 + - 0.11862399999999997 + - - 0.8515009999999998 + - 1.325539 + - -1.5005689999999998 + - - -0.930327 + - -1.8651849999999996 + - -0.623879 + - - -1.702757 + - -0.421009 + - -1.2872629999999998 + - - -0.156335 + - -0.974262 + - -1.939067 + - - 1.191621 + - -1.648563 + - 0.7718439999999999 + - - 1.965649 + - -0.7579839999999999 + - -0.543504 + - - 1.890434 + - -0.05422699999999999 + - 1.07564 + - - -1.811482 + - 0.593938 + - 1.048529 + - - -1.039128 + - -0.85023 + - 1.712008 + - - -0.340476 + - 0.744112 + - 2.015966 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/o-Benzyne.yml b/input/reference_sets/main/o-Benzyne.yml index c83c4d6f9a..727a1ce319 100644 --- a/input/reference_sets/main/o-Benzyne.yml +++ b/input/reference_sets/main/o-Benzyne.yml @@ -11,6 +11,70 @@ adjacency_list: | 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 113.67919788721534 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.700013 + - -1.049054 + - 0.0 + - - -1.4540379999999997 + - 0.132398 + - 0.0 + - - -0.618306 + - 1.226992 + - 0.0 + - - 0.618324 + - 1.226996 + - 0.0 + - - 1.45405 + - 0.132404 + - 0.0 + - - 0.699993 + - -1.049041 + - 0.0 + - - -1.222117 + - -1.99865 + - 0.0 + - - -2.534689 + - 0.134317 + - 0.0 + - - 2.534699 + - 0.134379 + - 0.0 + - - 1.2220979999999997 + - -1.9986459999999997 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/sec-Butyl.yml b/input/reference_sets/main/sec-Butyl.yml index 4a27fba47d..69077e00a3 100644 --- a/input/reference_sets/main/sec-Butyl.yml +++ b/input/reference_sets/main/sec-Butyl.yml @@ -15,6 +15,85 @@ adjacency_list: | 12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {4,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 16.302318310255327 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.929266 + - -0.165574 + - -0.04842499999999999 + - - 0.564507 + - 0.506263 + - 0.044424 + - - -0.576213 + - -0.4461519999999999 + - 0.029559 + - - -1.9760049999999996 + - 0.041423 + - -0.040852 + - - 2.019493 + - -0.736448 + - -0.974515 + - - 2.079686 + - -0.855872 + - 0.78442 + - - 2.7357299999999998 + - 0.568671 + - -0.024182 + - - 0.447926 + - 1.227135 + - -0.775635 + - - 0.524309 + - 1.11808 + - 0.960182 + - - -0.387251 + - -1.488653 + - 0.259368 + - - -2.683469 + - -0.769266 + - -0.21731299999999998 + - - -2.279962 + - 0.541619 + - 0.8908329999999998 + - - -2.100881 + - 0.782841 + - -0.8376889999999999 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/t-Butyl.yml b/input/reference_sets/main/t-Butyl.yml index fa418645db..cab2845275 100644 --- a/input/reference_sets/main/t-Butyl.yml +++ b/input/reference_sets/main/t-Butyl.yml @@ -15,6 +15,85 @@ adjacency_list: | 12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {3,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 12.713067569230473 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.697055 + - 1.3047459999999995 + - -0.014484 + - - 0.00020599999999999994 + - -0.000144 + - 0.152811 + - - 1.47829 + - -0.048798999999999995 + - -0.019874999999999997 + - - -0.78147 + - -1.256026 + - -0.016417 + - - -1.6935649999999995 + - 1.290556 + - 0.43346599999999996 + - - -0.130832 + - 2.125381 + - 0.4325669999999999 + - - -0.833149 + - 1.558447 + - -1.07819 + - - 1.762088 + - -0.058061999999999996 + - -1.084642 + - - 1.965876 + - 0.821453 + - 0.426002 + - - 1.907534 + - -0.9493439999999997 + - 0.425845 + - - -1.774872 + - -1.1769119999999997 + - 0.431668 + - - -0.934012 + - -1.498516 + - -1.080508 + - - -0.270539 + - -2.112897 + - 0.4292659999999999 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: diff --git a/input/reference_sets/main/trans-2-Butene.yml b/input/reference_sets/main/trans-2-Butene.yml index 02a2a67393..ef330e40f6 100644 --- a/input/reference_sets/main/trans-2-Butene.yml +++ b/input/reference_sets/main/trans-2-Butene.yml @@ -13,6 +13,80 @@ adjacency_list: | 11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {4,S} calculated_data: + dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.7948882809017501 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9520319999999998 + - -0.079038 + - 4.0999999999999994e-05 + - - 0.533232 + - 0.39330499999999996 + - 7.399999999999997e-05 + - - -0.533232 + - -0.393313 + - -2.1e-05 + - - -1.952033 + - 0.07903 + - 1.3e-05 + - - 2.008671 + - -1.168531 + - -7.7e-05 + - - 2.488714 + - 0.290237 + - 0.877975 + - - 2.4887359999999994 + - 0.290428 + - -0.8778 + - - 0.38514299999999996 + - 1.471478 + - 0.000187 + - - -0.385144 + - -1.4714859999999996 + - -0.000134 + - - -2.4887159999999997 + - -0.290246 + - -0.877921 + - - -2.488737 + - -0.290435 + - 0.8778549999999999 + - - -2.008672 + - 1.168523 + - 0.000129 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H wb97m-v/def2-tzvpd: class: CalculatedDataEntry thermo_data: From 290f754b19f77e1ec1750bb3daf628f0e9bdc9f2 Mon Sep 17 00:00:00 2001 From: Mark Payne Date: Thu, 30 Apr 2020 02:16:21 -0400 Subject: [PATCH 2/3] Add wb97xd/def2tzvp (Gaussian) model chemistry --- input/reference_sets/main/(E)-Diazene.yml | 34 +++++ .../main/(Methylamino)methyl.yml | 59 +++++++ .../main/(Methylthio)cyclopentane.yml | 109 +++++++++++++ .../main/(Methylthio)ethane.yml | 74 +++++++++ .../reference_sets/main/(R)-(-)-2-Butanol.yml | 89 +++++++++++ input/reference_sets/main/(Z)-2-Pentene.yml | 89 +++++++++++ .../main/1-(Methylthio)butane.yml | 104 +++++++++++++ input/reference_sets/main/1-Butanethiol.yml | 89 +++++++++++ input/reference_sets/main/1-Butene.yml | 74 +++++++++ input/reference_sets/main/1-Butyne.yml | 64 ++++++++ input/reference_sets/main/1-Hydroxyethyl.yml | 54 +++++++ .../main/1-Methyl-1H-Pyrrole.yml | 79 ++++++++++ .../main/1-Methylcyclopentene.yml | 96 +++++++++++- input/reference_sets/main/1-Methylethenyl.yml | 54 +++++++ input/reference_sets/main/1-Pentanethiol.yml | 104 +++++++++++++ input/reference_sets/main/1-Pentanol.yml | 104 +++++++++++++ input/reference_sets/main/1-Propanethiol.yml | 74 +++++++++ input/reference_sets/main/1-Propanol.yml | 74 +++++++++ input/reference_sets/main/1-Propenyl.yml | 54 +++++++ .../reference_sets/main/1-Propynyl anion.yml | 44 ++++++ input/reference_sets/main/1-Propynyl.yml | 44 ++++++ .../reference_sets/main/11-Dichloroethane.yml | 54 +++++++ .../reference_sets/main/11-Dichloroethene.yml | 44 ++++++ .../reference_sets/main/11-Difluoroethane.yml | 54 +++++++ .../reference_sets/main/11-Difluoroethene.yml | 44 ++++++ .../main/11-Dimethoxyethane.yml | 94 ++++++++++++ .../main/111-Trichloroethane.yml | 54 +++++++ input/reference_sets/main/12-Butadiene.yml | 64 ++++++++ .../reference_sets/main/12-Butanediamine.yml | 104 +++++++++++++ .../reference_sets/main/12-Diaminopropane.yml | 89 +++++++++++ .../reference_sets/main/12-Dichloroethane.yml | 54 +++++++ .../main/12-Difluoroacetylene.yml | 34 +++++ .../reference_sets/main/12-Difluoroethane.yml | 54 +++++++ .../main/12-Dimethoxyethane.yml | 94 ++++++++++++ .../reference_sets/main/12-Ethanedithiol.yml | 64 ++++++++ .../main/12-Propadienyl anion.yml | 44 ++++++ .../main/13-Benzodithiole-2-thione.yml | 84 ++++++++++ input/reference_sets/main/13-Butadiene.yml | 64 ++++++++ input/reference_sets/main/13-Butadiyne.yml | 44 ++++++ .../main/13-Dithiane-2-thione.yml | 66 +++++++- .../reference_sets/main/13-Propanedithiol.yml | 79 ++++++++++ input/reference_sets/main/135-Triazine.yml | 59 +++++++ .../reference_sets/main/14-Butanedithiol.yml | 94 ++++++++++++ .../main/14-Difluorobenzene.yml | 74 +++++++++ input/reference_sets/main/14-Dioxane.yml | 84 ++++++++++ input/reference_sets/main/15-Hexadiene.yml | 94 ++++++++++++ input/reference_sets/main/1H-124-Triazole.yml | 54 +++++++ input/reference_sets/main/1H-Imidazole.yml | 59 +++++++ input/reference_sets/main/1H-Pyrazole.yml | 59 +++++++ .../main/2-(Methylthio)propane.yml | 89 +++++++++++ input/reference_sets/main/2-Butanethiol.yml | 89 +++++++++++ input/reference_sets/main/2-Butyne.yml | 64 ++++++++ .../reference_sets/main/2-Butynedinitrile.yml | 44 ++++++ input/reference_sets/main/2-Chlorobutane.yml | 84 ++++++++++ input/reference_sets/main/2-Chloroethanol.yml | 61 +++++++- input/reference_sets/main/2-Hydroxyethyl.yml | 56 ++++++- .../reference_sets/main/2-Methoxypropane.yml | 91 ++++++++++- .../main/2-Methyl-1-butanethiol.yml | 104 +++++++++++++ .../main/2-Methyl-1-propanamine.yml | 96 +++++++++++- .../main/2-Methyl-1-propanethiol.yml | 89 +++++++++++ .../main/2-Methyl-1-propanol.yml | 89 +++++++++++ .../main/2-Methyl-12-propanediamine.yml | 104 +++++++++++++ .../main/2-Methyl-2-(methylthio)propane.yml | 106 ++++++++++++- .../main/2-Methyl-2-butanethiol.yml | 104 +++++++++++++ .../main/2-Methyl-2-propanamine.yml | 94 ++++++++++++ .../main/2-Methyl-2-propanethiol.yml | 89 +++++++++++ .../main/2-Methyl-2H-tetrazole.yml | 66 +++++++- .../main/2-Methylpropanamide.yml | 89 +++++++++++ input/reference_sets/main/2-Propanethiol.yml | 74 +++++++++ input/reference_sets/main/2-Propanol.yml | 74 +++++++++ input/reference_sets/main/2-Propynyl.yml | 44 ++++++ .../main/22-Dimethyl-1-propanethiol.yml | 104 +++++++++++++ .../main/23-Dihydrothiophene.yml | 69 +++++++++ .../reference_sets/main/23-Dimethylbutane.yml | 114 ++++++++++++++ .../main/25-Dihydrothiophene.yml | 69 +++++++++ .../main/3-Ethylsulphinyl-1-propene.yml | 99 ++++++++++++ .../main/3-Methyl-1-butanethiol.yml | 104 +++++++++++++ .../main/3-Methyl-2-butanethiol.yml | 104 +++++++++++++ .../main/3-Methyl-2-butanone.yml | 94 ++++++++++++ .../main/3-Methylenepentane.yml | 104 +++++++++++++ .../reference_sets/main/3-Methylisoxazole.yml | 71 ++++++++- .../main/34-Dihydro-2H-pyran.yml | 86 ++++++++++- .../main/4-Methylene-2-oxetanone.yml | 66 +++++++- .../reference_sets/main/4-Methylthiazole.yml | 69 +++++++++ .../main/4-Thiazolecarbonitrile.yml | 59 +++++++ .../main/45-Dihydro-2-methyl-oxazole.yml | 79 ++++++++++ .../reference_sets/main/5-Methylisoxazole.yml | 69 +++++++++ input/reference_sets/main/Acetaldehyde.yml | 49 ++++++ input/reference_sets/main/Acetaldoxime.yml | 59 +++++++ input/reference_sets/main/Acetic acid.yml | 56 ++++++- input/reference_sets/main/Acetone.yml | 64 ++++++++ input/reference_sets/main/Acetonyl.yml | 59 +++++++ input/reference_sets/main/Acetyl chloride.yml | 49 ++++++ input/reference_sets/main/Acetyl.yml | 46 +++++- input/reference_sets/main/Acetylene.yml | 34 +++++ input/reference_sets/main/Adamantane.yml | 144 ++++++++++++++++++ input/reference_sets/main/Allene.yml | 51 ++++++- input/reference_sets/main/Allyl.yml | 56 ++++++- input/reference_sets/main/Amidogen.yml | 29 ++++ input/reference_sets/main/Aminomethyl.yml | 44 ++++++ input/reference_sets/main/Aminomethylium.yml | 44 ++++++ input/reference_sets/main/Ammonia.yml | 34 +++++ input/reference_sets/main/Ammonium.yml | 39 +++++ input/reference_sets/main/Aniline.yml | 84 ++++++++++ input/reference_sets/main/Anisole.yml | 94 ++++++++++++ input/reference_sets/main/Azanide.yml | 29 ++++ input/reference_sets/main/Benzaldehyde.yml | 84 ++++++++++ input/reference_sets/main/Benzenethiol.yml | 79 ++++++++++ input/reference_sets/main/Benzyl.yml | 84 ++++++++++ input/reference_sets/main/Benzylide.yml | 84 ++++++++++ .../main/Bicyclo1.1.0butane.yml | 64 ++++++++ input/reference_sets/main/Butanamide.yml | 89 +++++++++++ input/reference_sets/main/Carbon dioxide.yml | 29 ++++ .../reference_sets/main/Carbon disulfide.yml | 29 ++++ input/reference_sets/main/Carbon monoxide.yml | 24 +++ input/reference_sets/main/Carbonic acid.yml | 44 ++++++ .../main/Carbonoxidesulfide.yml | 29 ++++ .../reference_sets/main/Chlorine fluoride.yml | 24 +++ .../reference_sets/main/Chlorine monoxide.yml | 24 +++ .../main/Chloro hypochlorite.yml | 29 ++++ input/reference_sets/main/Chloroacetylene.yml | 36 ++++- input/reference_sets/main/Chlorobenzene.yml | 74 +++++++++ input/reference_sets/main/Chloroethane.yml | 54 +++++++ input/reference_sets/main/Chloroform.yml | 39 +++++ input/reference_sets/main/Chloroformyl.yml | 29 ++++ input/reference_sets/main/Chloromethane.yml | 39 +++++ input/reference_sets/main/Chloromethyl.yml | 36 ++++- input/reference_sets/main/Chloromethylene.yml | 29 ++++ .../main/Chlorooxy hypochlorite.yml | 34 +++++ .../main/Chlorotrifluoromethane.yml | 39 +++++ input/reference_sets/main/Cyanato.yml | 29 ++++ input/reference_sets/main/Cyanic acid.yml | 34 +++++ input/reference_sets/main/Cyanic fluoride.yml | 29 ++++ input/reference_sets/main/Cyanide.yml | 24 +++ .../reference_sets/main/Cyanogen chloride.yml | 29 ++++ input/reference_sets/main/Cyclobutane.yml | 74 +++++++++ input/reference_sets/main/Cyclobutene.yml | 66 +++++++- input/reference_sets/main/Cyclobutylamine.yml | 84 ++++++++++ input/reference_sets/main/Cyclohexane.yml | 106 ++++++++++++- input/reference_sets/main/Cyclohexanone.yml | 101 +++++++++++- input/reference_sets/main/Cyclopentadiene.yml | 71 ++++++++- .../reference_sets/main/Cyclopentanamine.yml | 99 ++++++++++++ input/reference_sets/main/Cyclopentane.yml | 89 +++++++++++ .../reference_sets/main/Cyclopentanethiol.yml | 94 ++++++++++++ input/reference_sets/main/Cyclopentene.yml | 81 +++++++++- .../reference_sets/main/Cycloprop-1-enyl.yml | 44 ++++++ .../reference_sets/main/Cycloprop-2-enyl.yml | 46 +++++- input/reference_sets/main/Cyclopropane.yml | 59 +++++++ .../main/Cyclopropanecarbonitrile.yml | 64 ++++++++ input/reference_sets/main/Cyclopropene.yml | 49 ++++++ .../main/Cyclopropenylidene.yml | 39 +++++ input/reference_sets/main/Diazenyl.yml | 29 ++++ input/reference_sets/main/Diazynium.yml | 29 ++++ input/reference_sets/main/Dichlorine.yml | 26 +++- .../reference_sets/main/Dichloroacetylene.yml | 34 +++++ input/reference_sets/main/Dichloromethane.yml | 39 +++++ input/reference_sets/main/Dichloromethyl.yml | 34 +++++ .../reference_sets/main/Dichloromethylene.yml | 29 ++++ .../reference_sets/main/Diethyl sulfoxide.yml | 94 ++++++++++++ .../main/Diethylhydroxylamine.yml | 99 ++++++++++++ input/reference_sets/main/Difluorine.yml | 24 +++ .../main/Difluorodichloromethane.yml | 39 +++++ .../reference_sets/main/Difluorodioxidane.yml | 34 +++++ .../reference_sets/main/Difluoromethylene.yml | 29 ++++ .../reference_sets/main/Difluorophosgene.yml | 34 +++++ .../main/Dihydro-2-(3H)-thiophenone.yml | 74 +++++++++ .../main/Dihydro-3-(2H)-thiophenone.yml | 74 +++++++++ input/reference_sets/main/Dihydrogen.yml | 26 +++- .../reference_sets/main/Dimethoxymethane.yml | 79 ++++++++++ .../main/Dimethyl disulfide.yml | 66 +++++++- .../main/Dimethyl ester sulfurous acid.yml | 76 ++++++++- input/reference_sets/main/Dimethyl ether.yml | 59 +++++++ .../reference_sets/main/Dimethyl sulfate.yml | 79 ++++++++++ .../reference_sets/main/Dimethyl sulfide.yml | 59 +++++++ .../main/Dimethyl sulfoxide.yml | 64 ++++++++ input/reference_sets/main/Dimethylamine.yml | 64 ++++++++ .../main/Dinitrogen pentoxide.yml | 49 ++++++ .../main/Dinitrogen tetraoxide.yml | 46 +++++- .../main/Dinitrogen trioxide.yml | 39 +++++ input/reference_sets/main/Dinitrogen.yml | 24 +++ input/reference_sets/main/Dioxidanide.yml | 31 +++- input/reference_sets/main/Dioxidanyl.yml | 29 ++++ input/reference_sets/main/Dioxirane.yml | 39 +++++ input/reference_sets/main/Dioxygen.yml | 24 +++ input/reference_sets/main/Dioxymethyl.yml | 39 +++++ .../reference_sets/main/Disulfur monoxide.yml | 29 ++++ input/reference_sets/main/Disulfur.yml | 24 +++ input/reference_sets/main/Ethane.yml | 54 +++++++ .../reference_sets/main/Ethanedithioamide.yml | 66 +++++++- input/reference_sets/main/Ethanethiol.yml | 59 +++++++ input/reference_sets/main/Ethanol.yml | 59 +++++++ input/reference_sets/main/Ethenol.yml | 49 ++++++ input/reference_sets/main/Ethoxy.yml | 54 +++++++ .../main/Ethoxyacetonitrile.yml | 79 ++++++++++ input/reference_sets/main/Ethoxyethene.yml | 79 ++++++++++ input/reference_sets/main/Ethyl acetate.yml | 86 ++++++++++- input/reference_sets/main/Ethyl bromide.yml | 2 +- .../main/Ethyl methyl sulfite.yml | 89 +++++++++++ .../main/Ethyl propyl sulfide.yml | 106 ++++++++++++- input/reference_sets/main/Ethyl.yml | 49 ++++++ input/reference_sets/main/Ethylbenzene.yml | 106 ++++++++++++- .../reference_sets/main/Ethylcyclobutane.yml | 104 +++++++++++++ input/reference_sets/main/Ethylene glycol.yml | 64 ++++++++ input/reference_sets/main/Ethylene.yml | 44 ++++++ input/reference_sets/main/Ethylenediamine.yml | 74 +++++++++ input/reference_sets/main/Ethylidene.yml | 44 ++++++ input/reference_sets/main/Ethylidyne.yml | 39 +++++ input/reference_sets/main/Ethynol anion.yml | 34 +++++ input/reference_sets/main/Fluoroacetylene.yml | 34 +++++ input/reference_sets/main/Fluorobenzene.yml | 74 +++++++++ .../reference_sets/main/Fluorodioxidanyl.yml | 29 ++++ input/reference_sets/main/Fluoroethane.yml | 54 +++++++ input/reference_sets/main/Fluoroform.yml | 39 +++++ input/reference_sets/main/Fluoroformyl.yml | 31 +++- input/reference_sets/main/Fluoromethylene.yml | 29 ++++ .../reference_sets/main/Fluoromethylidyne.yml | 24 +++ input/reference_sets/main/Fluorooxidanyl.yml | 24 +++ input/reference_sets/main/Formaldehyde.yml | 34 +++++ input/reference_sets/main/Formate.yml | 34 +++++ input/reference_sets/main/Formic acid.yml | 39 +++++ input/reference_sets/main/Formyl anion.yml | 29 ++++ input/reference_sets/main/Formyl chloride.yml | 34 +++++ input/reference_sets/main/Formyl fluoride.yml | 34 +++++ input/reference_sets/main/Formyl.yml | 29 ++++ input/reference_sets/main/Formyloxidanyl.yml | 36 ++++- input/reference_sets/main/Fulminic acid.yml | 34 +++++ input/reference_sets/main/Fulvene.yml | 74 +++++++++ input/reference_sets/main/Furan.yml | 61 +++++++- input/reference_sets/main/Glyoxal.yml | 44 ++++++ input/reference_sets/main/Hydrazine.yml | 44 ++++++ .../main/Hydrazinecarbothioamide.yml | 66 +++++++- input/reference_sets/main/Hydrazino.yml | 39 +++++ input/reference_sets/main/Hydrazoic acid.yml | 34 +++++ .../reference_sets/main/Hydrogen chloride.yml | 24 +++ .../reference_sets/main/Hydrogen cyanide.yml | 31 +++- .../reference_sets/main/Hydrogen fluoride.yml | 24 +++ .../main/Hydrogen isocyanide.yml | 29 ++++ .../reference_sets/main/Hydrogen peroxide.yml | 34 +++++ .../reference_sets/main/Hydrogen sulfide.yml | 29 ++++ input/reference_sets/main/Hydroxide.yml | 24 +++ input/reference_sets/main/Hydroxyformyl.yml | 34 +++++ input/reference_sets/main/Hydroxyl.yml | 24 +++ input/reference_sets/main/Hydroxylamine.yml | 39 +++++ input/reference_sets/main/Hydroxymethyl.yml | 41 ++++- .../reference_sets/main/Hydroxymethylene.yml | 34 +++++ .../reference_sets/main/Hydroxymethylium.yml | 39 +++++ .../main/Hydroxyoxomethylium.yml | 34 +++++ .../reference_sets/main/Hypochlorous acid.yml | 31 +++- .../reference_sets/main/Hypoflorous acid.yml | 29 ++++ input/reference_sets/main/Hypofluorite.yml | 24 +++ input/reference_sets/main/Imidogen.yml | 24 +++ input/reference_sets/main/Iminomethyl.yml | 34 +++++ input/reference_sets/main/Isobutene.yml | 74 +++++++++ input/reference_sets/main/Isocyanic acid.yml | 34 +++++ .../reference_sets/main/Isofulminic acid.yml | 34 +++++ input/reference_sets/main/Isoprene.yml | 79 ++++++++++ input/reference_sets/main/Ketene.yml | 39 +++++ input/reference_sets/main/Malononitrile.yml | 49 ++++++ .../main/Metadifluorobenzene.yml | 74 +++++++++ input/reference_sets/main/Methane.yml | 39 +++++ input/reference_sets/main/Methanethiol.yml | 44 ++++++ input/reference_sets/main/Methanide.yml | 34 +++++ input/reference_sets/main/Methanimine.yml | 39 +++++ input/reference_sets/main/Methanol.yml | 44 ++++++ input/reference_sets/main/Methoxide.yml | 41 ++++- input/reference_sets/main/Methoxy.yml | 39 +++++ .../main/Methoxyacetonitrile.yml | 64 ++++++++ input/reference_sets/main/Methyl fluoride.yml | 39 +++++ input/reference_sets/main/Methyl formate.yml | 54 +++++++ .../main/Methyl hydroperoxide.yml | 49 ++++++ input/reference_sets/main/Methyl nitrate.yml | 54 +++++++ input/reference_sets/main/Methyl nitrite.yml | 49 ++++++ .../main/Methyl propyl ether.yml | 89 +++++++++++ input/reference_sets/main/Methyl.yml | 36 ++++- .../main/Methylamidogen anion.yml | 44 ++++++ input/reference_sets/main/Methylamidogen.yml | 46 +++++- input/reference_sets/main/Methylamine.yml | 49 ++++++ .../main/Methylcyclopentane.yml | 104 +++++++++++++ .../main/Methylene fluoride.yml | 39 +++++ input/reference_sets/main/Methylene.yml | 29 ++++ .../reference_sets/main/Methyleneamidogen.yml | 36 ++++- input/reference_sets/main/Methylidyne.yml | 24 +++ input/reference_sets/main/Methylium.yml | 34 +++++ .../main/Methylperoxy anion.yml | 44 ++++++ input/reference_sets/main/Methylperoxy.yml | 44 ++++++ input/reference_sets/main/Methylthiirane.yml | 64 ++++++++ input/reference_sets/main/Nitrate.yml | 34 +++++ input/reference_sets/main/Nitric acid.yml | 39 +++++ input/reference_sets/main/Nitric oxide.yml | 24 +++ input/reference_sets/main/Nitrilomethyl.yml | 24 +++ input/reference_sets/main/Nitrite.yml | 29 ++++ input/reference_sets/main/Nitrobenzene.yml | 84 ++++++++++ .../reference_sets/main/Nitrogen dioxide.yml | 31 +++- input/reference_sets/main/Nitromethane.yml | 49 ++++++ input/reference_sets/main/Nitronium.yml | 29 ++++ input/reference_sets/main/Nitrooxidanyl.yml | 34 +++++ .../reference_sets/main/Nitrosyl chloride.yml | 29 ++++ .../reference_sets/main/Nitrosyl hydride.yml | 29 ++++ input/reference_sets/main/Nitrous acid.yml | 34 +++++ input/reference_sets/main/Nitrous oxide.yml | 29 ++++ input/reference_sets/main/Nitroxyl.yml | 34 +++++ input/reference_sets/main/Nitryl chloride.yml | 34 +++++ input/reference_sets/main/Octasulfur.yml | 54 +++++++ .../main/Orthodifluorobenzene.yml | 76 ++++++++- input/reference_sets/main/Oxetane.yml | 64 ++++++++ input/reference_sets/main/Oxirane.yml | 49 ++++++ input/reference_sets/main/Oxoethenyl.yml | 34 +++++ input/reference_sets/main/Oxomethylium.yml | 29 ++++ input/reference_sets/main/Oxonium.yml | 34 +++++ .../reference_sets/main/Oxygen difluoride.yml | 29 ++++ input/reference_sets/main/Ozone.yml | 29 ++++ .../main/Peroxyhypochlorous acid.yml | 34 +++++ .../main/Peroxynitrous acid.yml | 39 +++++ input/reference_sets/main/Phenide.yml | 69 +++++++++ input/reference_sets/main/Phenol.yml | 81 +++++++++- input/reference_sets/main/Phenoxy.yml | 74 +++++++++ input/reference_sets/main/Phenyl.yml | 69 +++++++++ input/reference_sets/main/Phenylethene.yml | 94 ++++++++++++ input/reference_sets/main/Phenylium.yml | 69 +++++++++ input/reference_sets/main/Phosgene.yml | 36 ++++- input/reference_sets/main/Piperidine.yml | 99 ++++++++++++ .../reference_sets/main/Propadienylidene.yml | 39 +++++ input/reference_sets/main/Propanamide.yml | 74 +++++++++ input/reference_sets/main/Propane.yml | 69 +++++++++ input/reference_sets/main/Propene.yml | 59 +++++++ input/reference_sets/main/Propionaldehyde.yml | 64 ++++++++ input/reference_sets/main/Propyl.yml | 66 +++++++- input/reference_sets/main/Propylene oxide.yml | 64 ++++++++ input/reference_sets/main/Propyne.yml | 49 ++++++ input/reference_sets/main/Propynylidene.yml | 39 +++++ input/reference_sets/main/Pyridine.yml | 69 +++++++++ input/reference_sets/main/Pyrrolidine.yml | 84 ++++++++++ .../main/S-Ethyl thioacetate.yml | 84 ++++++++++ .../main/S-Isopropyl thioacetate.yml | 99 ++++++++++++ input/reference_sets/main/Succinic acid.yml | 84 ++++++++++ input/reference_sets/main/Succinonitrile.yml | 64 ++++++++ input/reference_sets/main/Sulfanyl.yml | 26 +++- .../main/Sulfur Hexafluoride.yml | 49 ++++++ input/reference_sets/main/Sulfur dioxide.yml | 29 ++++ input/reference_sets/main/Sulfur monoxide.yml | 24 +++ input/reference_sets/main/Sulfur trioxide.yml | 34 +++++ input/reference_sets/main/Sulfuric acid.yml | 49 ++++++ .../reference_sets/main/Sulfuryl chloride.yml | 39 +++++ .../main/Tetrachloromethane.yml | 39 +++++ .../main/Tetrafluoroethylene.yml | 44 ++++++ .../main/Tetrafluoromethane.yml | 41 ++++- .../main/Tetrahydro-2-methylthiophene.yml | 94 ++++++++++++ .../main/Tetrahydro-2H-pyran.yml | 94 ++++++++++++ .../main/Tetrahydro-2H-thiopyran.yml | 96 +++++++++++- .../main/Tetrahydro-3-methylthiophene.yml | 94 ++++++++++++ input/reference_sets/main/Tetrahydrofuran.yml | 79 ++++++++++ .../main/Tetrahydrothiophene.yml | 79 ++++++++++ .../main/Tetramethylthiourea.yml | 116 +++++++++++++- input/reference_sets/main/Thietane.yml | 64 ++++++++ input/reference_sets/main/Thiirane.yml | 49 ++++++ input/reference_sets/main/Thiophene.yml | 59 +++++++ input/reference_sets/main/Thiourea.yml | 54 +++++++ input/reference_sets/main/Toluene.yml | 91 ++++++++++- input/reference_sets/main/Trichloromethyl.yml | 34 +++++ input/reference_sets/main/Trifluoromethyl.yml | 34 +++++ input/reference_sets/main/Trimethylamine.yml | 79 ++++++++++ .../reference_sets/main/Trimethylthiirane.yml | 94 ++++++++++++ input/reference_sets/main/Trioxidane.yml | 39 +++++ input/reference_sets/main/Trioxidanyl.yml | 34 +++++ input/reference_sets/main/Vinoxide.yml | 44 ++++++ input/reference_sets/main/Vinoxy.yml | 44 ++++++ input/reference_sets/main/Vinyl anion.yml | 39 +++++ input/reference_sets/main/Vinyl chloride.yml | 44 ++++++ input/reference_sets/main/Vinyl ether.yml | 71 ++++++++- input/reference_sets/main/Vinyl fluoride.yml | 44 ++++++ input/reference_sets/main/Vinyl.yml | 41 ++++- input/reference_sets/main/Vinylidene.yml | 34 +++++ input/reference_sets/main/Water.yml | 29 ++++ .../main/cis-12-Dichloroethene.yml | 46 +++++- input/reference_sets/main/cyclohexene.yml | 94 ++++++++++++ input/reference_sets/main/iso-Butane.yml | 84 ++++++++++ input/reference_sets/main/iso-Butyl.yml | 79 ++++++++++ input/reference_sets/main/iso-Pentane.yml | 99 ++++++++++++ input/reference_sets/main/iso-Propyl.yml | 64 ++++++++ input/reference_sets/main/n-Butane.yml | 86 ++++++++++- input/reference_sets/main/n-Butyl.yml | 79 ++++++++++ input/reference_sets/main/n-Heptane.yml | 129 ++++++++++++++++ input/reference_sets/main/n-Hexane.yml | 114 ++++++++++++++ input/reference_sets/main/n-Octane.yml | 144 ++++++++++++++++++ input/reference_sets/main/n-Pentane.yml | 99 ++++++++++++ .../reference_sets/main/n-Propyl benzene.yml | 119 +++++++++++++++ input/reference_sets/main/neo-Pentane.yml | 99 ++++++++++++ input/reference_sets/main/o-Benzyne.yml | 64 ++++++++ input/reference_sets/main/sec-Butyl.yml | 79 ++++++++++ input/reference_sets/main/t-Butyl.yml | 79 ++++++++++ input/reference_sets/main/trans-2-Butene.yml | 74 +++++++++ 391 files changed, 22584 insertions(+), 59 deletions(-) diff --git a/input/reference_sets/main/(E)-Diazene.yml b/input/reference_sets/main/(E)-Diazene.yml index 4e64b0975b..d0d11324ce 100644 --- a/input/reference_sets/main/(E)-Diazene.yml +++ b/input/reference_sets/main/(E)-Diazene.yml @@ -73,6 +73,40 @@ calculated_data: - N - N - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 50.351790066219124 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.173306 + - -0.659512 + - 0.0 + - - 0.585854 + - 0.18777799999999997 + - 0.0 + - - -0.585854 + - -0.18777799999999997 + - 0.0 + - - -1.173306 + - 0.659512 + - 0.0 + isotopes: + - 1 + - 14 + - 14 + - 1 + symbols: + - H + - N + - N + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/(Methylamino)methyl.yml b/input/reference_sets/main/(Methylamino)methyl.yml index c4ba1be9e2..d1450488a1 100644 --- a/input/reference_sets/main/(Methylamino)methyl.yml +++ b/input/reference_sets/main/(Methylamino)methyl.yml @@ -129,6 +129,65 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.691220161699285 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1836589999999996 + - -0.18572599999999997 + - -0.033136 + - - -0.09358099999999998 + - 0.469927 + - 0.12128899999999997 + - - -1.248889 + - -0.255062 + - -0.086858 + - - 1.376637 + - -0.509004 + - -1.064061 + - - 1.213643 + - -1.068478 + - 0.6085849999999998 + - - 1.983178 + - 0.485065 + - 0.281338 + - - -0.11858299999999997 + - 1.412398 + - -0.230751 + - - -2.181597 + - 0.28983 + - -0.052716999999999986 + - - -1.234142 + - -1.290484 + - 0.227073 + isotopes: + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/(Methylthio)cyclopentane.yml b/input/reference_sets/main/(Methylthio)cyclopentane.yml index df0f9aa27f..c9d7aa807c 100644 --- a/input/reference_sets/main/(Methylthio)cyclopentane.yml +++ b/input/reference_sets/main/(Methylthio)cyclopentane.yml @@ -238,6 +238,115 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.735218682188744 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.594438 + - -0.5157 + - -0.006803 + - - 1.281163 + - 0.641505 + - 0.41193399999999997 + - - 0.00669 + - 0.15378099999999997 + - -0.79309 + - - -1.204398 + - 1.077401 + - -0.629769 + - - -2.039635 + - 0.460116 + - 0.508846 + - - -1.578363 + - -1.011624 + - 0.625342 + - - -0.59558 + - -1.227544 + - -0.532166 + - - 2.863719 + - -0.432311 + - -1.060441 + - - 2.319532 + - -1.5451519999999999 + - 0.221221 + - - 3.4597739999999995 + - -0.24614 + - 0.597285 + - - 0.451538 + - 0.233388 + - -1.7863669999999998 + - - -1.769344 + - 1.060933 + - -1.564771 + - - -0.923002 + - 2.113851 + - -0.441675 + - - -3.105914 + - 0.53745 + - 0.295827 + - - -1.86432 + - 0.9895099999999998 + - 1.445266 + - - -2.4110529999999994 + - -1.713627 + - 0.582199 + - - -1.071207 + - -1.170983 + - 1.5768179999999996 + - - -1.132879 + - -1.536417 + - -1.434464 + - - 0.147937 + - -1.996985 + - -0.324002 + isotopes: + - 12 + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/(Methylthio)ethane.yml b/input/reference_sets/main/(Methylthio)ethane.yml index b1113f4610..be49173d04 100644 --- a/input/reference_sets/main/(Methylthio)ethane.yml +++ b/input/reference_sets/main/(Methylthio)ethane.yml @@ -161,6 +161,80 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.486125560445197 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.816314 + - -0.554335 + - 0.25576 + - - 0.94112 + - 0.439168 + - -0.491597 + - - -0.7108839999999997 + - 0.677558 + - 0.20638899999999996 + - - -1.449594 + - -0.929625 + - -0.133776 + - - 1.9297369999999998 + - -0.262099 + - 1.3001719999999999 + - - 2.80812 + - -0.603892 + - -0.199498 + - - 1.391928 + - -1.5590119999999998 + - 0.229484 + - - 0.836632 + - 0.156069 + - -1.541507 + - - 1.391186 + - 1.43311 + - -0.472254 + - - -1.4057659999999996 + - -1.159688 + - -1.199104 + - - -0.972243 + - -1.726407 + - 0.435635 + - - -2.494552 + - -0.8674389999999998 + - 0.166938 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/(R)-(-)-2-Butanol.yml b/input/reference_sets/main/(R)-(-)-2-Butanol.yml index 31cc42f8d3..2a0d7e3364 100644 --- a/input/reference_sets/main/(R)-(-)-2-Butanol.yml +++ b/input/reference_sets/main/(R)-(-)-2-Butanol.yml @@ -194,6 +194,95 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -68.66847514429995 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.7793419999999995 + - 0.680455 + - -0.001445 + - - -0.47724 + - -0.03823399999999999 + - -0.31808699999999995 + - - -0.478965 + - -1.355634 + - 0.21483199999999994 + - - 0.730157 + - 0.677598 + - 0.264561 + - - 2.056329 + - 0.032229 + - -0.111712 + - - -1.9161239999999997 + - 0.7538799999999999 + - 1.07929 + - - -2.634807 + - 0.143756 + - -0.419461 + - - -1.780515 + - 1.6873759999999998 + - -0.4233079999999999 + - - -0.35435 + - -0.088923 + - -1.4104009999999996 + - - -1.2279089999999997 + - -1.831966 + - -0.145444 + - - 0.618111 + - 0.699327 + - 1.352852 + - - 0.708557 + - 1.715685 + - -0.078458 + - - 2.193559 + - 0.025338999999999993 + - -1.1958589999999998 + - - 2.894025 + - 0.576264 + - 0.327251 + - - 2.096928 + - -0.999008 + - 0.23810499999999996 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/(Z)-2-Pentene.yml b/input/reference_sets/main/(Z)-2-Pentene.yml index ee1a9ea5eb..2d68b409de 100644 --- a/input/reference_sets/main/(Z)-2-Pentene.yml +++ b/input/reference_sets/main/(Z)-2-Pentene.yml @@ -194,6 +194,95 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.874143106444112 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.039531 + - -0.687298 + - 0.0687 + - - 1.29347 + - 0.607188 + - 0.155111 + - - 0.014369999999999999 + - 0.8296649999999999 + - -0.12493699999999999 + - - -1.015251 + - -0.157473 + - -0.584272 + - - -2.157668 + - -0.305605 + - 0.420955 + - - 2.484245 + - -0.93698 + - 1.03544 + - - 1.409333 + - -1.5214559999999997 + - -0.23598799999999995 + - - 2.863053 + - -0.608945 + - -0.64603 + - - 1.8852749999999998 + - 1.455792 + - 0.48717599999999994 + - - -0.35591 + - 1.844056 + - 0.005346 + - - -1.426159 + - 0.183318 + - -1.540108 + - - -0.565971 + - -1.133142 + - -0.773899 + - - -2.635451 + - 0.657278 + - 0.614581 + - - -2.92184 + - -0.990747 + - 0.050037 + - - -1.7875019999999995 + - -0.6894619999999999 + - 1.3732289999999996 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/1-(Methylthio)butane.yml b/input/reference_sets/main/1-(Methylthio)butane.yml index c94003802a..6b264504d5 100644 --- a/input/reference_sets/main/1-(Methylthio)butane.yml +++ b/input/reference_sets/main/1-(Methylthio)butane.yml @@ -227,6 +227,110 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.041554036619814 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.018975999999999 + - -0.61013 + - 0.14888999999999994 + - - 1.7272929999999995 + - 0.135267 + - 0.455672 + - - 0.850352 + - 0.318241 + - -0.775911 + - - -0.45111 + - 1.069539 + - -0.517306 + - - -1.62109 + - 0.270603 + - 0.611041 + - - -2.09601 + - -1.161227 + - -0.37280999999999986 + - - 3.632194 + - -0.7268839999999999 + - 1.043668 + - - 3.614835999999999 + - -0.078937 + - -0.597314 + - - 2.810925999999999 + - -1.6081619999999999 + - -0.2443 + - - 1.9606919999999999 + - 1.118594 + - 0.876907 + - - 1.162225 + - -0.399436 + - 1.222674 + - - 1.408911 + - 0.872589 + - -1.53828 + - - 0.631341 + - -0.658601 + - -1.218594 + - - -0.241004 + - 2.03666 + - -0.054583 + - - -0.969759 + - 1.269791 + - -1.457481 + - - -2.481059 + - -0.853698 + - -1.345944 + - - -1.267156 + - -1.8554829999999995 + - -0.508178 + - - -2.889381 + - -1.671146 + - 0.17196 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/1-Butanethiol.yml b/input/reference_sets/main/1-Butanethiol.yml index 184d610d30..1f1cb94e22 100644 --- a/input/reference_sets/main/1-Butanethiol.yml +++ b/input/reference_sets/main/1-Butanethiol.yml @@ -194,6 +194,95 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.711077636191344 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.3498449999999997 + - -0.194405 + - 0.08516099999999999 + - - 0.751365 + - 0.655839 + - -0.050932999999999985 + - - -0.460039 + - -0.260224 + - 0.025499 + - - -1.776719 + - 0.507512 + - -0.037618 + - - -2.992809 + - -0.406582 + - 0.031178 + - - 2.228384 + - -0.941506 + - -1.020221 + - - 0.737187 + - 1.2459149999999999 + - -0.9683349999999997 + - - 0.747028 + - 1.361823 + - 0.78221 + - - -0.420146 + - -0.981748 + - -0.7970749999999999 + - - -0.41254899999999994 + - -0.843417 + - 0.949164 + - - -1.810742 + - 1.094261 + - -0.9609219999999998 + - - -1.812995 + - 1.228621 + - 0.784952 + - - -2.9973149999999995 + - -0.98245 + - 0.959284 + - - -2.996204 + - -1.116726 + - -0.798839 + - - -3.921932 + - 0.163445 + - -0.013157 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/1-Butene.yml b/input/reference_sets/main/1-Butene.yml index ae4de070fb..433cbe477e 100644 --- a/input/reference_sets/main/1-Butene.yml +++ b/input/reference_sets/main/1-Butene.yml @@ -161,6 +161,80 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.808466522544836 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.441981 + - -0.573096 + - -1.4e-05 + - - 0.638948 + - 0.7180589999999999 + - -4.0999999999999994e-05 + - - -0.852009 + - 0.556467 + - -1.0e-06 + - - -1.521841 + - -0.585989 + - 5.4e-05 + - - 1.221175 + - -1.176836 + - -0.8824219999999999 + - - 2.51135 + - -0.3593309999999999 + - -4.6e-05 + - - 1.221215 + - -1.176775 + - 0.882446 + - - 0.915695 + - 1.324459 + - -0.8694549999999999 + - - 0.915734 + - 1.32452 + - 0.869319 + - - -1.4144409999999998 + - 1.4868319999999995 + - -2.1e-05 + - - -2.604384 + - -0.598929 + - 8.0e-05 + - - -1.023014 + - -1.547938 + - 7.7e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/1-Butyne.yml b/input/reference_sets/main/1-Butyne.yml index b1586a713c..f9d6661dea 100644 --- a/input/reference_sets/main/1-Butyne.yml +++ b/input/reference_sets/main/1-Butyne.yml @@ -139,6 +139,70 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 42.3739703255306 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.574409 + - -0.488009 + - -2.0e-06 + - - 0.54707 + - 0.6454859999999999 + - -4.7e-05 + - - -0.829605 + - 0.161063 + - -1.0e-06 + - - -1.9514 + - -0.258547 + - 3.6999999999999985e-05 + - - 1.4556779999999998 + - -1.117199 + - 0.882265 + - - 1.45565 + - -1.117293 + - -0.882199 + - - 2.586181 + - -0.080879 + - -4.0e-05 + - - 0.695145 + - 1.282748 + - 0.875418 + - - 0.695118 + - 1.282656 + - -0.875583 + - - -2.949351 + - -0.625575 + - 7.1e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/1-Hydroxyethyl.yml b/input/reference_sets/main/1-Hydroxyethyl.yml index f2690b82c1..d902d5ac88 100644 --- a/input/reference_sets/main/1-Hydroxyethyl.yml +++ b/input/reference_sets/main/1-Hydroxyethyl.yml @@ -118,6 +118,60 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.279793981343808 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.223638 + - -0.162257 + - -0.008718 + - - -0.093218 + - 0.502893 + - 0.095512 + - - -1.165061 + - -0.337409 + - -0.012163 + - - 1.3943709999999996 + - -0.591275 + - -1.00632 + - - 1.303518 + - -0.980744 + - 0.711407 + - - 2.023561 + - 0.551175 + - 0.19023 + - - -0.234699 + - 1.522731 + - -0.251006 + - - -1.976317 + - 0.170983 + - 0.017292 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml b/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml index 76675b97a0..0daa4e446a 100644 --- a/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml +++ b/input/reference_sets/main/1-Methyl-1H-Pyrrole.yml @@ -172,6 +172,85 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 23.793798473153856 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.061447 + - -5.0e-06 + - 0.024001 + - - -0.620296 + - -1.7e-05 + - -0.034982 + - - 0.172195 + - -1.110943 + - -0.012478999999999999 + - - 1.481707 + - -0.708114 + - 0.014243 + - - 1.481709 + - 0.70809 + - 0.014008 + - - 0.17219799999999996 + - 1.110914 + - -0.012847999999999998 + - - -2.419085 + - 0.000205 + - 1.056103 + - - -2.448182 + - 0.883183 + - -0.482868 + - - -2.44818 + - -0.8834 + - -0.482507 + - - -0.261748 + - -2.097405 + - -0.021268 + - - 2.3415889999999995 + - -1.3573099999999998 + - 0.021449 + - - 2.341592 + - 1.3572869999999995 + - 0.020999 + - - -0.261742 + - 2.097374 + - -0.021965 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/1-Methylcyclopentene.yml b/input/reference_sets/main/1-Methylcyclopentene.yml index 458e2f5903..67be9829f7 100644 --- a/input/reference_sets/main/1-Methylcyclopentene.yml +++ b/input/reference_sets/main/1-Methylcyclopentene.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.748558074196267 + value: 0.7485580741962667 class: ThermoData xyz_dict: coords: @@ -205,6 +205,100 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.6736888069892142 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.242516 + - 0.029628999999999996 + - 0.035901 + - - 0.752666 + - 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b/input/reference_sets/main/1-Methylethenyl.yml index f8f320fd98..7c33d0d35d 100644 --- a/input/reference_sets/main/1-Methylethenyl.yml +++ b/input/reference_sets/main/1-Methylethenyl.yml @@ -118,6 +118,60 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 59.39341328917533 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.26628 + - -0.07764399999999999 + - 5.7e-05 + - - -0.125656 + - 0.381422 + - 0.00019 + - - -1.336632 + - -0.100908 + - -2.9e-05 + - - 1.79898 + - 0.284378 + - 0.881719 + - - 1.313752 + - -1.1746159999999999 + - -0.000367 + - - 1.7990359999999996 + - 0.285061 + - -0.881291 + - - -1.517569 + - -1.178336 + - -0.00044399999999999995 + - - -2.214858 + - 0.536499 + - 0.000187 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/1-Pentanethiol.yml b/input/reference_sets/main/1-Pentanethiol.yml index 13cdea6000..313fd9c751 100644 --- a/input/reference_sets/main/1-Pentanethiol.yml +++ b/input/reference_sets/main/1-Pentanethiol.yml @@ -227,6 +227,110 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.002700715999843 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.703448999999999 + - -0.149617 + - -0.014612 + - - 2.359977 + - 0.564809 + - 0.041397 + - - 1.175346 + - -0.391703 + - -0.026106 + - - -0.172061 + - 0.319704 + - 0.031391 + - - -1.342918 + - -0.647798 + - -0.044403 + - - -2.9766819999999994 + - 0.133972 + - 0.083246 + - - 4.533263 + - 0.556933 + - 0.036147 + - - 3.8096669999999992 + - -0.849753 + - 0.817279 + - - 3.805962 + - -0.719297 + - -0.941172 + - - 2.290374 + - 1.281125 + - -0.783171 + - - 2.294491 + - 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H298: + class: ScalarQuantity + units: kcal/mol + value: -70.11811227243732 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.935409 + - -0.504152 + - -0.108444 + - - 1.781241 + - 0.413954 + - 0.270739 + - - 0.432865 + - -0.091226 + - -0.227243 + - - -0.722888 + - 0.8289939999999999 + - 0.144574 + - - -2.072481 + - 0.33037199999999994 + - -0.328721 + - - -2.366149 + - -0.886053 + - 0.335534 + - - 3.888573 + - -0.12304599999999999 + - 0.261836 + - - 3.014855 + - -0.6053439999999999 + - -1.19348 + - - 2.790898 + - -1.504349 + - 0.306415 + - - 1.742983 + - 0.523236 + - 1.3591849999999999 + - - 1.9636969999999998 + - 1.4165329999999998 + - -0.130016 + - - 0.468653 + - -0.202515 + - -1.3173419999999996 + - - 0.242448 + - -1.088092 + - 0.178287 + - - -0.557073 + - 1.822748 + - -0.283859 + - - -0.76118 + - 0.955611 + - 1.230895 + - - -2.048405 + - 0.180485 + - -1.416895 + - - -2.840797 + - 1.082799 + - -0.111001 + - - -3.195809 + - -1.228629 + - 0.0036939999999999994 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/1-Propanethiol.yml b/input/reference_sets/main/1-Propanethiol.yml index f63c2b97cf..f049375c65 100644 --- a/input/reference_sets/main/1-Propanethiol.yml +++ b/input/reference_sets/main/1-Propanethiol.yml @@ -161,6 +161,80 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.49336067937923 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.406323 + - -0.074195 + - -0.010527 + - - 1.000239 + - 0.508128 + - 0.072291 + - - -0.070447 + - -0.562821 + - -0.075031 + - - -1.773688 + - 0.04653 + - 0.077502 + - - 3.160648 + - 0.706807 + - 0.09324999999999999 + - - 2.5749 + - -0.808276 + - 0.7806249999999999 + - - 2.572014 + - -0.573285 + - -0.967974 + - - 0.8650709999999999 + - 1.260013 + - -0.710307 + - - 0.859827 + - 1.024297 + - 1.024531 + - - 0.025231999999999994 + - -1.306519 + - 0.719039 + - - 0.037027 + - -1.09334 + - -1.022307 + - - -1.749522 + - 0.858535 + - -0.987709 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/1-Propanol.yml b/input/reference_sets/main/1-Propanol.yml index 088b3b7974..4131772ce6 100644 --- a/input/reference_sets/main/1-Propanol.yml +++ b/input/reference_sets/main/1-Propanol.yml @@ -161,6 +161,80 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -59.60207296007811 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.535757 + - -0.517186 + - -0.127889 + - - 0.631672 + - 0.635101 + - 0.289385 + - - -0.764425 + - 0.539616 + - -0.291856 + - - -1.389896 + - -0.62411 + - 0.21886099999999997 + - - 1.6538169999999999 + - -0.546611 + - -1.2140359999999997 + - - 2.528326 + - -0.416435 + - 0.313632 + - - 1.116478 + - -1.471758 + - 0.189787 + - - 1.065243 + - 1.587565 + - -0.028341 + - - 0.549805 + - 0.671816 + - 1.378981 + - - -0.703554 + - 0.49628 + - -1.388167 + - - -1.338465 + - 1.4351969999999998 + - -0.022739 + - - -2.251304 + - -0.717814 + - -0.18726 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/1-Propenyl.yml b/input/reference_sets/main/1-Propenyl.yml index c39eb02833..960a4afa63 100644 --- a/input/reference_sets/main/1-Propenyl.yml +++ b/input/reference_sets/main/1-Propenyl.yml @@ -118,6 +118,60 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 63.82395842908055 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.188475 + - -0.153315 + - 0.0 + - - -0.212866 + - 0.385503 + - -1.0e-06 + - - -1.3075619999999997 + - -0.32193 + - 1.0e-06 + - - 1.73243 + - 0.198383 + - 0.879598 + - - 1.732429 + - 0.198378 + - -0.8796009999999999 + - - 1.192973 + - -1.242199 + - 2.9999999999999992e-06 + - - -0.305555 + - 1.476032 + - -2.9999999999999992e-06 + - - -2.371241 + - -0.139641 + - 2.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/1-Propynyl anion.yml b/input/reference_sets/main/1-Propynyl anion.yml index ab39d1faef..2665a5acbc 100644 --- a/input/reference_sets/main/1-Propynyl anion.yml +++ b/input/reference_sets/main/1-Propynyl anion.yml @@ -95,6 +95,50 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 66.88489294776235 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.131312 + - -7.399999999999997e-05 + - 0.000273 + - - 0.335714 + - 6.5e-05 + - -8.199999999999999e-05 + - - 1.5703889999999998 + - 8.4e-05 + - -0.000253 + - - -1.550196 + - -0.143307 + - 1.006021 + - - -1.550707 + - 0.9423649999999999 + - -0.378449 + - - -1.550542 + - -0.799464 + - -0.626421 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/1-Propynyl.yml b/input/reference_sets/main/1-Propynyl.yml index ed16d155c7..9ad650d068 100644 --- a/input/reference_sets/main/1-Propynyl.yml +++ b/input/reference_sets/main/1-Propynyl.yml @@ -96,6 +96,50 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 127.40440600446493 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.128175 + - -0.030835 + - -0.000128 + - - -0.31193 + - 0.131217 + - -0.001845 + - - -1.549124 + - -0.06391 + - 0.001144 + - - 1.575094 + - 0.42134 + - 0.886499 + - - 1.36529 + - -1.098885 + - 0.014107999999999999 + - - 1.574536 + - 0.3974259999999999 + - -0.898826 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/11-Dichloroethane.yml b/input/reference_sets/main/11-Dichloroethane.yml index 287f75a489..57f9f89aa3 100644 --- a/input/reference_sets/main/11-Dichloroethane.yml +++ b/input/reference_sets/main/11-Dichloroethane.yml @@ -117,6 +117,60 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -31.967524299736958 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1999999999999997e-05 + - 1.7288929999999998 + - -0.145218 + - - -7.0e-06 + - 0.333306 + - 0.427167 + - - 1.464087 + - -0.559628 + - -0.066295 + - - -1.464008 + - -0.55967 + - -0.066494 + - - -0.888225 + - 2.262225 + - 0.194073 + - - 0.888188 + - 2.26225 + - 0.19419299999999998 + - - 8.6e-05 + - 1.6947659999999996 + - -1.233835 + - - -8.1e-05 + - 0.331312 + - 1.512247 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/11-Dichloroethene.yml b/input/reference_sets/main/11-Dichloroethene.yml index e0b1637b42..25daa8e92c 100644 --- a/input/reference_sets/main/11-Dichloroethene.yml +++ b/input/reference_sets/main/11-Dichloroethene.yml @@ -95,6 +95,50 @@ calculated_data: - Cl - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.3389879070141353 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -9.0e-06 + - -1.739338 + - 0.0 + - - -2.0e-06 + - -0.42020699999999994 + - 0.0 + - - -1.448518 + - 0.515716 + - 0.0 + - - 1.448523 + - 0.515702 + - 0.0 + - - 0.931947 + - -2.285589 + - 0.0 + - - -0.93197 + - -2.28558 + - 0.0 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/11-Difluoroethane.yml b/input/reference_sets/main/11-Difluoroethane.yml index ba20167c06..265619e3f9 100644 --- a/input/reference_sets/main/11-Difluoroethane.yml +++ b/input/reference_sets/main/11-Difluoroethane.yml @@ -117,6 +117,60 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -120.36116275161748 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.367828 + - 1.0e-06 + - 0.092095 + - - 0.065762 + - 5.9999999999999985e-06 + - -0.354044 + - - 0.713045 + - -1.094826 + - 0.132627 + - - 0.713107 + - 1.094703 + - 0.132847 + - - -1.4101939999999995 + - -0.00010699999999999997 + - 1.1810299999999998 + - - -1.871873 + - -0.887368 + - -0.289264 + - - -1.871824 + - 0.887475 + - -0.289086 + - - 0.192161 + - 0.00011099999999999999 + - -1.440291 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - F + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/11-Difluoroethene.yml b/input/reference_sets/main/11-Difluoroethene.yml index 3191d47f0a..e2309815c7 100644 --- a/input/reference_sets/main/11-Difluoroethene.yml +++ b/input/reference_sets/main/11-Difluoroethene.yml @@ -95,6 +95,50 @@ calculated_data: - F - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -84.8837040109388 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.377898 + - - 0.0 + - 0.0 + - 0.064309 + - - 1.073917 + - 0.0 + - -0.6926349999999999 + - - -1.073917 + - 0.0 + - -0.6926349999999999 + - - 0.936064 + - 0.0 + - 1.912091 + - - -0.936064 + - 0.0 + - 1.912091 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 1 + - 1 + symbols: + - C + - C + - F + - F + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/11-Dimethoxyethane.yml b/input/reference_sets/main/11-Dimethoxyethane.yml index dab10c1b01..eca6f9abea 100644 --- a/input/reference_sets/main/11-Dimethoxyethane.yml +++ b/input/reference_sets/main/11-Dimethoxyethane.yml @@ -205,6 +205,100 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -91.53672061305929 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.544335 + - 1.7956319999999995 + - 0.00735 + - - 0.007341 + - 0.399979 + - 0.23370099999999994 + - - -1.3110669999999998 + - 0.377601 + - -0.18448 + - - -1.987899 + - -0.82384 + - 0.10373099999999999 + - - 0.728269 + - -0.564744 + - -0.501658 + - - 1.8781899999999998 + - -1.046085 + - 0.139579 + - - -0.022994 + - 2.517305 + - 0.59456 + - - 0.456914 + - 2.045233 + - -1.049916 + - - 1.592726 + - 1.854207 + - 0.301427 + - - 0.065442 + - 0.125426 + - 1.3041959999999997 + - - -3.025738 + - -0.681695 + - -0.191781 + - - -1.949674 + - -1.047621 + - 1.177812 + - - -1.563747 + - -1.664749 + - -0.449567 + - - 2.29566 + - -1.8282249999999998 + - -0.492455 + - - 2.637143 + - -0.265649 + - 0.273773 + - - 1.641753 + - -1.473049 + - 1.123162 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/111-Trichloroethane.yml b/input/reference_sets/main/111-Trichloroethane.yml index 6f445355ae..31d62bbfff 100644 --- a/input/reference_sets/main/111-Trichloroethane.yml +++ b/input/reference_sets/main/111-Trichloroethane.yml @@ -117,6 +117,60 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -32.825191139543016 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.002173 + - 0.003042 + - 1.76161 + - - -0.000292 + - 0.000462 + - 0.248751 + - - -0.959001 + - 1.370226 + - -0.368727 + - - 1.6672379999999998 + - 0.144931 + - -0.363342 + - - -0.706917 + - -1.5167199999999998 + - -0.3636 + - - -1.025769 + - -0.08539 + - 2.122266 + - - 0.431814 + - 0.934275 + - 2.122312 + - - 0.586103 + - -0.83788 + - 2.125519 + isotopes: + - 12 + - 12 + - 35 + - 35 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - Cl + - Cl + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/12-Butadiene.yml b/input/reference_sets/main/12-Butadiene.yml index 939a64c227..e9c8e89a96 100644 --- a/input/reference_sets/main/12-Butadiene.yml +++ b/input/reference_sets/main/12-Butadiene.yml @@ -139,6 +139,70 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 38.89492198621761 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.929256 + - -0.213862 + - -0.000198 + - - 0.688713 + - 0.175348 + - 9.5e-05 + - - -0.553513 + - 0.558803 + - 0.000383 + - - -1.735341 + - -0.368317 + - 2.9999999999999992e-06 + - - 2.465061 + - -0.380076 + - -0.927745 + - - 2.465206 + - -0.381017 + - 0.927095 + - - -0.756244 + - 1.626423 + - 0.0009379999999999998 + - - -1.418325 + - -1.410256 + - -0.000556 + - - -2.359195 + - -0.196476 + - 0.88012 + - - -2.359332 + - -0.195572 + - -0.87984 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/12-Butanediamine.yml b/input/reference_sets/main/12-Butanediamine.yml index f588edf3d9..c1ce8bffc7 100644 --- a/input/reference_sets/main/12-Butanediamine.yml +++ b/input/reference_sets/main/12-Butanediamine.yml @@ -227,6 +227,110 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.074175534187425 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.53019 + - 0.090898 + - -0.251314 + - - 1.2307349999999997 + - 0.7014 + - 0.255198 + - - -0.027777 + - -0.033069 + - -0.215297 + - - -0.104653 + - -1.435721 + - 0.186211 + - - -1.29313 + - 0.677841 + - 0.275317 + - - -2.546781 + - 0.132114 + - -0.212582 + - - 2.666551 + - -0.92665 + - 0.120628 + - - 3.393245 + - 0.67412 + - 0.072438 + - - 2.544957 + - 0.052739 + - -1.343575 + - - 1.168944 + - 1.744261 + - -0.070702 + - - 1.234457 + - 0.72179 + - 1.3513199999999999 + - - -0.044129999999999996 + - -0.022251 + - -1.312103 + - - 0.058545 + - -1.5262299999999998 + - 1.182518 + - - 0.5904479999999999 + - -1.9970109999999996 + - -0.285048 + - - -1.241464 + - 1.7360689999999996 + - 0.007615 + - - -1.303541 + - 0.638863 + - 1.371437 + - - -2.520464 + - -0.8751929999999999 + - -0.10237 + - - -2.6396729999999997 + - 0.309922 + - -1.204661 + isotopes: + - 12 + - 12 + - 12 + - 14 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - N + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/12-Diaminopropane.yml b/input/reference_sets/main/12-Diaminopropane.yml index ea9bca95ab..0ce14c3031 100644 --- a/input/reference_sets/main/12-Diaminopropane.yml +++ b/input/reference_sets/main/12-Diaminopropane.yml @@ -194,6 +194,95 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.148738131265153 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.757883 + - -0.71241 + - 0.00517 + - - -0.475385 + - 0.036184 + - -0.319374 + - - -0.529617 + - 1.382461 + - 0.23174 + - - 0.738708 + - -0.672573 + - 0.267772 + - - 1.967689 + - 0.020236 + - -0.105294 + - - -1.8917519999999997 + - -0.77692 + - 1.086871 + - - -1.7408279999999998 + - -1.722068 + - -0.410832 + - - -2.6247479999999994 + - -0.193816 + - -0.409291 + - - -0.348881 + - 0.038903 + - -1.416324 + - - -1.209622 + - 1.9495439999999997 + - -0.255901 + - - 0.3799999999999999 + - 1.815969 + - 0.127515 + - - 0.650481 + - -0.644933 + - 1.3568459999999998 + - - 0.719955 + - -1.7265159999999997 + - -0.041521 + - - 2.203184 + - -0.162393 + - -1.071828 + - - 2.747103 + - -0.285115 + - 0.45905899999999994 + isotopes: + - 12 + - 12 + - 14 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - N + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/12-Dichloroethane.yml b/input/reference_sets/main/12-Dichloroethane.yml index dbc789fbfc..fe190173a2 100644 --- a/input/reference_sets/main/12-Dichloroethane.yml +++ b/input/reference_sets/main/12-Dichloroethane.yml @@ -117,6 +117,60 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -32.395219961021496 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.490051 + - -0.575271 + - 5.1e-05 + - - -2.160157 + - 0.066467 + - 5.2e-05 + - - 0.490051 + - 0.575271 + - 5.1e-05 + - - 2.160157 + - -0.066467 + - 5.2e-05 + - - -0.377002 + - -1.191599 + - 0.888215 + - - -0.377002 + - -1.191599 + - -0.8881129999999998 + - - 0.377002 + - 1.191599 + - -0.8881129999999998 + - - 0.377002 + - 1.191599 + - 0.888215 + isotopes: + - 12 + - 35 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - Cl + - C + - Cl + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/12-Difluoroacetylene.yml b/input/reference_sets/main/12-Difluoroacetylene.yml index 27fc607043..83b974c2fd 100644 --- a/input/reference_sets/main/12-Difluoroacetylene.yml +++ b/input/reference_sets/main/12-Difluoroacetylene.yml @@ -73,6 +73,40 @@ calculated_data: - C - C - F + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.23252755863072633 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 4.0e-06 + - -0.003351 + - 1.869051 + - - -4.0e-06 + - 0.003359 + - 0.590805 + - - -4.0e-06 + - 0.003356 + - -0.590805 + - - 4.0e-06 + - -0.0033649999999999995 + - -1.869051 + isotopes: + - 19 + - 12 + - 12 + - 19 + symbols: + - F + - C + - C + - F charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/12-Difluoroethane.yml b/input/reference_sets/main/12-Difluoroethane.yml index d9a712226f..514fcaaf04 100644 --- a/input/reference_sets/main/12-Difluoroethane.yml +++ b/input/reference_sets/main/12-Difluoroethane.yml @@ -117,6 +117,60 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -107.38368736092656 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.682636 + - -0.31310299999999996 + - 0.505131 + - - 1.443278 + - 0.164103 + - -0.542489 + - - -0.682636 + - 0.31310299999999996 + - 0.505131 + - - -1.443278 + - -0.164103 + - -0.542489 + - - 0.60701 + - -1.3983629999999998 + - 0.404624 + - - 1.194848 + - -0.067054 + - 1.440025 + - - -0.60701 + - 1.3983629999999998 + - 0.404624 + - - -1.194848 + - 0.067054 + - 1.440025 + isotopes: + - 12 + - 19 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - F + - C + - F + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/12-Dimethoxyethane.yml b/input/reference_sets/main/12-Dimethoxyethane.yml index 4fa5b87063..5587558e1b 100644 --- a/input/reference_sets/main/12-Dimethoxyethane.yml +++ b/input/reference_sets/main/12-Dimethoxyethane.yml @@ -205,6 +205,100 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -82.0941275002968 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.962329 + - -0.116851 + - 0.00027 + - - 1.711482 + - 0.513805 + - 0.000228 + - - 0.644292 + - -0.39614 + - 0.000286 + - - -0.6443089999999999 + - 0.39612 + - 0.00023599999999999996 + - - -1.7114979999999997 + - -0.513824 + - 0.000295 + - - -2.9623459999999997 + - 0.11682999999999998 + - 0.000258 + - - 3.094897 + - -0.7456629999999999 + - -0.890054 + - - 3.094898 + - -0.745541 + - 0.890681 + - - 3.7233859999999996 + - 0.662078 + - 0.000216 + - - 0.68011 + - -1.043584 + - 0.887435 + - - 0.68011 + - -1.043698 + - -0.886779 + - - -0.680127 + - 1.043565 + - -0.8869119999999998 + - - -0.6801259999999998 + - 1.043678 + - 0.8873019999999999 + - - -3.723402 + - -0.662099 + - 0.0003089999999999999 + - - -3.094912999999999 + - 0.7456379999999999 + - 0.890586 + - - -3.0949159999999996 + - 0.745526 + - -0.890149 + isotopes: + - 12 + - 16 + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/12-Ethanedithiol.yml b/input/reference_sets/main/12-Ethanedithiol.yml index add9085b0d..af9902f682 100644 --- a/input/reference_sets/main/12-Ethanedithiol.yml +++ b/input/reference_sets/main/12-Ethanedithiol.yml @@ -139,6 +139,70 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.328030461526217 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.7774929999999998 + - -0.431364 + - 0.098059 + - - 0.674741 + - 0.936433 + - -0.351622 + - - -0.674703 + - 0.9363509999999999 + - 0.3515039999999999 + - - -1.77733 + - -0.431521 + - -0.098256 + - - 1.136388 + - -1.384254 + - -0.591114 + - - 1.22351 + - 1.837954 + - -0.071008 + - - 0.5477 + - 0.951466 + - -1.4334029999999998 + - - -0.547663 + - 0.951333 + - 1.433286 + - - -1.2235539999999998 + - 1.837838 + - 0.070942 + - - -1.136137 + - -1.3843919999999998 + - 0.590861 + isotopes: + - 32 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - S + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/12-Propadienyl anion.yml b/input/reference_sets/main/12-Propadienyl anion.yml index b6d17f0e9f..cfe04b1dd7 100644 --- a/input/reference_sets/main/12-Propadienyl anion.yml +++ b/input/reference_sets/main/12-Propadienyl anion.yml @@ -96,6 +96,50 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 66.23200548872312 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.233188 + - 0.022307 + - 0.0 + - - 0.11393 + - -0.001773 + - 0.0 + - - 1.379543 + - -0.145339 + - 0.0 + - - -1.8012939999999995 + - 0.023365 + - -0.925895 + - - -1.8012939999999995 + - 0.023365 + - 0.925895 + - - 2.022147 + - 0.7374789999999999 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/13-Benzodithiole-2-thione.yml b/input/reference_sets/main/13-Benzodithiole-2-thione.yml index 45b6639688..e54452744a 100644 --- a/input/reference_sets/main/13-Benzodithiole-2-thione.yml +++ b/input/reference_sets/main/13-Benzodithiole-2-thione.yml @@ -183,6 +183,90 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 60.04301572250461 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.308186 + - -2.0e-05 + - 4.0e-06 + - - 1.679227 + - -1.1999999999999997e-05 + - 2.0e-06 + - - 0.722774 + - 1.4511919999999998 + - 1.0e-06 + - - -0.849474 + - 0.696844 + - -1.0e-06 + - - -2.049116 + - 1.397892 + - -2.9999999999999992e-06 + - - -3.240436 + - 0.6954759999999998 + - -5.0e-06 + - - -3.240444 + - -0.695443 + - -5.0e-06 + - - -2.049132 + - -1.397872 + - -4.0e-06 + - - -0.849482 + - -0.696838 + - -2.0e-06 + - - 0.722757 + - -1.4512039999999995 + - 0.0 + - - -2.048908 + - 2.4802349999999995 + - -2.0e-06 + - - -4.177937 + - 1.235511 + - -5.9999999999999985e-06 + - - -4.177951 + - -1.2354659999999997 + - -7.0e-06 + - - -2.048937 + - -2.4802149999999994 + - -4.0e-06 + isotopes: + - 32 + - 12 + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - S + - C + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/13-Butadiene.yml b/input/reference_sets/main/13-Butadiene.yml index 7041655735..2097975be6 100644 --- a/input/reference_sets/main/13-Butadiene.yml +++ b/input/reference_sets/main/13-Butadiene.yml @@ -139,6 +139,70 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.74768309247987 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8350169999999995 + - -0.112366 + - 0.0 + - - 0.608829 + - 0.399888 + - 0.0 + - - -0.6088309999999998 + - -0.39989999999999987 + - 0.0 + - - -1.835018 + - 0.11235299999999997 + - 0.0 + - - 2.713565 + - 0.519337 + - 0.0 + - - 1.997741 + - -1.184552 + - 0.0 + - - 0.47797299999999987 + - 1.4786369999999998 + - 0.0 + - - -0.477974 + - -1.47865 + - 0.0 + - - -2.7135659999999997 + - -0.51935 + - 0.0 + - - -1.9977429999999998 + - 1.184539 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/13-Butadiyne.yml b/input/reference_sets/main/13-Butadiyne.yml index 6c94d51fb3..d964427aae 100644 --- a/input/reference_sets/main/13-Butadiyne.yml +++ b/input/reference_sets/main/13-Butadiyne.yml @@ -95,6 +95,50 @@ calculated_data: - C - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 115.47155163889167 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.886172 + - - 0.0 + - 0.0 + - 0.6862739999999999 + - - 0.0 + - 0.0 + - -0.6862739999999999 + - - 0.0 + - 0.0 + - -1.886172 + - - 0.0 + - 0.0 + - 2.9498759999999997 + - - 0.0 + - 0.0 + - -2.9498759999999997 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/13-Dithiane-2-thione.yml b/input/reference_sets/main/13-Dithiane-2-thione.yml index db63eaade3..76e53fc2f6 100644 --- a/input/reference_sets/main/13-Dithiane-2-thione.yml +++ b/input/reference_sets/main/13-Dithiane-2-thione.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 25.667519261188794 + value: 25.667519261188787 class: ThermoData xyz_dict: coords: @@ -139,6 +139,70 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.215691324473823 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.303132 + - 4.7e-05 + - -2.1e-05 + - - 0.678586 + - 1.4e-05 + - -5.0e-06 + - - -0.274888 + - 1.458778 + - 0.06328 + - - -1.874544 + - 0.6952009999999998 + - -0.30413099999999993 + - - -1.874509 + - -0.6952779999999998 + - 0.304175 + - - -0.27483 + - -1.45879 + - -0.063271 + - - -2.657473 + - 1.3188989999999998 + - 0.126878 + - - -2.00669 + - 0.653644 + - -1.385495 + - - -2.6574209999999994 + - -1.319008 + - -0.126817 + - - -2.006634 + - -0.653727 + - 1.385542 + isotopes: + - 32 + - 12 + - 32 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - S + - C + - C + - S + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/13-Propanedithiol.yml b/input/reference_sets/main/13-Propanedithiol.yml index 239bb6f392..b9b457b647 100644 --- a/input/reference_sets/main/13-Propanedithiol.yml +++ b/input/reference_sets/main/13-Propanedithiol.yml @@ -172,6 +172,85 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.787586842727144 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.989256 + - -0.639763 + - 0.198507 + - - -1.014016 + - 0.513917 + - -0.8126079999999998 + - - -0.002302 + - 1.35627 + - -0.048279 + - - 1.014217 + - 0.574954 + - 0.7740909999999999 + - - 2.065938 + - -0.561174 + - -0.178851 + - - -2.548783 + - 0.277022 + - 0.9998779999999998 + - - -0.503058 + - -0.122878 + - -1.5366079999999998 + - - -1.69258 + - 1.155709 + - -1.372796 + - - -0.534715 + - 2.034899 + - 0.626668 + - - 0.525546 + - 1.9818289999999998 + - -0.773992 + - - 0.524577 + - 0.006948 + - 1.5634119999999996 + - - 1.7078389999999997 + - 1.2669229999999998 + - 1.251883 + - - 1.179083 + - -1.559953 + - -0.278995 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/135-Triazine.yml b/input/reference_sets/main/135-Triazine.yml index 076656f492..9e2025bb6b 100644 --- a/input/reference_sets/main/135-Triazine.yml +++ b/input/reference_sets/main/135-Triazine.yml @@ -128,6 +128,65 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 53.14320828595295 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.222622 + - 0.602664 + - 0.0 + - - 0.08433699999999998 + - 1.284062 + - 0.0 + - - -1.133283 + - 0.757382 + - 0.0 + - - -1.154294 + - -0.569083 + - 0.0 + - - -0.089316 + - -1.360181 + - 0.0 + - - 1.069976 + - -0.715155 + - 0.0 + - - 0.155468 + - 2.367186 + - 0.0 + - - -2.127842 + - -1.049102 + - 0.0 + - - 1.972386 + - -1.3183739999999997 + - 0.0 + isotopes: + - 14 + - 12 + - 14 + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - C + - N + - C + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/14-Butanedithiol.yml b/input/reference_sets/main/14-Butanedithiol.yml index 944d51e8e2..9e843fb9e6 100644 --- a/input/reference_sets/main/14-Butanedithiol.yml +++ b/input/reference_sets/main/14-Butanedithiol.yml @@ -205,6 +205,100 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.689012704780302 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.518314 + - 0.497051 + - 0.27926 + - - -1.230999 + - 0.142819 + - -0.955673 + - - -0.360618 + - -1.074496 + - -0.668454 + - - 0.360321 + - -1.069635 + - 0.675918 + - - 1.230693 + - 0.14973 + - 0.9543299999999998 + - - 2.5180059999999997 + - 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b/input/reference_sets/main/14-Difluorobenzene.yml @@ -161,6 +161,80 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -74.87246913252396 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.702804 + - 2.0e-06 + - 0.0 + - - 1.362043 + - 1.0e-06 + - 0.0 + - - 0.69312 + - 1.2082529999999998 + - 0.0 + - - -0.6931219999999999 + - 1.208252 + - 0.0 + - - -1.362043 + - -1.0e-06 + - 0.0 + - - -2.702804 + - -2.0e-06 + - 0.0 + - - -0.69312 + - -1.2082529999999998 + - 0.0 + - - 0.6931219999999999 + - -1.208252 + - 0.0 + - - 1.253769 + - 2.132911 + - 0.0 + - - -1.2537719999999997 + - 2.132909 + - 0.0 + - - -1.253769 + - -2.132911 + - 0.0 + - - 1.2537719999999997 + - -2.132909 + - 0.0 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 19 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - F + - C + - C + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/14-Dioxane.yml b/input/reference_sets/main/14-Dioxane.yml index e4d988e69b..652abb08e9 100644 --- a/input/reference_sets/main/14-Dioxane.yml +++ b/input/reference_sets/main/14-Dioxane.yml @@ -183,6 +183,90 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -75.18283300470712 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.00052 + - -1.3774679999999997 + - -0.280946 + - - -1.161702 + - -0.733247 + - 0.195595 + - - -1.162262 + - 0.7323629999999998 + - -0.195581 + - - -0.000524 + - 1.3774679999999997 + - 0.280946 + - - 1.161699 + - 0.733247 + - -0.195595 + - - 1.162259 + - -0.7323629999999998 + - 0.195581 + - - -1.2165289999999995 + - -0.8209259999999999 + - 1.29005 + - - -2.016335 + - -1.250769 + - -0.24151799999999998 + - - -1.217168 + - 0.8200009999999998 + - 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ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/1H-124-Triazole.yml b/input/reference_sets/main/1H-124-Triazole.yml index ae35dea23f..7879c90a16 100644 --- a/input/reference_sets/main/1H-124-Triazole.yml +++ b/input/reference_sets/main/1H-124-Triazole.yml @@ -117,6 +117,60 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 44.98166967843844 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.43735 + - -1.096732 + - 0.0 + - - -1.113121 + - 0.030377999999999992 + - 0.0 + - - -0.354179 + - 1.154948 + - 0.0 + - - 0.867617 + - 0.6775219999999998 + - 0.0 + - - 0.833806 + - -0.662098 + - 0.0 + - - -2.191077 + - 0.044305 + - 0.0 + - - 1.7820319999999996 + - 1.249193 + - 0.0 + - - 1.592746 + - -1.319272 + - 0.0 + isotopes: + - 14 + - 12 + - 14 + - 12 + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - C + - N + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/1H-Imidazole.yml b/input/reference_sets/main/1H-Imidazole.yml index 2995944f42..d270616eaf 100644 --- a/input/reference_sets/main/1H-Imidazole.yml +++ b/input/reference_sets/main/1H-Imidazole.yml @@ -128,6 +128,65 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 30.80297251652505 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.994427 + - 0.513172 + - 0.0 + - - -0.102569 + - 1.2205509999999997 + - 0.0 + - - -1.124095 + - 0.3070389999999999 + - 0.0 + - - -0.629994 + - -0.9629229999999999 + - 0.0 + - - 0.732828 + - -0.8175409999999999 + - 0.0 + - - 1.99959 + - 0.904661 + - 0.0 + - - -2.156625 + - 0.615569 + - 0.0 + - - -1.106603 + - -1.927381 + - 0.0 + - - 1.40992 + - -1.557362 + - 0.0 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + 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+ - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - C + - C + - C + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/2-(Methylthio)propane.yml b/input/reference_sets/main/2-(Methylthio)propane.yml index 85bdebffe7..add2f01bfc 100644 --- a/input/reference_sets/main/2-(Methylthio)propane.yml +++ b/input/reference_sets/main/2-(Methylthio)propane.yml @@ -194,6 +194,95 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.869438760623922 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.935091 + - -1.497255 + - 0.259074 + - - -0.7140279999999998 + - -0.126964 + - -0.3653179999999999 + - - -1.9090359999999995 + - 0.790805 + - -0.139979 + - - 0.755958 + - 0.7241059999999999 + - 0.292632 + - - 2.07256 + - -0.36644 + - -0.27217 + - - -0.093204 + - -2.16703 + - 0.081489 + - - 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thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.97471663542918 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2219739999999997 + - 1.54899 + - 0.013684999999999998 + - - 0.241785 + - 0.43231 + - 0.34525399999999995 + - - 0.96611 + - -1.2121059999999997 + - 0.007807 + - - -1.110467 + - 0.640732 + - -0.336142 + - - -2.206487 + - -0.311152 + - 0.117316 + - - 2.175693 + - 1.401678 + - 0.519116 + - - 1.410407 + - 1.587531 + - -1.062101 + - - 0.8122219999999999 + - 2.51606 + - 0.31597699999999995 + - - 0.086699 + - 0.405218 + - 1.428035 + - - 1.176088 + - -1.014794 + - -1.301946 + - - -0.971967 + - 0.566056 + - -1.419699 + - - -1.421479 + - 1.67199 + - -0.138329 + - - -2.379817 + - -0.221619 + - 1.19249 + - - -1.9392919999999996 + - -1.34701 + - -0.093448 + - - -3.146044 + - -0.09035299999999998 + - -0.391072 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/2-Butyne.yml b/input/reference_sets/main/2-Butyne.yml index 18187af89a..450fb5f834 100644 --- a/input/reference_sets/main/2-Butyne.yml +++ b/input/reference_sets/main/2-Butyne.yml @@ -139,6 +139,70 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 36.64607310797729 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.056553 + - -0.000414 + - -0.000267 + - - 0.599296 + - -0.00015599999999999997 + - -0.000272 + - - -0.599203 + - 8.1e-05 + - -0.000242 + - - -2.05646 + - 0.000415 + - -0.000174 + - - 2.44604 + - 0.8741 + - -0.524221 + - - 2.445744 + - -0.891539 + - -0.495669 + - - 2.445865999999999 + - 0.016005 + - 1.019123 + - - -2.445612 + - 0.863886 + - -0.542375 + - - -2.4457229999999996 + - 0.038412 + - 1.018661 + - - -2.44604 + - -0.900764 + - -0.476725 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/2-Butynedinitrile.yml b/input/reference_sets/main/2-Butynedinitrile.yml index 5a2873b464..7e9f7aabfb 100644 --- a/input/reference_sets/main/2-Butynedinitrile.yml +++ b/input/reference_sets/main/2-Butynedinitrile.yml @@ -95,6 +95,50 @@ calculated_data: - C - C - N + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 134.9418107802201 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 3.122674 + - - 0.0 + - 0.0 + - 1.9722529999999996 + - - 0.0 + - 0.0 + - 0.600231 + - - 0.0 + - 0.0 + - -0.600231 + - - 0.0 + - 0.0 + - -1.9722529999999996 + - - 0.0 + - 0.0 + - -3.122674 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 14 + symbols: + - N + - C + - C + - C + - C + - N charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/2-Chlorobutane.yml b/input/reference_sets/main/2-Chlorobutane.yml index 8b64c93bc3..773ffae459 100644 --- a/input/reference_sets/main/2-Chlorobutane.yml +++ b/input/reference_sets/main/2-Chlorobutane.yml @@ -183,6 +183,90 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -40.2736836482456 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.337888 + - 1.445407 + - -0.009301 + - - 0.272468 + - 0.432745 + - 0.357174 + - - 0.870852 + - -1.227618 + - -0.05920799999999998 + - - -1.059456 + - 0.6982099999999999 + - -0.325158 + - - -2.192933 + - -0.21428699999999995 + - 0.117243 + - - 1.50576 + - 1.454296 + - -1.087308 + - - 2.2818 + - 1.22169 + - 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xyz_dict: coords: @@ -128,6 +128,65 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -62.144183019569084 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4152459999999998 + - -0.27413 + - -0.066374 + - - 0.09892599999999999 + - 0.897597 + - 0.285147 + - - -1.204467 + - 0.443183 + - -0.335978 + - - -1.683632 + - -0.7578919999999999 + - 0.208452 + - - 0.413886 + - 1.8581299999999996 + - -0.117717 + - - 0.017459 + - 0.955517 + - 1.368263 + - - -1.9603379999999995 + - 1.203402 + - -0.125173 + - - -1.088542 + - 0.376058 + - -1.424447 + - - -1.021246 + - -1.4375 + - 0.058966 + isotopes: + - 35 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - Cl + - C + - C + - O + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/2-Hydroxyethyl.yml b/input/reference_sets/main/2-Hydroxyethyl.yml index 4545e8c876..3f0acff886 100644 --- a/input/reference_sets/main/2-Hydroxyethyl.yml +++ b/input/reference_sets/main/2-Hydroxyethyl.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -5.935184260936789 + value: -5.935184260936787 class: ThermoData xyz_dict: coords: @@ -118,6 +118,60 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.9992341584919755 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2297459999999998 + - -0.273661 + - 0.01459 + - - -0.010321 + - 0.533225 + - -0.026015 + - - -1.187642 + - -0.252098 + - -0.051199 + - - 1.269939 + - -1.2148509999999997 + - -0.518552 + - - 2.141441 + - 0.130953 + - 0.432729 + - - -0.050959 + - 1.13652 + - -0.9428329999999998 + - - -0.02739 + - 1.245524 + - 0.8105389999999999 + - - -1.155393 + - -0.8560139999999999 + - 0.692927 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/2-Methoxypropane.yml b/input/reference_sets/main/2-Methoxypropane.yml index 78e7d222a9..0b11a18614 100644 --- a/input/reference_sets/main/2-Methoxypropane.yml +++ b/input/reference_sets/main/2-Methoxypropane.yml @@ -22,7 +22,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -60.14400476150769 + value: -60.144004761507674 class: ThermoData xyz_dict: coords: @@ -194,6 +194,95 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -59.687480766807965 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.622955 + - -1.444424 + - -0.102404 + - - -0.418041 + - 0.006054 + - 0.31652 + - - 0.690845 + - 0.598639 + - 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b7f0efaf80..1ab76a1f4c 100644 --- a/input/reference_sets/main/2-Methyl-1-butanethiol.yml +++ b/input/reference_sets/main/2-Methyl-1-butanethiol.yml @@ -227,6 +227,110 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.8831212683734 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.980518 + - -1.345909 + - 0.078105 + - - 1.442887 + - -0.057441 + - -0.531761 + - - 0.556372 + - 0.769898 + - 0.400897 + - - 0.126828 + - 2.070682 + - -0.268493 + - - -0.6416569999999999 + - -0.009051 + - 0.953598 + - - -1.832854 + - -0.642042 + - -0.268836 + - - 1.18362 + - -2.061815 + - 0.291797 + - - 2.506047 + - -1.148378 + - 1.015695 + - - 2.681865 + - -1.834628 + - -0.599518 + - - 0.884874 + - -0.282266 + - -1.446058 + - - 2.283005 + - 0.570575 + - -0.8406359999999998 + - - 1.159473 + - 1.025754 + - 1.281864 + - - -0.44912699999999994 + - 2.697435 + - 0.415789 + - - 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@@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.882293328598806 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.7210809999999996 + - -0.7832729999999999 + - 0.00653 + - - -0.46028 + - 0.001863 + - -0.3404559999999999 + - - -0.585019 + - 1.455689 + - 0.101731 + - - 0.769951 + - -0.6807089999999999 + - 0.272335 + - - 2.071482 + - -0.118568 + - -0.049988999999999985 + - - -1.650094 + - -1.8196839999999999 + - -0.330457 + - - -2.604798 + - -0.339116 + - -0.455286 + - - -1.8823629999999996 + - -0.794646 + - 1.088367 + - - -0.334921 + - -0.015040999999999999 + - -1.430384 + - - -1.462611 + - 1.92826 + - -0.343348 + - - -0.68823 + - 1.5189579999999998 + - 1.1893309999999995 + - - 0.286426 + - 2.045243 + - -0.18941999999999998 + - - 0.775159 + - -1.731193 + - -0.032978 + - - 0.665544 + - -0.681406 + - 1.362842 + - - 2.164877 + - 0.820853 + - 0.310505 + - 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a/input/reference_sets/main/2-Methyl-1-propanol.yml +++ b/input/reference_sets/main/2-Methyl-1-propanol.yml @@ -194,6 +194,95 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -66.24187473047664 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.693638 + - 0.798836 + - 0.008156 + - - -0.44631799999999994 + - -0.007597999999999999 + - -0.3383269999999999 + - - -0.569893 + - -1.4529329999999998 + - 0.131232 + - - 0.784621 + - 0.6618489999999998 + - 0.250107 + - - 1.941915 + - -0.023356 + - -0.18946099999999996 + - - -1.6265 + - 1.824264 + - -0.361662 + - - -2.583214 + - 0.342516 + - -0.428898 + - - -1.8421449999999995 + - 0.8402109999999999 + - 1.091058 + - - -0.31992 + - -0.005684999999999999 + - -1.4259519999999999 + - - 0.326839 + - -2.021834 + - -0.11198699999999999 + - - -0.71434 + - -1.492244 + - 1.2152119999999997 + - - -1.426467 + - -1.94158 + - 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diff --git a/input/reference_sets/main/3-Methylisoxazole.yml b/input/reference_sets/main/3-Methylisoxazole.yml index 3fc1be5e61..8247845491 100644 --- a/input/reference_sets/main/3-Methylisoxazole.yml +++ b/input/reference_sets/main/3-Methylisoxazole.yml @@ -18,7 +18,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 10.110570753483312 + value: 10.110570753483309 class: ThermoData xyz_dict: coords: @@ -150,6 +150,75 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.793193766254658 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.120661 + - 0.025673 + - -2.9999999999999992e-06 + - - 0.631509 + - 0.025421 + - -0.00013 + - - -0.030939 + - -1.097295 + - -0.0009059999999999998 + - - -1.365787 + - -0.7600619999999999 + - -0.000802 + - - -1.475108 + - 0.566454 + - 3.899999999999999e-05 + - - -0.25481 + - 1.139427 + - 0.000509 + - - 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H298: + class: ScalarQuantity + units: kcal/mol + value: -28.003643722086668 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.48676 + - -1.229358 + - 0.296937 + - - -0.8829429999999999 + - -1.008343 + - -0.32067399999999996 + - - -1.433226 + - 0.34604499999999994 + - 0.120939 + - - -0.339765 + - 1.372884 + - 0.059269 + - - 0.9381929999999999 + - 1.033667 + - -0.074393 + - - 1.418094 + - -0.231442 + - -0.099762 + - - 0.411437 + - -1.216685 + - 1.391206 + - - 0.9221789999999997 + - -2.179282 + - -0.009909999999999999 + - - -0.7853999999999998 + - -1.034338 + - -1.408782 + - - -1.547764 + - -1.823796 + - -0.030567 + - - -2.263439 + - 0.644263 + - -0.523782 + - - -1.842671 + - 0.278199 + - 1.134362 + - - -0.588081 + - 2.425202 + - 0.084632 + - - 1.734122 + - 1.759079 + - -0.184432 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/4-Methylene-2-oxetanone.yml b/input/reference_sets/main/4-Methylene-2-oxetanone.yml index 01c3e35906..c56310be4d 100644 --- a/input/reference_sets/main/4-Methylene-2-oxetanone.yml +++ b/input/reference_sets/main/4-Methylene-2-oxetanone.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -45.87034542624788 + value: -45.870345426247866 class: ThermoData xyz_dict: coords: @@ -139,6 +139,70 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -48.06257925363325 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.208782 + - -0.187739 + - 0.0 + - - 1.044869 + - -0.006738999999999999 + - 0.0 + - - 0.053054 + - 1.148828 + - 0.0 + - - 0.042278 + - -0.9598709999999998 + - 0.0 + - - -0.948879 + - 0.029271 + - 0.0 + - - 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calculated_data: - N - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 73.61651659270092 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.21934 + - -0.148485 + - 0.0 + - - 2.076485 + - -0.042811 + - 0.0 + - - 0.649027 + - 0.046375 + - 0.0 + - - -0.177953 + - -1.038153 + - 0.0 + - - -1.793199 + - -0.513228 + - 0.0 + - - -1.24862 + - 1.117063 + - 0.0 + - - 0.034152 + - 1.2696279999999998 + - 0.0 + - - 0.096879 + - -2.079719 + - 0.0 + - - -1.94865 + - 1.940214 + - 0.0 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 32 + - 12 + - 14 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - S + - C + - N + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml b/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml index 915f435044..1f4e58bcb2 100644 --- a/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml +++ b/input/reference_sets/main/45-Dihydro-2-methyl-oxazole.yml @@ -172,6 +172,85 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.34354267845884 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.147334 + - 0.006828 + - -0.003303 + - - 0.666099 + - 0.10626 + - -0.001268 + - - -0.017914 + - 1.1679999999999997 + - 0.030174 + - - -1.4233179999999999 + - 0.767772 + - 0.017243 + - - -1.388133 + - -0.7730829999999999 + - -0.028964999999999998 + - - 0.012884 + - -1.081702 + - -0.03736199999999999 + - - 2.484594999999999 + - -0.515526 + - -0.899685 + - - 2.579888 + - 1.002798 + - 0.026882 + - - 2.483466 + - -0.568384 + - 0.860552 + - - -1.925227 + - 1.147559 + - 0.9088589999999999 + - - -1.9240669999999997 + - 1.200351 + - -0.850661 + - - -1.836807 + - -1.191454 + - -0.930192 + - - -1.837898 + - 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-102.94054979084814 class: ThermoData xyz_dict: coords: @@ -117,6 +117,60 @@ calculated_data: - H - O - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -103.11441825303511 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3878259999999998 + - -0.122781 + - 0.000492 + - - -0.09087 + - 0.12492499999999998 + - -0.002328 + - - -0.624747 + - 1.198834 + - -0.013104 + - - 1.9159369999999996 + - 0.825878 + - -0.00878 + - - 1.662667 + - -0.697195 + - 0.885627 + - - 1.6630999999999998 + - -0.714622 + - -0.87295 + - - -0.7888229999999999 + - -1.02642 + - 0.008912 + - - -1.72374 + - -0.787331 + - 0.006311 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 16 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - O + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Acetone.yml b/input/reference_sets/main/Acetone.yml index 8b57fd78a0..08e47f566e 100644 --- a/input/reference_sets/main/Acetone.yml +++ b/input/reference_sets/main/Acetone.yml @@ -139,6 +139,70 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -52.39970095428437 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.263275 + - -0.621573 + - 0.215385 + - - -0.009202 + - 0.181854 + - 0.084532 + - - -0.026428 + - 1.375763 + - 0.24273799999999998 + - - -1.258871 + - -0.595527 + - -0.255796 + - - 2.096164 + - 0.032954 + - 0.460658 + - - 1.147904 + - -1.381 + - 0.992279 + - - 1.469888 + - -1.149661 + - -0.718446 + - - -1.124935 + - -1.122868 + - -1.203201 + - - -2.110898 + - 0.076402 + - -0.32529899999999995 + - - -1.4469199999999998 + - -1.3541989999999997 + - 0.507525 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Acetonyl.yml b/input/reference_sets/main/Acetonyl.yml index 2951aae415..210241ebfd 100644 --- a/input/reference_sets/main/Acetonyl.yml +++ b/input/reference_sets/main/Acetonyl.yml @@ -129,6 +129,65 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.573382728180876 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.350294 + - -0.357463 + - -4.9999999999999996e-05 + - - -0.083993 + - 0.12239199999999999 + - -0.000736 + - - -0.36015 + - 1.3161159999999998 + - -0.002585 + - - -1.127629 + - -0.864456 + - 0.0008439999999999999 + - - 2.022129 + - 0.497449 + - -0.001398 + - - 1.545389 + - -0.975697 + - -0.879016 + - - 1.545458 + - -0.972976 + - 0.880809 + - - -2.156659 + - -0.531893 + - 0.000368 + - - -0.910191 + - -1.924898 + - 0.0024849999999999994 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Acetyl chloride.yml b/input/reference_sets/main/Acetyl chloride.yml index ecaa0058aa..00555139ba 100644 --- a/input/reference_sets/main/Acetyl chloride.yml +++ b/input/reference_sets/main/Acetyl chloride.yml @@ -106,6 +106,55 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -59.19410978431161 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.315277 + - -0.9920799999999999 + - -0.000134 + - - 0.469246 + - 0.241562 + - 0.0004809999999999999 + - - 0.828275 + - 1.362648 + - 0.002972 + - - -1.290526 + - -0.145964 + - -0.0031869999999999997 + - - 1.08277 + - -1.590205 + - -0.881205 + - - 2.365142 + - -0.708078 + - 0.002173 + - - 1.079708 + - -1.593188 + - 0.878089 + isotopes: + - 12 + - 12 + - 16 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - Cl + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Acetyl.yml b/input/reference_sets/main/Acetyl.yml index b9e9f76fd9..4447ad9a37 100644 --- a/input/reference_sets/main/Acetyl.yml +++ b/input/reference_sets/main/Acetyl.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -3.595540419729565 + value: -3.595540419729564 class: ThermoData xyz_dict: coords: @@ -96,6 +96,50 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.2154311994422535 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.163009 + - -0.099256 + - -1.1999999999999997e-05 + - - -0.24704199999999998 + - 0.430243 + - -3.899999999999999e-05 + - - -1.256469 + - -0.170179 + - 5.1e-05 + - - 1.677784 + - 0.289765 + - -0.878744 + - - 1.1745099999999997 + - -1.1914229999999997 + - 0.000109 + - - 1.677822 + - 0.28996 + - 0.878612 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Acetylene.yml b/input/reference_sets/main/Acetylene.yml index 2d9576b1c5..7e9ce39862 100644 --- a/input/reference_sets/main/Acetylene.yml +++ b/input/reference_sets/main/Acetylene.yml @@ -73,6 +73,40 @@ calculated_data: - C - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 58.72385417467898 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.5973199999999999 + - - 0.0 + - 0.0 + - -0.5973199999999999 + - - 0.0 + - 0.0 + - 1.661335 + - - 0.0 + - 0.0 + - -1.661335 + isotopes: + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Adamantane.yml b/input/reference_sets/main/Adamantane.yml index ef1f1f2a77..90d4b2d8d4 100644 --- a/input/reference_sets/main/Adamantane.yml +++ b/input/reference_sets/main/Adamantane.yml @@ -315,6 +315,150 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -32.14029057440699 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - -1.444678 + - 1.021364 + - - 0.0 + - -0.00011799999999999998 + - 1.535334 + - - 1.250954 + - 0.722316 + - 1.02147 + - - 1.253702 + - 0.723868 + - -0.511824 + - - 1.251102 + - -0.722254 + - -1.021359 + - - 0.0 + - -1.4476489999999997 + - -0.511936 + - - -1.251102 + - -0.722254 + - -1.021359 + - - -1.253702 + - 0.723868 + - -0.511824 + - - -1.250954 + - 0.722316 + - 1.02147 + - - 0.0 + - 1.444527 + - -1.021527 + - - -0.880278 + - -1.975423 + - 1.396664 + - - 0.880278 + - -1.975423 + - 1.396664 + - - 0.0 + - -0.000172 + - 2.628264 + - - 2.150814 + - 0.225507 + - 1.396798 + - - 1.270306 + - 1.750026 + - 1.396793 + - - 2.146074 + - 1.239091 + - -0.8760999999999999 + - - 1.270862 + - -0.733567 + - -2.115397 + - - 2.15081 + - -1.2417489999999998 + - -0.677741 + - - 0.0 + - -2.478031 + - -0.8763409999999999 + - - -1.270862 + - -0.733567 + - -2.115397 + - - -2.15081 + - -1.2417489999999998 + - -0.677741 + - - -2.146074 + - 1.239091 + - -0.8760999999999999 + - - -2.150814 + - 0.225507 + - 1.396798 + - - -1.270306 + - 1.750026 + - 1.396793 + - - 0.0 + - 1.466942 + - -2.115571 + - - 0.0 + - 2.483544999999999 + - -0.678195 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Allene.yml b/input/reference_sets/main/Allene.yml index ae4435e2a3..63678414b0 100644 --- a/input/reference_sets/main/Allene.yml +++ b/input/reference_sets/main/Allene.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 45.95999300448612 + value: 45.95999300448611 class: ThermoData xyz_dict: coords: @@ -106,6 +106,55 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 45.62561698477372 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.9999999999999992e-06 + - 0.0 + - 1.298668 + - - -2.0e-06 + - -1.0e-06 + - 0.0 + - - 0.0 + - -2.0e-06 + - -1.298668 + - - 0.9284289999999997 + - 2.0e-06 + - 1.857091 + - - -0.928436 + - -1.0e-06 + - 1.8570899999999995 + - - 2.0e-06 + - -0.928435 + - -1.8570899999999995 + - - -1.0e-06 + - 0.92843 + - -1.857091 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Allyl.yml b/input/reference_sets/main/Allyl.yml index db1e6fe8b2..1a2529e798 100644 --- a/input/reference_sets/main/Allyl.yml +++ b/input/reference_sets/main/Allyl.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 39.89671135361224 + value: 39.896711353612226 class: ThermoData xyz_dict: coords: @@ -118,6 +118,60 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 39.33853411058445 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.220323 + - 0.0 + - 0.196892 + - - 0.0 + - 0.0 + - -0.442433 + - - -1.220323 + - 0.0 + - 0.196892 + - - 1.2819309999999997 + - 0.0 + - 1.278541 + - - 2.147951 + - 0.0 + - -0.358379 + - - 0.0 + - 0.0 + - -1.528759 + - - -2.147951 + - 0.0 + - -0.358379 + - - -1.2819309999999997 + - 0.0 + - 1.278541 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Amidogen.yml b/input/reference_sets/main/Amidogen.yml index 1c5af1e6fa..5874781edb 100644 --- a/input/reference_sets/main/Amidogen.yml +++ b/input/reference_sets/main/Amidogen.yml @@ -63,6 +63,35 @@ calculated_data: - N - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 45.67557105950117 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.140766 + - - -0.80499 + - 0.0 + - -0.494214 + - - 0.80499 + - 0.0 + - -0.494214 + isotopes: + - 14 + - 1 + - 1 + symbols: + - N + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Aminomethyl.yml b/input/reference_sets/main/Aminomethyl.yml index 893dae82b8..92f900d353 100644 --- a/input/reference_sets/main/Aminomethyl.yml +++ b/input/reference_sets/main/Aminomethyl.yml @@ -96,6 +96,50 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.7733757337738 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.724855 + - 0.087663 + - 0.0 + - - 0.651629 + - -0.091584 + - 0.0 + - - -1.240459 + - -0.105838 + - 0.929964 + - - -1.240459 + - -0.105838 + - -0.929964 + - - 1.130602 + - 0.20690499999999998 + - -0.833553 + - - 1.130602 + - 0.20690499999999998 + - 0.833553 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Aminomethylium.yml b/input/reference_sets/main/Aminomethylium.yml index 25cc9f797d..74bf70457c 100644 --- a/input/reference_sets/main/Aminomethylium.yml +++ b/input/reference_sets/main/Aminomethylium.yml @@ -95,6 +95,50 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 179.05198134826685 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.670909 + - - 0.0 + - 0.0 + - -0.5976039999999999 + - - 0.942565 + - 0.0 + - 1.208229 + - - -0.942565 + - 0.0 + - 1.208229 + - - -0.864236 + - 0.0 + - -1.131884 + - - 0.864236 + - 0.0 + - -1.131884 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H charge: 1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ammonia.yml b/input/reference_sets/main/Ammonia.yml index 9f0ba901c0..84defe7749 100644 --- a/input/reference_sets/main/Ammonia.yml +++ b/input/reference_sets/main/Ammonia.yml @@ -73,6 +73,40 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.074251071911775 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 5.0e-06 + - -3.2e-05 + - -0.106875 + - - 0.171968 + - -0.9260069999999999 + - 0.2613 + - - 0.715951 + - 0.61181 + - 0.261402 + - - -0.887835 + - 0.314045 + - 0.261435 + isotopes: + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ammonium.yml b/input/reference_sets/main/Ammonium.yml index 4c18e5bb46..9b66635180 100644 --- a/input/reference_sets/main/Ammonium.yml +++ b/input/reference_sets/main/Ammonium.yml @@ -84,6 +84,45 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 151.68405926356937 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.4e-05 + - 4.4e-05 + - -4.0e-05 + - - 0.7684389999999999 + - -0.6741749999999999 + - -0.012019 + - - 0.325115 + - 0.880147 + - 0.40609399999999996 + - - -0.323776 + - 0.164783 + - -0.9556949999999997 + - - -0.76982 + - -0.37055499999999997 + - 0.561454 + isotopes: + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - H + - H + - H + - H charge: 1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Aniline.yml b/input/reference_sets/main/Aniline.yml index 88460c6f80..1bf39293e3 100644 --- a/input/reference_sets/main/Aniline.yml +++ b/input/reference_sets/main/Aniline.yml @@ -183,6 +183,90 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.72375949903126 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.321333 + - -1.4e-05 + - 0.066554 + - - -0.932133 + - -1.1999999999999997e-05 + - 0.006427 + - - -0.219545 + - -1.199841 + - 0.003866 + - - 1.1644749999999997 + - -1.194361 + - -0.003511 + - - 1.8697319999999997 + - -5.9999999999999985e-06 + - -0.007258999999999998 + - - 1.1644699999999997 + - 1.194346 + - -0.00353 + - - -0.219551 + - 1.199821 + - 0.0038459999999999996 + - - -2.7676909999999992 + - 0.835488 + - -0.271092 + - - -2.767687 + - -0.8355239999999998 + - -0.271078 + - - -0.7580609999999999 + - -2.140778 + - 0.011714 + - - 1.697029 + - -2.137527 + - -0.006576999999999999 + - - 2.951475 + - -4.0e-06 + - -0.013358 + - - 1.69702 + - 2.137514 + - -0.006611 + - - -0.75807 + - 2.140755 + - 0.011679999999999996 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Anisole.yml b/input/reference_sets/main/Anisole.yml index 26eca678d2..7e083232a7 100644 --- a/input/reference_sets/main/Anisole.yml +++ b/input/reference_sets/main/Anisole.yml @@ -205,6 +205,100 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.136032977885787 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.747387 + - -0.322725 + - 0.000235 + - - 1.7472669999999997 + - 0.6666949999999999 + - 0.000182 + - - 0.45188099999999987 + - 0.27139 + - 0.000124 + - - 0.035594 + - -1.055168 + - 0.000113 + - - -1.324146 + - -1.345558 + - 5.1e-05 + - - -2.267796 + - -0.335436 + - 1.0e-06 + - - -1.842055 + - 0.988426 + - 1.1999999999999997e-05 + - - -0.496005 + - 1.2938229999999997 + - 7.3e-05 + - - 3.697738 + - 0.206214 + - 0.000274 + - - 2.687857 + - -0.954259 + - 0.892408 + - - 2.687938 + - -0.954273 + - -0.891934 + - - 0.751097 + - -1.864909 + - 0.000152 + - - -1.63942 + - -2.381634 + - 4.3e-05 + - - -3.323625 + - -0.571449 + - -4.7e-05 + - - -2.568615 + - 1.791427 + - -2.7e-05 + - - -0.151137 + - 2.319566 + - 8.3e-05 + isotopes: + - 12 + - 16 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Azanide.yml b/input/reference_sets/main/Azanide.yml index dce782227f..ed83ae0766 100644 --- a/input/reference_sets/main/Azanide.yml +++ b/input/reference_sets/main/Azanide.yml @@ -62,6 +62,35 @@ calculated_data: - N - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 42.62914591884894 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.15209 + - - -0.794057 + - 0.0 + - -0.50668 + - - 0.794057 + - 0.0 + - -0.50668 + isotopes: + - 14 + - 1 + - 1 + symbols: + - N + - H + - H charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Benzaldehyde.yml b/input/reference_sets/main/Benzaldehyde.yml index a5f3e7162c..0b2691677b 100644 --- a/input/reference_sets/main/Benzaldehyde.yml +++ b/input/reference_sets/main/Benzaldehyde.yml @@ -183,6 +183,90 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.130100690309195 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.204097 + - 0.243033 + - 0.0 + - - 1.32434 + - 1.319947 + - 0.0 + - - -0.03965599999999999 + - 1.098022 + - 1.0e-06 + - - -0.529248 + - -0.205939 + - 1.0e-06 + - - 0.353579 + - -1.279455 + - 0.0 + - - 1.7213509999999996 + - -1.056669 + - 0.0 + - - -1.986485 + - -0.463712 + - 0.0 + - - -2.834831 + - 0.388275 + - -4.0e-06 + - - 3.272264 + - 0.420743 + - -1.0e-06 + - - 1.709069 + - 2.331698 + - 1.0e-06 + - - -0.744277 + - 1.9199389999999996 + - 1.0e-06 + - - -0.035209 + - -2.291946 + - 0.0 + - - 2.409049 + - -1.892344 + - -1.0e-06 + - - -2.264675 + - -1.538284 + - 2.9999999999999992e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Benzenethiol.yml b/input/reference_sets/main/Benzenethiol.yml index b0b1dd7056..2a535bc458 100644 --- a/input/reference_sets/main/Benzenethiol.yml +++ b/input/reference_sets/main/Benzenethiol.yml @@ -172,6 +172,85 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.391442444492448 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.271376 + - -0.082847 + - 0.000265 + - - 0.506828 + - 0.000646 + - 0.000146 + - - -0.192957 + - 1.2028049999999995 + - 0.000101 + - - -1.578609 + - 1.199652 + - 2.9999999999999992e-06 + - - -2.280501 + - 0.004432 + - -5.3e-05 + - - -1.582361 + - -1.1936559999999996 + - -1.0e-05 + - - -0.197603 + - -1.2001 + - 9.1e-05 + - - 2.497979 + - 1.235694 + - 0.000362 + - - 0.341117 + - 2.144893 + - 0.000141 + - - -2.110996 + - 2.142515 + - -3.0e-05 + - - -3.362546 + - 0.006452 + - -0.000131 + - - -2.11787 + - -2.134663 + - -5.2e-05 + - - 0.338424 + - -2.14139 + - 0.000127 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Benzyl.yml b/input/reference_sets/main/Benzyl.yml index fbfe9f81cf..98985773cf 100644 --- a/input/reference_sets/main/Benzyl.yml +++ b/input/reference_sets/main/Benzyl.yml @@ -184,6 +184,90 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 49.01444749037078 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8267109999999998 + - -0.00054 + - 0.001004 + - - 1.126394 + - 1.203726 + - 0.0008119999999999998 + - - -0.250698 + - 1.21005 + - 0.000684 + - - -0.987774 + - -0.000351 + - 0.000744 + - - -0.250861 + - -1.210851 + - 0.00094 + - - 1.126231 + - -1.204712 + - 0.001067 + - - -2.388027 + - -0.000256 + - 0.0006149999999999999 + - - 2.9089539999999996 + - -0.000613 + - 0.001105 + - - 1.668008 + - 2.141493 + - 0.000763 + - - -0.7899809999999998 + - 2.149903 + - 0.000535 + - - -0.7902709999999997 + - -2.150631 + - 0.000989 + - - 1.667719 + - -2.142551 + - 0.001216 + - - -2.945126 + - -0.9273669999999999 + - 0.000661 + - - -2.945001 + - 0.92693 + - 0.000465 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Benzylide.yml b/input/reference_sets/main/Benzylide.yml index 028fffc60a..fb4d5157d9 100644 --- a/input/reference_sets/main/Benzylide.yml +++ b/input/reference_sets/main/Benzylide.yml @@ -183,6 +183,90 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 32.19859362405727 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.868199 + - -1.1999999999999997e-05 + - 0.0 + - - 1.132811 + - 1.191462 + - 0.0 + - - -0.241867 + - 1.205748 + - 1.0e-06 + - - -1.034861 + - -1.0e-06 + - 2.0e-06 + - - -0.24187599999999998 + - -1.205756 + - 1.0e-06 + - - 1.132802 + - -1.1914809999999998 + - 0.0 + - - -2.41449 + - 4.0e-06 + - 2.0e-06 + - - 2.951296 + - -1.6e-05 + - -1.0e-06 + - - 1.6619289999999998 + - 2.142563 + - 0.0 + - - -0.764375 + - 2.158785 + - 1.0e-06 + - - -0.764391 + - -2.158789 + - 1.0e-06 + - - 1.661913 + - -2.142586 + - 0.0 + - - -2.974719 + - 0.92842 + - 2.9999999999999992e-06 + - - -2.974725 + - -0.928408 + - 2.9999999999999992e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Bicyclo1.1.0butane.yml b/input/reference_sets/main/Bicyclo1.1.0butane.yml index 0fc38c73a9..28f00ce3ff 100644 --- a/input/reference_sets/main/Bicyclo1.1.0butane.yml +++ b/input/reference_sets/main/Bicyclo1.1.0butane.yml @@ -139,6 +139,70 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 52.83259811857221 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.318863 + - -0.73911 + - 0.0 + - - 0.314958 + - -2.0e-06 + - -1.130817 + - - -0.318857 + - 0.739111 + - 0.0 + - - 0.314958 + - -2.0e-06 + - 1.130817 + - - -1.147734 + - -1.4253739999999997 + - 0.0 + - - 1.400277 + - -5.9999999999999985e-06 + - -1.224277 + - - -0.217713 + - 2.0e-06 + - -2.075739 + - - -1.147725 + - 1.4253789999999997 + - 0.0 + - - 1.400277 + - -5.9999999999999985e-06 + - 1.224277 + - - -0.217713 + - 2.0e-06 + - 2.075739 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Butanamide.yml b/input/reference_sets/main/Butanamide.yml index 039b09de71..e868160c54 100644 --- a/input/reference_sets/main/Butanamide.yml +++ b/input/reference_sets/main/Butanamide.yml @@ -194,6 +194,95 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -68.03222417173353 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.986501 + - 0.211939 + - 0.850894 + - - -1.514165 + - -0.146084 + - -0.552115 + - - -0.148544 + - -0.82228 + - -0.561873 + - - 0.969753 + - 0.11687 + - -0.138265 + - - 1.9857169999999997 + - -0.46065999999999996 + - 0.555514 + - - 0.974442 + - 1.29579 + - -0.419873 + - - -1.298629 + - 0.913977 + - 1.325638 + - - -2.971737 + - 0.679322 + - 0.825399 + - - -2.055501 + - -0.677352 + - 1.482956 + - - -1.456376 + - 0.755961 + - -1.163049 + - - -2.23676 + - -0.813204 + - -1.028054 + - - -0.15938099999999997 + - -1.714945 + - 0.070494 + - - 0.097993 + - -1.15422 + - -1.574861 + - - 1.986771 + - -1.434966 + - 0.787428 + - - 2.774843 + - 0.106172 + - 0.809675 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Carbon dioxide.yml b/input/reference_sets/main/Carbon dioxide.yml index 6e2fd70345..dc054eff32 100644 --- a/input/reference_sets/main/Carbon dioxide.yml +++ b/input/reference_sets/main/Carbon dioxide.yml @@ -62,6 +62,35 @@ calculated_data: - C - O - O + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -96.1631095780117 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0 + - - 0.0 + - 0.0 + - 1.15582 + - - 0.0 + - 0.0 + - -1.15582 + isotopes: + - 12 + - 16 + - 16 + symbols: + - C + - O + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Carbon disulfide.yml b/input/reference_sets/main/Carbon disulfide.yml index 7a949da8a6..ab0d6fda74 100644 --- a/input/reference_sets/main/Carbon disulfide.yml +++ b/input/reference_sets/main/Carbon disulfide.yml @@ -62,6 +62,35 @@ calculated_data: - S - C - S + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 27.08008429135193 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.547032 + - - 0.0 + - 0.0 + - 0.0 + - - 0.0 + - 0.0 + - -1.547032 + isotopes: + - 32 + - 12 + - 32 + symbols: + - S + - C + - S charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Carbon monoxide.yml b/input/reference_sets/main/Carbon monoxide.yml index 53709f6a54..8e7062b89e 100644 --- a/input/reference_sets/main/Carbon monoxide.yml +++ b/input/reference_sets/main/Carbon monoxide.yml @@ -51,6 +51,30 @@ calculated_data: symbols: - C - O + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -24.092331728047238 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.641775 + - - 0.0 + - 0.0 + - -0.48116499999999995 + isotopes: + - 12 + - 16 + symbols: + - C + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Carbonic acid.yml b/input/reference_sets/main/Carbonic acid.yml index dac02127bd..16dd5e82cc 100644 --- a/input/reference_sets/main/Carbonic acid.yml +++ b/input/reference_sets/main/Carbonic acid.yml @@ -95,6 +95,50 @@ calculated_data: - O - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -146.25850136838238 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.082917 + - 0.0 + - 0.673697 + - - 0.0 + - 0.0 + - -0.09912199999999997 + - - 0.0 + - 0.0 + - -1.298811 + - - -1.082917 + - 0.0 + - 0.673697 + - - 1.84382 + - 0.0 + - 0.084375 + - - -1.84382 + - 0.0 + - 0.084375 + isotopes: + - 16 + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - C + - O + - O + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Carbonoxidesulfide.yml b/input/reference_sets/main/Carbonoxidesulfide.yml index e77b9e23ba..8a0ce14b63 100644 --- a/input/reference_sets/main/Carbonoxidesulfide.yml +++ b/input/reference_sets/main/Carbonoxidesulfide.yml @@ -62,6 +62,35 @@ calculated_data: - O - C - S + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -36.057502619162236 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -1.675178 + - - 0.0 + - 0.0 + - -0.525485 + - - 0.0 + - 0.0 + - 1.03362 + isotopes: + - 16 + - 12 + - 32 + symbols: + - O + - C + - S charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Chlorine fluoride.yml b/input/reference_sets/main/Chlorine fluoride.yml index 5e12070d4a..89559f2507 100644 --- a/input/reference_sets/main/Chlorine fluoride.yml +++ b/input/reference_sets/main/Chlorine fluoride.yml @@ -51,6 +51,30 @@ calculated_data: symbols: - Cl - F + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.033905007269832 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.560538 + - - 0.0 + - 0.0 + - -1.060354 + isotopes: + - 35 + - 19 + symbols: + - Cl + - F charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Chlorine monoxide.yml b/input/reference_sets/main/Chlorine monoxide.yml index ac6806053d..bc2adaa7d3 100644 --- a/input/reference_sets/main/Chlorine monoxide.yml +++ b/input/reference_sets/main/Chlorine monoxide.yml @@ -52,6 +52,30 @@ calculated_data: symbols: - Cl - O + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.477927238213166 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.498795 + - - 0.0 + - 0.0 + - -1.061564 + isotopes: + - 35 + - 16 + symbols: + - Cl + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Chloro hypochlorite.yml b/input/reference_sets/main/Chloro hypochlorite.yml index 8fb4fdf002..aacd726a02 100644 --- a/input/reference_sets/main/Chloro hypochlorite.yml +++ b/input/reference_sets/main/Chloro hypochlorite.yml @@ -62,6 +62,35 @@ calculated_data: - Cl - O - Cl + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.631100621845825 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.398395 + - 0.0 + - 0.17730499999999993 + - - 0.0 + - 0.0 + - -0.759587 + - - -1.398395 + - 0.0 + - 0.17730499999999993 + isotopes: + - 35 + - 16 + - 35 + symbols: + - Cl + - O + - Cl charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Chloroacetylene.yml b/input/reference_sets/main/Chloroacetylene.yml index f738a1e522..a900dcb00f 100644 --- a/input/reference_sets/main/Chloroacetylene.yml +++ b/input/reference_sets/main/Chloroacetylene.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 54.83651166490587 + value: 54.83651166490586 class: ThermoData xyz_dict: coords: @@ -73,6 +73,40 @@ calculated_data: - C - Cl - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 57.06032404146979 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.808953 + - - 0.0 + - 0.0 + - 0.6135089999999997 + - - 0.0 + - 0.0 + - -1.020642 + - - 0.0 + - 0.0 + - 2.8720869999999996 + isotopes: + - 12 + - 12 + - 35 + - 1 + symbols: + - C + - C + - Cl + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Chlorobenzene.yml b/input/reference_sets/main/Chlorobenzene.yml index c0a7aae5e6..9bc5c9344f 100644 --- a/input/reference_sets/main/Chlorobenzene.yml +++ b/input/reference_sets/main/Chlorobenzene.yml @@ -161,6 +161,80 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 12.223670027302452 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.26625 + - -0.003836 + - 7.3e-05 + - - 1.572991 + - 1.1969969999999999 + - 3.6e-05 + - - 0.186741 + - 1.207521 + - -3.899999999999999e-05 + - - -0.4958 + - 0.002154 + - -7.6e-05 + - - 0.181506 + - -1.206162 + - -4.0e-05 + - - 1.567789 + - -1.201651 + - 3.5e-05 + - - -2.234363 + - 0.005924 + - -0.00017 + - - 3.348393 + - -0.006183 + - 0.000132 + - - 2.111317 + - 2.136142 + - 6.5e-05 + - - -0.36232599999999987 + - 2.139148 + - -6.8e-05 + - - -0.371596 + - -2.135399 + - -7.0e-05 + - - 2.102037 + - -2.143122 + - 6.4e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - Cl + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Chloroethane.yml b/input/reference_sets/main/Chloroethane.yml index 06c8e49ee8..fd220934b0 100644 --- a/input/reference_sets/main/Chloroethane.yml +++ b/input/reference_sets/main/Chloroethane.yml @@ -117,6 +117,60 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.09753347667751 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.5994409999999994 + - -0.356511 + - -8.0e-06 + - - 0.476306 + - 0.654564 + - -3.2e-05 + - - -1.131738 + - -0.144431 + - 0.000283 + - - 2.558326 + - 0.167016 + - -0.00020599999999999994 + - - 1.553722 + - -0.991531 + - 0.884585 + - - 1.553509 + - -0.9918099999999997 + - -0.884389 + - - 0.501456 + - 1.286755 + - 0.884754 + - - 0.501246 + - 1.286479 + - -0.885021 + isotopes: + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Chloroform.yml b/input/reference_sets/main/Chloroform.yml index d984381585..ef4bcc8943 100644 --- a/input/reference_sets/main/Chloroform.yml +++ b/input/reference_sets/main/Chloroform.yml @@ -84,6 +84,45 @@ calculated_data: - Cl - Cl - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.86306043313339 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.000344 + - -7.799999999999999e-05 + - 0.45597 + - - 1.662298 + - -0.255641 + - -0.08283299999999998 + - - -1.052149 + - -1.311641 + - -0.081996 + - - -0.609492 + - 1.567145 + - -0.082119 + - - 0.000684 + - -4.0e-05 + - 1.538741 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 1 + symbols: + - C + - Cl + - Cl + - Cl + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Chloroformyl.yml b/input/reference_sets/main/Chloroformyl.yml index 092928c57e..b1b72895f3 100644 --- a/input/reference_sets/main/Chloroformyl.yml +++ b/input/reference_sets/main/Chloroformyl.yml @@ -63,6 +63,35 @@ calculated_data: - Cl - C - O + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.304477492185454 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.019766 + - -0.05331 + - 0.0 + - - -0.698825 + - 0.442204 + - 0.0 + - - -1.646779 + - -0.214403 + - 0.0 + isotopes: + - 35 + - 12 + - 16 + symbols: + - Cl + - C + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Chloromethane.yml b/input/reference_sets/main/Chloromethane.yml index e1def31fec..e63b0178d2 100644 --- a/input/reference_sets/main/Chloromethane.yml +++ b/input/reference_sets/main/Chloromethane.yml @@ -84,6 +84,45 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.954727285537675 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.124832 + - -5.4e-05 + - 2.2e-05 + - - 0.656357 + - 0.000131 + - -5.899999999999999e-05 + - - -1.469834 + - -0.516178 + - -0.891261 + - - -1.469763 + - -0.513944 + - 0.8926119999999998 + - - -1.469984 + - 1.02982 + - -0.001269 + isotopes: + - 12 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - Cl + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Chloromethyl.yml b/input/reference_sets/main/Chloromethyl.yml index 94c24c20a7..7438d84121 100644 --- a/input/reference_sets/main/Chloromethyl.yml +++ b/input/reference_sets/main/Chloromethyl.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 26.61173356259898 + value: 26.611733562598975 class: ThermoData xyz_dict: coords: @@ -74,6 +74,40 @@ calculated_data: - Cl - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 25.705879472661927 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.109083 + - 0.000342 + - 0.0 + - - 0.582048 + - -0.000128 + - 0.0 + - - -1.613311 + - 0.0005 + - 0.951982 + - - -1.613311 + - 0.0005 + - -0.951982 + isotopes: + - 12 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Chloromethylene.yml b/input/reference_sets/main/Chloromethylene.yml index 64a715f247..1f939823d9 100644 --- a/input/reference_sets/main/Chloromethylene.yml +++ b/input/reference_sets/main/Chloromethylene.yml @@ -63,6 +63,35 @@ calculated_data: - C - Cl - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 77.29717591889404 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1711489999999998 + - 0.176565 + - 0.0 + - - -0.505183 + - -0.010239 + - 0.0 + - - 1.529958 + - -0.872809 + - 0.0 + isotopes: + - 12 + - 35 + - 1 + symbols: + - C + - Cl + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Chlorooxy hypochlorite.yml b/input/reference_sets/main/Chlorooxy hypochlorite.yml index c6e81274a9..ed929f8340 100644 --- a/input/reference_sets/main/Chlorooxy hypochlorite.yml +++ b/input/reference_sets/main/Chlorooxy hypochlorite.yml @@ -73,6 +73,40 @@ calculated_data: - O - O - Cl + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 31.986773181975305 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6744819999999996 + - -0.37756199999999995 + - -0.065681 + - - 0.541306 + - 0.80627 + - 0.41699499999999995 + - - -0.541309 + - 0.806264 + - -0.417003 + - - -1.6744819999999996 + - -0.377565 + - 0.065686 + isotopes: + - 35 + - 16 + - 16 + - 35 + symbols: + - Cl + - O + - O + - Cl charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Chlorotrifluoromethane.yml b/input/reference_sets/main/Chlorotrifluoromethane.yml index 59e64500dd..65d725abb5 100644 --- a/input/reference_sets/main/Chlorotrifluoromethane.yml +++ b/input/reference_sets/main/Chlorotrifluoromethane.yml @@ -84,6 +84,45 @@ calculated_data: - F - F - Cl + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -170.7269304568112 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.352332 + - -1.0e-06 + - -4.0e-05 + - - 0.808414 + - 1.165238 + - 0.425975 + - - 0.8079589999999999 + - -0.213637 + - -1.2223599999999994 + - - 0.808363 + - -0.95171 + - 0.795938 + - - -1.410806 + - 7.3e-05 + - 0.000342 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 35 + symbols: + - C + - F + - F + - F + - Cl charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Cyanato.yml b/input/reference_sets/main/Cyanato.yml index 8f6467bbe5..d8dabbe15f 100644 --- a/input/reference_sets/main/Cyanato.yml +++ b/input/reference_sets/main/Cyanato.yml @@ -63,6 +63,35 @@ calculated_data: - N - C - O + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 27.42220580698139 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -1.259392 + - - 0.0 + - 0.0 + - -0.038277 + - - 0.0 + - 0.0 + - 1.130403 + isotopes: + - 14 + - 12 + - 16 + symbols: + - N + - C + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Cyanic acid.yml b/input/reference_sets/main/Cyanic acid.yml index 22a4585b34..6c83dfc611 100644 --- a/input/reference_sets/main/Cyanic acid.yml +++ b/input/reference_sets/main/Cyanic acid.yml @@ -73,6 +73,40 @@ calculated_data: - C - N - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.1039349302710935 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.108101 + - 0.106706 + - 0.0 + - - -0.179146 + - 0.007494 + - 0.0 + - - -1.32888 + - -0.021592 + - 0.0 + - - 1.516188 + - -0.766098 + - 0.0 + isotopes: + - 16 + - 12 + - 14 + - 1 + symbols: + - O + - C + - N + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Cyanic fluoride.yml b/input/reference_sets/main/Cyanic fluoride.yml index cb19333db8..7a5cb3df59 100644 --- a/input/reference_sets/main/Cyanic fluoride.yml +++ b/input/reference_sets/main/Cyanic fluoride.yml @@ -62,6 +62,35 @@ calculated_data: - F - C - N + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.882023957437886 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.107877 + - - 0.0 + - 0.0 + - -0.150125 + - - 0.0 + - 0.0 + - -1.297579 + isotopes: + - 19 + - 12 + - 14 + symbols: + - F + - C + - N charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Cyanide.yml b/input/reference_sets/main/Cyanide.yml index 5f1b97f381..cfec8a5ce5 100644 --- a/input/reference_sets/main/Cyanide.yml +++ b/input/reference_sets/main/Cyanide.yml @@ -51,6 +51,30 @@ calculated_data: symbols: - C - N + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.313058651056867 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.629123 + - - 0.0 + - 0.0 + - -0.539258 + isotopes: + - 12 + - 14 + symbols: + - C + - N charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Cyanogen chloride.yml b/input/reference_sets/main/Cyanogen chloride.yml index 801100387e..fc760dae0a 100644 --- a/input/reference_sets/main/Cyanogen chloride.yml +++ b/input/reference_sets/main/Cyanogen chloride.yml @@ -62,6 +62,35 @@ calculated_data: - Cl - C - N + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 34.49765963132322 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.9718839999999997 + - - 0.0 + - 0.0 + - -0.6554299999999998 + - - 0.0 + - 0.0 + - -1.804608 + isotopes: + - 35 + - 12 + - 14 + symbols: + - Cl + - C + - N charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Cyclobutane.yml b/input/reference_sets/main/Cyclobutane.yml index a2e14b1973..ec8863bc58 100644 --- a/input/reference_sets/main/Cyclobutane.yml +++ b/input/reference_sets/main/Cyclobutane.yml @@ -161,6 +161,80 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.842353076827633 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.077248 + - 3.6999999999999985e-05 + - -0.127261 + - - 3.6999999999999985e-05 + - -1.077248 + - 0.127261 + - - -1.077248 + - -3.6999999999999985e-05 + - -0.127261 + - - -3.6999999999999985e-05 + - 1.077248 + - 0.127261 + - - 1.402954 + - 4.799999999999999e-05 + - -1.168514 + - - 1.958392 + - 6.7e-05 + - 0.513805 + - - 6.7e-05 + - -1.958392 + - -0.513805 + - - 4.799999999999999e-05 + - -1.402954 + - 1.168514 + - - -1.958392 + - -6.7e-05 + - 0.513805 + - - -1.402954 + - -4.799999999999999e-05 + - -1.168514 + - - -4.799999999999999e-05 + - 1.402954 + - 1.168514 + - - -6.7e-05 + - 1.958392 + - -0.513805 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Cyclobutene.yml b/input/reference_sets/main/Cyclobutene.yml index 6c4da5a5ff..b355e9a4c8 100644 --- a/input/reference_sets/main/Cyclobutene.yml +++ b/input/reference_sets/main/Cyclobutene.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 39.63967001788855 + value: 39.639670017888534 class: ThermoData xyz_dict: coords: @@ -139,6 +139,70 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 38.30363916956424 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.696912 + - -0.7810159999999998 + - -2.9999999999999992e-06 + - - -0.696994 + - 0.780955 + - 4.0e-06 + - - 0.810214 + - 0.6656439999999999 + - 2.9999999999999992e-06 + - - 0.810284 + - -0.665547 + - -2.0e-06 + - - -1.137922 + - -1.2384509999999997 + - -0.887729 + - - -1.137922 + - -1.238459 + - 0.88772 + - - -1.138052 + - 1.238351 + - -0.887719 + - - -1.138051 + - 1.238343 + - 0.8877309999999999 + - - 1.596058 + - 1.410158 + - 5.9999999999999985e-06 + - - 1.596206 + - -1.409979 + - -5.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Cyclobutylamine.yml b/input/reference_sets/main/Cyclobutylamine.yml index 562d54a640..1ca3aee869 100644 --- a/input/reference_sets/main/Cyclobutylamine.yml +++ b/input/reference_sets/main/Cyclobutylamine.yml @@ -183,6 +183,90 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.468732153757069 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.879147 + - 0.104698 + - 0.102036 + - - -0.529503 + - 0.002139 + - -0.3950699999999999 + - - 0.4680649999999999 + - -1.080837 + - 0.097735 + - - 1.577205 + - -0.010107 + - 0.031813 + - - 0.475515 + - 1.070864 + - 0.069862 + - - -2.4618079999999996 + - -0.642039 + - -0.251977 + - - -1.893497 + - 0.051366 + - 1.112715 + - - -0.571225 + - -0.011486 + - -1.486953 + - - 0.583627 + - -1.987877 + - -0.496318 + - - 0.246903 + - -1.3583519999999996 + - 1.131487 + - - 2.319945 + - -0.002057 + - 0.8277989999999997 + - - 2.093471 + - -0.024038 + - -0.928614 + - - 0.257533 + - 1.374262 + - 1.096841 + - - 0.592472 + - 1.9641079999999997 + - -0.542475 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Cyclohexane.yml b/input/reference_sets/main/Cyclohexane.yml index b82e12eb7c..7a8092664b 100644 --- a/input/reference_sets/main/Cyclohexane.yml +++ b/input/reference_sets/main/Cyclohexane.yml @@ -25,7 +25,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -28.45623281443881 + value: -28.456232814438803 class: ThermoData xyz_dict: coords: @@ -227,6 +227,110 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.24170515561981 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.139201 + - -1.449772 + - 0.22980199999999995 + - - -1.325229 + - -0.604344 + - -0.229273 + - - -1.1859149999999998 + - 0.845534 + - 0.229653 + - - 0.1392 + - 1.449772 + - -0.22980199999999995 + - - 1.325228 + - 0.604344 + - 0.229273 + - - 1.185914 + - -0.845534 + - -0.229653 + - - -0.144843 + - -1.510271 + - 1.324119 + - - -0.237505 + - -2.472737 + - -0.141026 + - - -1.38082 + - -0.629758 + - -1.3235719999999997 + - - -2.26017 + - -1.030693 + - 0.141877 + - - -2.022731 + - 1.442014 + - -0.141279 + - - -1.2353699999999996 + - 0.8810679999999997 + - 1.323965 + - - 0.237504 + - 2.472737 + - 0.141026 + - - 0.144842 + - 1.510271 + - -1.324118 + - - 2.260169 + - 1.030694 + - -0.141877 + - - 1.3808189999999998 + - 0.629758 + - 1.3235719999999997 + - - 2.02273 + - -1.442014 + - 0.141279 + - - 1.2353699999999996 + - -0.8810679999999997 + - -1.323965 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Cyclohexanone.yml b/input/reference_sets/main/Cyclohexanone.yml index 731feabbbf..e98058ee71 100644 --- a/input/reference_sets/main/Cyclohexanone.yml +++ b/input/reference_sets/main/Cyclohexanone.yml @@ -24,7 +24,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -54.08428988016697 + value: -54.084289880166956 class: ThermoData xyz_dict: coords: @@ -216,6 +216,105 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -56.05528274234802 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.284125 + - -3.3e-05 + - 0.33878999999999987 + - - -1.152791 + - -1.9e-05 + - -0.07692299999999999 + - - -0.3897679999999999 + - 1.277635 + - -0.356396 + - - 1.002151 + - 1.257774 + - 0.285463 + - - 1.7765719999999998 + - 1.7e-05 + - -0.09568599999999998 + - - 1.002182 + - -1.25776 + - 0.28546 + - - -0.389737 + - -1.277653 + - -0.3564 + - - -0.279748 + - 1.357805 + - -1.444327 + - - -0.986901 + - 2.122754 + - -0.016442 + - - 0.894497 + - 1.299105 + - 1.373897 + - - 1.55316 + - 2.152863 + - -0.008821 + - - 1.962116 + - 2.0e-05 + - -1.175551 + - - 2.753711 + - 2.8e-05 + - 0.391532 + - - 0.894528 + - -1.299096 + - 1.373894 + - - 1.553212 + - -2.152835 + - -0.008826 + - - -0.279715 + - -1.357818 + - -1.44433 + - - -0.98685 + - -2.122787 + - -0.016448 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Cyclopentadiene.yml b/input/reference_sets/main/Cyclopentadiene.yml index 326cb1ad44..ef900d40d8 100644 --- a/input/reference_sets/main/Cyclopentadiene.yml +++ b/input/reference_sets/main/Cyclopentadiene.yml @@ -18,7 +18,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 34.085932053151765 + value: 34.08593205315176 class: ThermoData xyz_dict: coords: @@ -150,6 +150,75 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 33.47771576909874 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.006028 + - -1.210533 + - -2.9999999999999992e-06 + - - -1.1709899999999998 + - -0.285657 + - -2.0e-06 + - - -0.737131 + - 0.980996 + - 1.0e-06 + - - 0.727047 + - 0.988372 + - 1.0e-06 + - - 1.173651 + - -0.27384 + - -2.0e-06 + - - 0.009347 + - -1.867869 + - -0.876701 + - - 0.009347 + - -1.867871 + - 0.876694 + - - -2.199144 + - -0.616284 + - -2.0e-06 + - - -1.356303 + - 1.867147 + - 2.0e-06 + - - 1.3372479999999998 + - 1.880724 + - 2.0e-06 + - - 2.205089 + - -0.594073 + - -2.0e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Cyclopentanamine.yml b/input/reference_sets/main/Cyclopentanamine.yml index 6010bcaaba..767b59ee35 100644 --- a/input/reference_sets/main/Cyclopentanamine.yml +++ b/input/reference_sets/main/Cyclopentanamine.yml @@ -216,6 +216,105 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.729355708568622 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.624567 + - 0.00034999999999999994 + - 0.747214 + - - -0.876116 + - 0.000498 + - -0.508 + - - 0.083864 + - 1.189004 + - -0.530112 + - - 1.244587 + - 0.773163 + - 0.388834 + - - 1.244046 + - -0.7742499999999999 + - 0.3883209999999999 + - - 0.083026 + - -1.1886699999999997 + - -0.530893 + - - -2.219935 + - 0.8156 + - 0.80907 + - - -2.220511 + - -0.81452 + - 0.808534 + - - -1.5287249999999994 + - 0.001018 + - -1.391123 + - - 0.437025 + - 1.336525 + - -1.5538639999999995 + - - -0.395642 + - 2.118267 + - -0.21565299999999996 + - - 1.078907 + - 1.147584 + - 1.398129 + - - 2.192991 + - 1.185523 + - 0.043179 + - - 2.192158 + - -1.1870429999999998 + - 0.042385 + - - 1.078112 + - -1.149225 + - 1.3973689999999999 + - - 0.436079 + - -1.33577 + - -1.554743 + - - -0.397135 + - -2.1178 + - -0.21704 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Cyclopentane.yml b/input/reference_sets/main/Cyclopentane.yml index 2e41b4b97a..a953e1e41b 100644 --- a/input/reference_sets/main/Cyclopentane.yml +++ b/input/reference_sets/main/Cyclopentane.yml @@ -194,6 +194,95 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.81005663187698 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.8824029999999998 + - -0.952925 + - 0.010486 + - - -0.652796 + - -1.106832 + - 0.127222 + - - -1.2274369999999997 + - 0.265831 + - -0.239116 + - - -0.16092 + - 1.238913 + - 0.258132 + - - 1.146644 + - 0.559837 + - -0.155971 + - - 1.27783 + - -1.5140929999999997 + - -0.8367349999999998 + - - 1.377278 + - -1.342389 + - 0.900978 + - - -0.926743 + - -1.352848 + - 1.155595 + - - -1.042458 + - -1.905363 + - -0.504606 + - - -2.212467 + - 0.442917 + - 0.194489 + - - -1.325485 + - 0.356503 + - -1.325123 + - - -0.267101 + - 2.244598 + - -0.15063799999999997 + - - -0.215733 + - 1.3184469999999995 + - 1.348247 + - - 2.004248 + - 0.902511 + - 0.423651 + - - 1.355855 + - 0.789828 + - -1.2035749999999998 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Cyclopentanethiol.yml b/input/reference_sets/main/Cyclopentanethiol.yml index a8859353d8..23b8709daf 100644 --- a/input/reference_sets/main/Cyclopentanethiol.yml +++ b/input/reference_sets/main/Cyclopentanethiol.yml @@ -205,6 +205,100 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.696283143190229 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.128971 + - -0.000832 + - -0.027973999999999995 + - - -0.35207799999999995 + - -0.000308 + - -0.37954 + - - 0.434592 + - 1.195375 + - 0.154008 + - - 1.902351 + - 0.7762029999999999 + - -0.016349 + - - 1.902699 + - -0.776069 + - -0.016898 + - - 0.435126 + - -1.196019 + - 0.15315399999999998 + - - -2.019824 + - -0.001296 + - 1.308529 + - - -0.3093559999999999 + - 9.2e-05 + - -1.4731559999999995 + - - 0.184948 + - 2.125046 + - -0.356284 + - - 0.19501 + - 1.3291709999999997 + - 1.212812 + - - 2.295931 + - 1.15403 + - -0.9610669999999998 + - - 2.531098 + - 1.187239 + - 0.773152 + - - 2.296453 + - -1.153052 + - -0.961881 + - - 2.531625 + - -1.187382 + - 0.7723159999999999 + - - 0.1859 + - -2.125437 + - -0.357803 + - - 0.195602 + - -1.3306799999999999 + - 1.211862 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Cyclopentene.yml b/input/reference_sets/main/Cyclopentene.yml index e160ac9cf0..42d49903f0 100644 --- a/input/reference_sets/main/Cyclopentene.yml +++ b/input/reference_sets/main/Cyclopentene.yml @@ -20,7 +20,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 9.648056917492909 + value: 9.648056917492905 class: ThermoData xyz_dict: coords: @@ -172,6 +172,85 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.84871541597796 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -4.0999999999999994e-05 + - -1.218758 + - -0.139321 + - - -1.2274319999999996 + - -0.317679 + - 0.10378699999999999 + - - -0.662639 + - 1.069922 + - -0.04327 + - - 0.6627069999999999 + - 1.069879 + - -0.043275 + - - 1.227411 + - -0.31775899999999996 + - 0.103776 + - - -5.6e-05 + - -1.552602 + - -1.178475 + - - -6.7e-05 + - -2.109574 + - 0.488159 + - - -1.640435 + - -0.453331 + - 1.109463 + - - -2.039954 + - -0.522045 + - -0.596468 + - - -1.283061 + - 1.955324 + - -0.09856799999999998 + - - 1.283186 + - 1.95524 + - -0.098579 + - - 2.039914 + - -0.522177 + - -0.5964849999999999 + - - 1.640414 + - -0.453437 + - 1.109449 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Cycloprop-1-enyl.yml b/input/reference_sets/main/Cycloprop-1-enyl.yml index f16bb2e195..39af2ec71c 100644 --- a/input/reference_sets/main/Cycloprop-1-enyl.yml +++ b/input/reference_sets/main/Cycloprop-1-enyl.yml @@ -96,6 +96,50 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 125.14005758746009 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.826598 + - 0.170616 + - 0.0 + - - -0.761838 + - 0.343148 + - 0.0 + - - -0.272289 + - -0.828888 + - 0.0 + - - 1.3665049999999999 + - 0.391416 + - 0.917323 + - - 1.3665049999999999 + - 0.391416 + - -0.917323 + - - -1.4857879999999999 + - 1.133509 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Cycloprop-2-enyl.yml b/input/reference_sets/main/Cycloprop-2-enyl.yml index c2defeddec..23b7b95af1 100644 --- a/input/reference_sets/main/Cycloprop-2-enyl.yml +++ b/input/reference_sets/main/Cycloprop-2-enyl.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 116.36903412663393 + value: 116.3690341266339 class: ThermoData xyz_dict: coords: @@ -96,6 +96,50 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 114.56032411291649 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.417471 + - 0.01128 + - 0.652412 + - - -0.417471 + - 0.01128 + - -0.652412 + - - 0.8729889999999999 + - -0.140546 + - 0.0 + - - -0.979024 + - 0.071056 + - 1.568104 + - - -0.979024 + - 0.071056 + - -1.568104 + - - 1.73069 + - 0.530446 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Cyclopropane.yml b/input/reference_sets/main/Cyclopropane.yml index d973c1c501..d42aea04d3 100644 --- a/input/reference_sets/main/Cyclopropane.yml +++ b/input/reference_sets/main/Cyclopropane.yml @@ -128,6 +128,65 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 11.90566183578472 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.82741 + - -0.255608 + - 0.0 + - - -0.192291 + - 0.844361 + - 0.0 + - - -0.635044 + - -0.58871 + - 0.0 + - - 1.38716 + - -0.428508 + - 0.9091479999999998 + - - 1.38716 + - -0.428508 + - -0.9091479999999998 + - - -0.32239799999999996 + - 1.4155839999999997 + - 0.909161 + - - -0.32239799999999996 + - 1.4155839999999997 + - -0.909161 + - - -1.064702 + - -0.986967 + - 0.909147 + - - -1.064702 + - -0.986967 + - -0.909147 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Cyclopropanecarbonitrile.yml b/input/reference_sets/main/Cyclopropanecarbonitrile.yml index 98b23eef6b..870b435e9c 100644 --- a/input/reference_sets/main/Cyclopropanecarbonitrile.yml +++ b/input/reference_sets/main/Cyclopropanecarbonitrile.yml @@ -139,6 +139,70 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 45.93418185265438 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.237761 + - 0.22531599999999993 + - 0.0 + - - -1.148467 + - -0.137941 + - 0.0 + - - 0.217572 + - -0.581023 + - 0.0 + - - 1.251387 + - 0.230209 + - 0.745091 + - - 1.251387 + - 0.230209 + - -0.745091 + - - 0.331587 + - -1.656423 + - 0.0 + - - 2.018545 + - -0.32709 + - 1.263627 + - - 0.905179 + - 1.118239 + - 1.2543 + - - 0.905179 + - 1.118239 + - -1.2543 + - - 2.018545 + - -0.32709 + - -1.263627 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Cyclopropene.yml b/input/reference_sets/main/Cyclopropene.yml index 718ef2af32..5d6c159d01 100644 --- a/input/reference_sets/main/Cyclopropene.yml +++ b/input/reference_sets/main/Cyclopropene.yml @@ -106,6 +106,55 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 68.15626768419136 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.860182 + - -1.0e-06 + - 0.0 + - - -0.49910899999999997 + - -1.0e-06 + - -0.642064 + - - -0.49910899999999997 + - -1.0e-06 + - 0.642064 + - - 1.454624 + - 0.91227 + - 0.0 + - - 1.454624 + - -0.912272 + - 0.0 + - - -1.041379 + - -1.0e-06 + - -1.570113 + - - -1.041379 + - -1.0e-06 + - 1.570113 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Cyclopropenylidene.yml b/input/reference_sets/main/Cyclopropenylidene.yml index a0da3aca8c..19b0aae8c7 100644 --- a/input/reference_sets/main/Cyclopropenylidene.yml +++ b/input/reference_sets/main/Cyclopropenylidene.yml @@ -84,6 +84,45 @@ calculated_data: - C - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 117.54944753776037 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.659121 + - 0.0 + - 0.320495 + - - 0.0 + - 0.0 + - -0.925533 + - - -0.659121 + - 0.0 + - 0.320495 + - - 1.59379 + - 0.0 + - 0.857913 + - - -1.59379 + - 0.0 + - 0.857913 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Diazenyl.yml b/input/reference_sets/main/Diazenyl.yml index e06a833341..086cacc22c 100644 --- a/input/reference_sets/main/Diazenyl.yml +++ b/input/reference_sets/main/Diazenyl.yml @@ -63,6 +63,35 @@ calculated_data: - N - N - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 59.534194320664646 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.654602 + - -0.053468 + - 0.0 + - - -0.492461 + - 0.149837 + - 0.0 + - - -1.132542 + - -0.6844129999999998 + - 0.0 + isotopes: + - 14 + - 14 + - 1 + symbols: + - N + - N + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Diazynium.yml b/input/reference_sets/main/Diazynium.yml index 01d94a096f..614402e1c7 100644 --- a/input/reference_sets/main/Diazynium.yml +++ b/input/reference_sets/main/Diazynium.yml @@ -62,6 +62,35 @@ calculated_data: - N - N - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 252.26152078675088 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.645508 + - - 0.0 + - 0.0 + - -0.43719 + - - 0.0 + - 0.0 + - -1.471903 + isotopes: + - 14 + - 14 + - 1 + symbols: + - N + - N + - H charge: 1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dichlorine.yml b/input/reference_sets/main/Dichlorine.yml index 8a928641be..dd28bb66e8 100644 --- a/input/reference_sets/main/Dichlorine.yml +++ b/input/reference_sets/main/Dichlorine.yml @@ -9,7 +9,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.22918524521785433 + value: 0.2291852452178543 class: ThermoData xyz_dict: coords: @@ -51,6 +51,30 @@ calculated_data: symbols: - Cl - Cl + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.7615676446049643 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.994603 + - - 0.0 + - 0.0 + - -0.994603 + isotopes: + - 35 + - 35 + symbols: + - Cl + - Cl charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dichloroacetylene.yml b/input/reference_sets/main/Dichloroacetylene.yml index f9316a71d6..2d7e82ef5a 100644 --- a/input/reference_sets/main/Dichloroacetylene.yml +++ b/input/reference_sets/main/Dichloroacetylene.yml @@ -73,6 +73,40 @@ calculated_data: - C - C - Cl + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 56.59161104452368 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.231742 + - 0.00015599999999999997 + - 5.0e-06 + - - 0.5977629999999999 + - 6.3e-05 + - 5.0e-06 + - - -0.5977969999999999 + - -5.0e-06 + - 5.9999999999999985e-06 + - - -2.231776 + - -9.8e-05 + - 5.9999999999999985e-06 + isotopes: + - 35 + - 12 + - 12 + - 35 + symbols: + - Cl + - C + - C + - Cl charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dichloromethane.yml b/input/reference_sets/main/Dichloromethane.yml index 55c5e70a5c..3d55a8289f 100644 --- a/input/reference_sets/main/Dichloromethane.yml +++ b/input/reference_sets/main/Dichloromethane.yml @@ -84,6 +84,45 @@ calculated_data: - Cl - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -22.97962471200278 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.765263 + - - -1.473822 + - 0.0 + - -0.213773 + - - 1.473822 + - 0.0 + - -0.213773 + - - 0.0 + - -0.896455 + - 1.3748589999999996 + - - 0.0 + - 0.896455 + - 1.3748589999999996 + isotopes: + - 12 + - 35 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - Cl + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dichloromethyl.yml b/input/reference_sets/main/Dichloromethyl.yml index c38c50b4a0..46febaf38c 100644 --- a/input/reference_sets/main/Dichloromethyl.yml +++ b/input/reference_sets/main/Dichloromethyl.yml @@ -74,6 +74,40 @@ calculated_data: - Cl - Cl - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 18.53778203867174 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.092504 + - -0.679433 + - 0.0 + - - -0.013481 + - 0.167643 + - -1.465613 + - - -0.013481 + - 0.167643 + - 1.465613 + - - -0.195719 + - -1.718948 + - 0.0 + isotopes: + - 12 + - 35 + - 35 + - 1 + symbols: + - C + - Cl + - Cl + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dichloromethylene.yml b/input/reference_sets/main/Dichloromethylene.yml index 2945fa58b7..27f50be47a 100644 --- a/input/reference_sets/main/Dichloromethylene.yml +++ b/input/reference_sets/main/Dichloromethylene.yml @@ -63,6 +63,35 @@ calculated_data: - C - Cl - Cl + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 54.78538735311507 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.8408719999999998 + - - -1.398072 + - 0.0 + - -0.148004 + - - 1.398072 + - 0.0 + - -0.148004 + isotopes: + - 12 + - 35 + - 35 + symbols: + - C + - Cl + - Cl charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Diethyl sulfoxide.yml b/input/reference_sets/main/Diethyl sulfoxide.yml index d0424904b1..a7a7495603 100644 --- a/input/reference_sets/main/Diethyl sulfoxide.yml +++ b/input/reference_sets/main/Diethyl sulfoxide.yml @@ -205,6 +205,100 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -46.70831917214435 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.690131 + - 0.111319 + - -0.054309 + - - 1.353082 + - 0.776991 + - 0.222091 + - - 1.0e-06 + - -0.254556 + - -0.401693 + - - 0.0 + - -1.4978209999999998 + - 0.404627 + - - -1.35308 + - 0.776992 + - 0.222091 + - - -2.690129 + - 0.111321 + - -0.054309 + - - 2.862276 + - -0.0030949999999999992 + - -1.125845 + - - 2.724817 + - -0.8757479999999999 + - 0.406806 + - - 3.501563 + - 0.711863 + - 0.358117 + - - 1.187464 + - 0.905925 + - 1.294018 + - - 1.271088 + - 1.747673 + - -0.272772 + - - -1.271086 + - 1.747674 + - -0.272772 + - - -1.187463 + - 0.905925 + - 1.294018 + - - -2.724816 + - -0.875747 + - 0.406806 + - - -3.501562 + - 0.711865 + - 0.3581159999999999 + - - -2.862275 + - -0.003093 + - -1.125845 + isotopes: + - 12 + - 12 + - 32 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Diethylhydroxylamine.yml b/input/reference_sets/main/Diethylhydroxylamine.yml index 9de1c18967..f9934e9075 100644 --- a/input/reference_sets/main/Diethylhydroxylamine.yml +++ b/input/reference_sets/main/Diethylhydroxylamine.yml @@ -216,6 +216,105 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -27.57319670570578 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.0e-05 + - 1.3117759999999998 + - -0.362443 + - - 4.0e-06 + - 0.006548 + - 0.21849 + - - -1.205843 + - -0.659873 + - -0.25402 + - - -2.464632 + - -0.037286 + - 0.317015 + - - 1.205865 + - -0.659835 + - -0.254037 + - - 2.464643 + - -0.037209 + - 0.316982 + - - -2.6e-05 + - 1.896752 + - 0.3967819999999999 + - - -1.127878 + - -1.700476 + - 0.068574 + - - -1.2415899999999997 + - -0.654037 + - -1.3538459999999999 + - - -3.343711 + - -0.595008 + - -0.009482 + - - -2.5742309999999997 + - 0.9931409999999998 + - -0.020389 + - - -2.435044 + - -0.046259999999999996 + - 1.407915 + - - 1.127937 + - -1.7004409999999996 + - 0.068555 + - - 1.241598 + - -0.653996 + - -1.353864 + - - 3.343735 + - -0.594902 + - -0.00953 + - - 2.574203 + - 0.9932229999999997 + - -0.020419 + - - 2.435071 + - -0.046189 + - 1.4078829999999998 + isotopes: + - 16 + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Difluorine.yml b/input/reference_sets/main/Difluorine.yml index 32e85200b5..133ddee6db 100644 --- a/input/reference_sets/main/Difluorine.yml +++ b/input/reference_sets/main/Difluorine.yml @@ -51,6 +51,30 @@ calculated_data: symbols: - F - F + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.7149403342483678 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.6881929999999999 + - - 0.0 + - 0.0 + - -0.6881929999999999 + isotopes: + - 19 + - 19 + symbols: + - F + - F charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Difluorodichloromethane.yml b/input/reference_sets/main/Difluorodichloromethane.yml index 905a17ad53..9ace894b3a 100644 --- a/input/reference_sets/main/Difluorodichloromethane.yml +++ b/input/reference_sets/main/Difluorodichloromethane.yml @@ -84,6 +84,45 @@ calculated_data: - F - Cl - Cl + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -119.01987683382534 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -0.340628 + - - 0.0 + - 1.07315 + - -1.118995 + - - 0.0 + - -1.07315 + - -1.118995 + - - -1.458935 + - 0.0 + - 0.653929 + - - 1.458935 + - 0.0 + - 0.653929 + isotopes: + - 12 + - 19 + - 19 + - 35 + - 35 + symbols: + - C + - F + - F + - Cl + - Cl charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Difluorodioxidane.yml b/input/reference_sets/main/Difluorodioxidane.yml index 55a4e6f100..27a53a1306 100644 --- a/input/reference_sets/main/Difluorodioxidane.yml +++ b/input/reference_sets/main/Difluorodioxidane.yml @@ -73,6 +73,40 @@ calculated_data: - O - O - F + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.475746833287486 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.444276 + - -0.119877 + - 0.473494 + - - 0.498782 + - 0.373442 + - -0.532721 + - - -0.498782 + - -0.373442 + - -0.532721 + - - -1.444276 + - 0.119877 + - 0.473494 + isotopes: + - 19 + - 16 + - 16 + - 19 + symbols: + - F + - O + - O + - F charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Difluoromethylene.yml b/input/reference_sets/main/Difluoromethylene.yml index 4ce456e82f..54cb16dd20 100644 --- a/input/reference_sets/main/Difluoromethylene.yml +++ b/input/reference_sets/main/Difluoromethylene.yml @@ -63,6 +63,35 @@ calculated_data: - C - F - F + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -46.59936998583956 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.593593 + - - -1.026903 + - 0.0 + - -0.19732399999999997 + - - 1.026903 + - 0.0 + - -0.19732399999999997 + isotopes: + - 12 + - 19 + - 19 + symbols: + - C + - F + - F charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Difluorophosgene.yml b/input/reference_sets/main/Difluorophosgene.yml index b02c5501c4..7ecc284daa 100644 --- a/input/reference_sets/main/Difluorophosgene.yml +++ b/input/reference_sets/main/Difluorophosgene.yml @@ -73,6 +73,40 @@ calculated_data: - F - F - O + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -147.21655857522208 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.14146 + - 0.0 + - 0.0 + - - -0.628715 + - 1.058647 + - 0.0 + - - -0.628721 + - -1.058643 + - 0.0 + - - 1.309647 + - -2.9999999999999992e-06 + - 0.0 + isotopes: + - 12 + - 19 + - 19 + - 16 + symbols: + - C + - F + - F + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml b/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml index e258f0bb70..a0610a1bfd 100644 --- a/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml +++ b/input/reference_sets/main/Dihydro-2-(3H)-thiophenone.yml @@ -161,6 +161,80 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -42.716734717756744 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.189749 + - 0.173054 + - -0.043169 + - - 0.997497 + - 0.184194 + - 0.026104999999999996 + - - 0.116623 + - 1.413391 + - 0.18517499999999998 + - - -1.2814999999999999 + - 1.054694 + - -0.288063 + - - -1.563086 + - -0.371651 + - 0.186169 + - - -0.01271 + - -1.288719 + - -0.031105999999999998 + - - 0.12096699999999998 + - 1.6643359999999996 + - 1.250872 + - - 0.570911 + - 2.244285 + - -0.352214 + - - -2.03507 + - 1.744385 + - 0.093393 + - - -1.320247 + - 1.086648 + - -1.378665 + - - -2.346679 + - -0.8541099999999998 + - -0.39462 + - - -1.847335 + - -0.394071 + - 1.238863 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml b/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml index 137c461dde..19379cc5dc 100644 --- a/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml +++ b/input/reference_sets/main/Dihydro-3-(2H)-thiophenone.yml @@ -161,6 +161,80 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -34.05813137036045 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.349334 + - -0.27496 + - -0.005479 + - - 1.166494 + - -0.082685 + - -0.001674 + - - 0.141852 + - -1.199498 + - -0.191939 + - - -1.491472 + - -0.499227 + - 0.125853 + - - -0.9270639999999998 + - 1.17848 + - -0.306025 + - - 0.507219 + - 1.2726909999999996 + - 0.186712 + - - 0.231905 + - -1.574576 + - -1.2142329999999997 + - - 0.35838 + - -2.01842 + - 0.491643 + - - -0.987154 + - 1.323502 + - -1.385544 + - - -1.589894 + - 1.894115 + - 0.17527 + - - 0.527426 + - 1.481537 + - 1.260423 + - - 1.096275 + - 2.040677 + - -0.313929 + isotopes: + - 16 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dihydrogen.yml b/input/reference_sets/main/Dihydrogen.yml index 198d2fec63..a23ed62a94 100644 --- a/input/reference_sets/main/Dihydrogen.yml +++ b/input/reference_sets/main/Dihydrogen.yml @@ -9,7 +9,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -0.6262971425965874 + value: -0.6262971425965872 class: ThermoData xyz_dict: coords: @@ -51,6 +51,30 @@ calculated_data: symbols: - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.7686160220577598 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.372078 + - - 0.0 + - 0.0 + - -0.372078 + isotopes: + - 1 + - 1 + symbols: + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dimethoxymethane.yml b/input/reference_sets/main/Dimethoxymethane.yml index b2ea756ef8..22931199c8 100644 --- a/input/reference_sets/main/Dimethoxymethane.yml +++ b/input/reference_sets/main/Dimethoxymethane.yml @@ -172,6 +172,85 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -83.39726252469126 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.787564 + - -0.568303 + - 0.23660999999999996 + - - -0.973087 + - 0.17191099999999995 + - -0.644383 + - - 7.0e-06 + - 0.9315239999999999 + - 1.3e-05 + - - 0.97309 + - 0.17188 + - 0.64439 + - - 1.7875579999999998 + - -0.568321 + - -0.236623 + - - -2.538911 + - -1.071654 + - -0.369126 + - - -2.28931 + - 0.091633 + - 0.9552309999999999 + - - -1.209836 + - -1.31347 + - 0.7906469999999998 + - - -0.446353 + - 1.556643 + - 0.782132 + - - 0.44637599999999994 + - 1.556656 + - -0.782091 + - - 1.209819 + - -1.313461 + - -0.790684 + - - 2.289318 + - 0.091628 + - -0.9552219999999998 + - - 2.538893 + - -1.071704 + - 0.36910099999999996 + isotopes: + - 12 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dimethyl disulfide.yml b/input/reference_sets/main/Dimethyl disulfide.yml index c852f428cc..5c191899e3 100644 --- a/input/reference_sets/main/Dimethyl disulfide.yml +++ b/input/reference_sets/main/Dimethyl disulfide.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -7.651250857255671 + value: -7.651250857255669 class: ThermoData xyz_dict: coords: @@ -139,6 +139,70 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -7.7901559893916446 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.824 + - -0.803779 + - 0.377765 + - - 0.8975979999999999 + - 0.4918589999999999 + - -0.479731 + - - -0.897592 + - 0.491867 + - 0.479727 + - - -1.824012 + - -0.8037489999999998 + - -0.377782 + - - 2.818224 + - -0.817826 + - -0.071373 + - - 1.358446 + - -1.777941 + - 0.237821 + - - 1.909394 + - -0.575492 + - 1.43821 + - - -1.9094019999999996 + - -0.57545 + - -1.4382249999999999 + - - -1.358472 + - -1.7779189999999996 + - -0.23784699999999998 + - - -2.818236 + - -0.817786 + - 0.071356 + isotopes: + - 12 + - 32 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - S + - C + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dimethyl ester sulfurous acid.yml b/input/reference_sets/main/Dimethyl ester sulfurous acid.yml index 0bfc0bdcd3..7a4a8cb009 100644 --- a/input/reference_sets/main/Dimethyl ester sulfurous acid.yml +++ b/input/reference_sets/main/Dimethyl ester sulfurous acid.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -108.89290733572544 + value: -108.89290733572541 class: ThermoData xyz_dict: coords: @@ -161,6 +161,80 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -107.39719314747659 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.533592 + - 1.7041879999999996 + - -0.234807 + - - 0.020684 + - 0.503314 + - 0.361046 + - - 0.7617069999999999 + - -0.766277 + - -0.346956 + - - 2.127041 + - -0.929491 + - 0.028872 + - - -1.3803949999999998 + - 0.241251 + - -0.3768099999999999 + - - -2.135289 + - -0.8781109999999999 + - 0.085344 + - - 2.439034 + - -1.894099 + - -0.3641799999999999 + - - 2.740626 + - -0.138198 + - -0.404019 + - - 2.241724 + - -0.9306569999999997 + - 1.117068 + - - -2.12003 + - -0.941082 + - 1.176775 + - - -3.1561469999999994 + - -0.7154839999999999 + - -0.251316 + - - -1.742507 + - -1.801061 + - -0.341914 + isotopes: + - 16 + - 32 + - 16 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - S + - O + - C + - O + - C + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dimethyl ether.yml b/input/reference_sets/main/Dimethyl ether.yml index e8bdaa642a..7e4ebdcae9 100644 --- a/input/reference_sets/main/Dimethyl ether.yml +++ b/input/reference_sets/main/Dimethyl ether.yml @@ -128,6 +128,65 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -43.697785422564856 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.163897 + - -0.19562899999999997 + - -4.9999999999999996e-05 + - - 0.0 + - 0.58295 + - -2.4999999999999998e-05 + - - -1.163897 + - -0.19562899999999997 + - 4.4e-05 + - - 1.219236 + - -0.8368699999999998 + - 0.890358 + - - 2.015483 + - 0.483331 + - -0.000104 + - - 1.219163 + - -0.8369219999999999 + - -0.8904229999999999 + - - -1.219164 + - -0.8368699999999998 + - 0.890455 + - - -1.2192339999999997 + - -0.8369229999999998 + - -0.890325 + - - -2.015483 + - 0.483331 + - 5.7e-05 + isotopes: + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dimethyl sulfate.yml b/input/reference_sets/main/Dimethyl sulfate.yml index beb503b755..7d05e3a7e1 100644 --- a/input/reference_sets/main/Dimethyl sulfate.yml +++ b/input/reference_sets/main/Dimethyl sulfate.yml @@ -172,6 +172,85 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -160.22415824211805 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.9190889999999998 + - -1.15157 + - -0.03836 + - - -0.9352999999999999 + - -0.423866 + - -0.7882209999999998 + - - 2.9999999999999992e-06 + - 0.564188 + - 2.9999999999999992e-06 + - - -0.743312 + - 1.242692 + - 0.993998 + - - 0.743325 + - 1.242687 + - -0.993992 + - - 0.935298 + - -0.423875 + - 0.7882259999999998 + - - 1.919078 + - -1.15159 + - 0.038364 + - - -2.4448619999999996 + - -1.758895 + - -0.769646 + - - -2.6044559999999994 + - -0.461221 + - 0.44976899999999986 + - - -1.435965 + - -1.7889379999999997 + - 0.703135 + - - 2.604449 + - -0.461249 + - -0.44977 + - - 2.444848 + - -1.758916 + - 0.769651 + - - 1.435946 + - -1.788958 + - -0.703126 + isotopes: + - 12 + - 16 + - 32 + - 16 + - 16 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - S + - O + - O + - O + - C + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dimethyl sulfide.yml b/input/reference_sets/main/Dimethyl sulfide.yml index 0a69c45282..44ecf3e686 100644 --- a/input/reference_sets/main/Dimethyl sulfide.yml +++ b/input/reference_sets/main/Dimethyl sulfide.yml @@ -128,6 +128,65 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -10.02572301759838 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.372226 + - -0.512478 + - -1.1e-05 + - - 0.0 + - 0.6523969999999998 + - 0.000484 + - - -1.372226 + - -0.512478 + - 4.4e-05 + - - 1.354162 + - -1.140756 + - 0.89123 + - - 2.292212 + - 0.07053 + - 0.000205 + - - 1.354127 + - -1.14004 + - -0.891755 + - - -1.3541609999999997 + - -1.140041 + - -0.8916999999999999 + - - -2.292213 + - 0.07053 + - 0.000295 + - - -1.354127 + - -1.140756 + - 0.891284 + isotopes: + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - C + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dimethyl sulfoxide.yml b/input/reference_sets/main/Dimethyl sulfoxide.yml index 9f289f2a38..2879029ccf 100644 --- a/input/reference_sets/main/Dimethyl sulfoxide.yml +++ b/input/reference_sets/main/Dimethyl sulfoxide.yml @@ -139,6 +139,70 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -35.027074050175166 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.34394 + - -0.796097 + - 0.183054 + - - -9.0e-06 + - 0.232366 + - -0.436828 + - - -7.2e-05 + - 1.467519 + - 0.374769 + - - 1.344026 + - -0.7959609999999998 + - 0.183055 + - - -2.271758 + - -0.280644 + - -0.059203 + - - -1.323164 + - -1.770141 + - -0.306458 + - - -1.247709 + - -0.896894 + - 1.264338 + - - 1.247804 + - -0.896767 + - 1.264339 + - - 1.3233499999999998 + - -1.770007 + - -0.306457 + - - 2.271792 + - -0.280413 + - -0.0592 + isotopes: + - 12 + - 32 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - O + - C + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dimethylamine.yml b/input/reference_sets/main/Dimethylamine.yml index 1baeef3b71..0b173224f6 100644 --- a/input/reference_sets/main/Dimethylamine.yml +++ b/input/reference_sets/main/Dimethylamine.yml @@ -139,6 +139,70 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.7020986599607943 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2069359999999998 + - -0.222821 + - 0.020088 + - - -2.0e-06 + - 0.56111 + - -0.142136 + - - -1.20694 + - -0.222811 + - 0.020137 + - - 2.082272 + - 0.423357 + - -0.055676 + - - 1.258096 + - -0.7672669999999999 + - 0.977233 + - - 1.270102 + - -0.9621859999999998 + - -0.782189 + - - 1.4e-05 + - 1.330061 + - 0.512549 + - - -1.270145 + - -0.9621759999999998 + - -0.782138 + - - -1.258066 + - -0.767257 + - 0.977283 + - - -2.082275 + - 0.42337299999999994 + - -0.055591 + isotopes: + - 12 + - 14 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dinitrogen pentoxide.yml b/input/reference_sets/main/Dinitrogen pentoxide.yml index e7bfbd5c8c..ce035b42c2 100644 --- a/input/reference_sets/main/Dinitrogen pentoxide.yml +++ b/input/reference_sets/main/Dinitrogen pentoxide.yml @@ -106,6 +106,55 @@ calculated_data: - N - O - O + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.789387961880181 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.146287 + - -0.9829409999999998 + - 0.723058 + - - 1.227742 + - 0.014436999999999997 + - 0.095588 + - - 2.131156 + - 0.563578 + - -0.42659 + - - 0.001362 + - 0.813827 + - -0.01577 + - - -1.2276969999999998 + - 0.01483 + - -0.096143 + - - -1.149634 + - -1.006355 + - -0.684533 + - - -2.129221 + - 0.5867879999999998 + - 0.404356 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O + - N + - O + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dinitrogen tetraoxide.yml b/input/reference_sets/main/Dinitrogen tetraoxide.yml index 56e07670cd..cf71ff2320 100644 --- a/input/reference_sets/main/Dinitrogen tetraoxide.yml +++ b/input/reference_sets/main/Dinitrogen tetraoxide.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 2.3296792689337917 + value: 2.329679268933791 class: ThermoData xyz_dict: coords: @@ -95,6 +95,50 @@ calculated_data: - N - O - O + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.094706070657723 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.321966 + - -1.08569 + - 0.0 + - - 0.86507 + - 0.000875 + - 0.0 + - - 1.319597 + - 1.088437 + - 0.0 + - - -0.864843 + - -0.000987 + - 0.0 + - - -1.31937 + - -1.088549 + - 0.0 + - - -1.321739 + - 1.085578 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - N + - O + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dinitrogen trioxide.yml b/input/reference_sets/main/Dinitrogen trioxide.yml index dd70ad28a1..89b37e45bf 100644 --- a/input/reference_sets/main/Dinitrogen trioxide.yml +++ b/input/reference_sets/main/Dinitrogen trioxide.yml @@ -84,6 +84,45 @@ calculated_data: - N - O - O + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.178310041846068 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.576521 + - -1.219723 + - 0.0 + - - -0.610565 + - -0.029548 + - 0.0 + - - 1.003449 + - 0.721935 + - 0.0 + - - 1.757006 + - -0.120125 + - 0.0 + - - -1.5245439999999995 + - 0.7340989999999998 + - 0.0 + isotopes: + - 16 + - 14 + - 14 + - 16 + - 16 + symbols: + - O + - N + - N + - O + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dinitrogen.yml b/input/reference_sets/main/Dinitrogen.yml index 888c4e279f..2faa348ccc 100644 --- a/input/reference_sets/main/Dinitrogen.yml +++ b/input/reference_sets/main/Dinitrogen.yml @@ -51,6 +51,30 @@ calculated_data: symbols: - N - N + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 4.256211156569543 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.543939 + - - 0.0 + - 0.0 + - -0.543939 + isotopes: + - 14 + - 14 + symbols: + - N + - N charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dioxidanide.yml b/input/reference_sets/main/Dioxidanide.yml index 3c31187b0e..c3ecce38c7 100644 --- a/input/reference_sets/main/Dioxidanide.yml +++ b/input/reference_sets/main/Dioxidanide.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -10.142724471333693 + value: -10.14272447133369 class: ThermoData xyz_dict: coords: @@ -62,6 +62,35 @@ calculated_data: - O - O - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -10.552413278146735 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.686212 + - 0.11880899999999997 + - 0.0 + - - -0.7980009999999998 + - -0.019565 + - 0.0 + - - 0.9287039999999998 + - -0.807907 + - 0.0 + isotopes: + - 16 + - 16 + - 1 + symbols: + - O + - O + - H charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dioxidanyl.yml b/input/reference_sets/main/Dioxidanyl.yml index a6c0988667..9ac5d0b58d 100644 --- a/input/reference_sets/main/Dioxidanyl.yml +++ b/input/reference_sets/main/Dioxidanyl.yml @@ -63,6 +63,35 @@ calculated_data: - O - O - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.4991746908031215 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.590627 + - 0.122252 + - 0.0 + - - -0.710278 + - -0.026683999999999996 + - 0.0 + - - 0.959805 + - -0.777002 + - 0.0 + isotopes: + - 16 + - 16 + - 1 + symbols: + - O + - O + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dioxirane.yml b/input/reference_sets/main/Dioxirane.yml index 67e214167b..72b6885a3f 100644 --- a/input/reference_sets/main/Dioxirane.yml +++ b/input/reference_sets/main/Dioxirane.yml @@ -84,6 +84,45 @@ calculated_data: - O - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.4028065603914195 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.728313 + - -3.4e-05 + - 0.0 + - - -0.435566 + - 0.734462 + - 0.0 + - - -0.43563599999999997 + - -0.734418 + - 0.0 + - - 1.3007089999999997 + - -6.099999999999999e-05 + - -0.927104 + - - 1.3007089999999997 + - -6.099999999999999e-05 + - 0.927104 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dioxygen.yml b/input/reference_sets/main/Dioxygen.yml index cb0934fae8..6d897220af 100644 --- a/input/reference_sets/main/Dioxygen.yml +++ b/input/reference_sets/main/Dioxygen.yml @@ -52,6 +52,30 @@ calculated_data: symbols: - O - O + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.410656561214198 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.597272 + - - 0.0 + - 0.0 + - -0.597272 + isotopes: + - 16 + - 16 + symbols: + - O + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Dioxymethyl.yml b/input/reference_sets/main/Dioxymethyl.yml index 801a372593..785c84be29 100644 --- a/input/reference_sets/main/Dioxymethyl.yml +++ b/input/reference_sets/main/Dioxymethyl.yml @@ -84,6 +84,45 @@ calculated_data: - C - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 27.418582772430387 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1671019999999999 + - -0.178459 + - 0.0 + - - -0.000593 + - 0.454882 + - 0.0 + - - -1.05417 + - -0.210557 + - 0.0 + - - -0.9945149999999998 + - -1.293631 + - 0.0 + - - -1.968855 + - 0.366773 + - 0.0 + isotopes: + - 16 + - 16 + - 12 + - 1 + - 1 + symbols: + - O + - O + - C + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Disulfur monoxide.yml b/input/reference_sets/main/Disulfur monoxide.yml index b29119725b..6d7e41c35e 100644 --- a/input/reference_sets/main/Disulfur monoxide.yml +++ b/input/reference_sets/main/Disulfur monoxide.yml @@ -62,6 +62,35 @@ calculated_data: - S - S - O + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -9.379874534893606 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2740459999999996 + - -0.165447 + - 0.0 + - - -0.498911 + - 0.441958 + - 0.0 + - - -1.5499379999999996 + - -0.553536 + - 0.0 + isotopes: + - 32 + - 32 + - 16 + symbols: + - S + - S + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Disulfur.yml b/input/reference_sets/main/Disulfur.yml index e70bf334a6..6383936a2d 100644 --- a/input/reference_sets/main/Disulfur.yml +++ b/input/reference_sets/main/Disulfur.yml @@ -52,6 +52,30 @@ calculated_data: symbols: - S - S + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 27.228381858957242 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.9421679999999998 + - - 0.0 + - 0.0 + - -0.9421679999999998 + isotopes: + - 32 + - 32 + symbols: + - S + - S charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ethane.yml b/input/reference_sets/main/Ethane.yml index 287c54bd63..22e3ced4eb 100644 --- a/input/reference_sets/main/Ethane.yml +++ b/input/reference_sets/main/Ethane.yml @@ -117,6 +117,60 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.148073323652795 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.761393 + - 1.1e-05 + - -3.8e-05 + - - 0.761393 + - -1.1e-05 + - 3.8e-05 + - - -1.157191 + - 0.043128 + - -1.016256 + - - -1.157288 + - -0.901594 + - 0.470699 + - - -1.157261 + - 0.858524 + - 0.545366 + - - 1.157288 + - 0.901594 + - -0.470699 + - - 1.157261 + - -0.858524 + - -0.545366 + - - 1.157191 + - -0.043128 + - 1.016256 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ethanedithioamide.yml b/input/reference_sets/main/Ethanedithioamide.yml index 5c97f144b8..b5578cd49b 100644 --- a/input/reference_sets/main/Ethanedithioamide.yml +++ b/input/reference_sets/main/Ethanedithioamide.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 24.40122689474569 + value: 24.401226894745683 class: ThermoData xyz_dict: coords: @@ -139,6 +139,70 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.96729758529732 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.146382 + - -0.229677 + - 2.7e-05 + - - 0.63404 + - 0.4314289999999999 + - 2.1e-05 + - - 0.38596 + - 1.729615 + - 1.7e-05 + - - -0.63405 + - -0.431432 + - 2.1e-05 + - - -0.385969 + - -1.729618 + - 1.7e-05 + - - -2.146392 + - 0.229674 + - 2.7e-05 + - - 1.147732 + - 2.383677 + - 1.8e-05 + - - -0.580367 + - 2.03439 + - 1.6e-05 + - - 0.580358 + - -2.034393 + - 1.6e-05 + - - -1.147741 + - -2.38368 + - 1.8e-05 + isotopes: + - 32 + - 12 + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - N + - C + - N + - S + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ethanethiol.yml b/input/reference_sets/main/Ethanethiol.yml index 60a48dd3c3..e1bba95d8a 100644 --- a/input/reference_sets/main/Ethanethiol.yml +++ b/input/reference_sets/main/Ethanethiol.yml @@ -128,6 +128,65 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -12.145366117368892 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.633765 + - -0.34993899999999994 + - -0.054751 + - - 0.491183 + - 0.639901 + - 0.090336 + - - -1.160338 + - -0.09847 + - -0.080283 + - - 1.585414 + - -0.863479 + - -1.015278 + - - 1.59913 + - -1.104868 + - 0.7327719999999999 + - - 2.594614 + - 0.16537299999999996 + - 0.015805 + - - 0.531146 + - 1.392539 + - -0.6984269999999998 + - - 0.545898 + - 1.1699099999999998 + - 1.041013 + - - -1.074737 + - -0.926165 + - 0.969794 + isotopes: + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ethanol.yml b/input/reference_sets/main/Ethanol.yml index 00ff611038..27124dbc5c 100644 --- a/input/reference_sets/main/Ethanol.yml +++ b/input/reference_sets/main/Ethanol.yml @@ -128,6 +128,65 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -54.51493644492511 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.216716 + - -0.22325899999999999 + - -9.0e-06 + - - -0.085669 + - 0.5432 + - -3.0e-05 + - - -1.149334 + - -0.3916269999999999 + - 7.399999999999997e-05 + - - 1.284835 + - -0.858023 + - 0.884353 + - - 1.284782 + - -0.858162 + - -0.884276 + - - 2.06337 + - 0.46519799999999994 + - -8.899999999999998e-05 + - - -0.138488 + - 1.189274 + - 0.885598 + - - -0.138541 + - 1.189136 + - -0.885757 + - - -1.980237 + - 0.083842 + - 6.5e-05 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ethenol.yml b/input/reference_sets/main/Ethenol.yml index 74b836213e..652b0ac3b7 100644 --- a/input/reference_sets/main/Ethenol.yml +++ b/input/reference_sets/main/Ethenol.yml @@ -106,6 +106,55 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.464809924012247 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.193312 + - -0.208466 + - 0.0 + - - 0.035888 + - 0.437119 + - 0.0 + - - -1.19933 + - -0.111074 + - 0.0 + - - 1.251243 + - -1.291036 + - 0.0 + - - 2.118568 + - 0.3475979999999999 + - 0.0 + - - -0.024479999999999995 + - 1.5185919999999997 + - 0.0 + - - -1.125289 + - -1.068822 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ethoxy.yml b/input/reference_sets/main/Ethoxy.yml index 14e2a3aced..9e11a6ba66 100644 --- a/input/reference_sets/main/Ethoxy.yml +++ b/input/reference_sets/main/Ethoxy.yml @@ -118,6 +118,60 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -37.849940959099335 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1740609999999998 + - -0.206667 + - -2.9999999999999992e-06 + - - -0.223215 + - 0.47957099999999997 + - 4.0e-06 + - - -1.238777 + - -0.361602 + - 8.6e-05 + - - 1.263188 + - -0.847192 + - 0.884789 + - - 1.263131 + - -0.847292 + - -0.8847279999999997 + - - 2.002497 + - 0.520301 + - -7.1e-05 + - - -0.18033099999999996 + - 1.1958889999999995 + - 0.8873 + - - -0.18038999999999997 + - 1.195788 + - -0.8873749999999998 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ethoxyacetonitrile.yml b/input/reference_sets/main/Ethoxyacetonitrile.yml index 8a5634bce6..b7b0cc7499 100644 --- a/input/reference_sets/main/Ethoxyacetonitrile.yml +++ b/input/reference_sets/main/Ethoxyacetonitrile.yml @@ -172,6 +172,85 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -14.45720591713499 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.515892 + - -1.009849 + - -0.119142 + - - 1.791695 + - -0.126457 + - -0.019846 + - - 0.848669 + - 1.002949 + - 0.114958 + - - -0.42662799999999995 + - 0.706441 + - -0.353974 + - - -1.114787 + - -0.263906 + - 0.419596 + - - -2.489167 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units: kcal/mol + value: -33.49242814203695 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.040932 + - -0.585715 + - 2.0e-06 + - - 1.3492759999999997 + - 0.549019 + - -2.9999999999999992e-06 + - - 0.015083 + - 0.711039 + - -1.4e-05 + - - -0.781442 + - -0.45955099999999993 + - -2.2e-05 + - - -2.232841 + - -0.043796 + - -3.4e-05 + - - 3.119577 + - -0.533595 + - 1.1e-05 + - - 1.585328 + - -1.56523 + - -2.0e-06 + - - 1.842492 + - 1.5139799999999999 + - 1.0e-06 + - - -0.543967 + - -1.060252 + - -0.885622 + - - -0.543982 + - -1.060254 + - 0.88558 + - - -2.463482 + - 0.549918 + - 0.884876 + - - -2.463467 + - 0.549919 + - -0.884947 + - - -2.872154 + - -0.927689 + - -4.0e-05 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ethyl acetate.yml b/input/reference_sets/main/Ethyl acetate.yml index 7362d8fa2c..c1e686968b 100644 --- a/input/reference_sets/main/Ethyl acetate.yml +++ b/input/reference_sets/main/Ethyl acetate.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -106.30543832167864 + value: -106.30543832167861 class: ThermoData xyz_dict: coords: @@ -183,6 +183,90 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -106.82709387643186 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.130366 + - -0.876889 + - -2.9999999999999992e-06 + - - 1.034178 + - 0.150612 + - 4.9e-05 + - - -0.172583 + - -0.431221 + - 6.3e-05 + - - -1.303013 + - 0.449251 + - 0.000112 + - - -2.5493 + - -0.401375 + - 0.000121 + - - 1.196825 + - 1.3403739999999997 + - 7.5e-05 + - - 2.039243 + - -1.514942 + - 0.879444 + - - 3.095149 + - -0.378028 + - -1.1e-05 + - - 2.039204 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b/input/reference_sets/main/Ethyl methyl sulfite.yml index 81589b5cfc..f43f1a0771 100644 --- a/input/reference_sets/main/Ethyl methyl sulfite.yml +++ b/input/reference_sets/main/Ethyl methyl sulfite.yml @@ -194,6 +194,95 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -118.68805607794489 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.029689 + - 0.262119 + - -0.23842699999999994 + - - 1.557549 + - 0.33497 + - -0.558705 + - - 0.844909 + - -0.3332 + - 0.507873 + - - -0.647884 + - -0.820235 + - 0.273153 + - - -0.762902 + - -1.445224 + - -1.024694 + - - -1.257526 + - 0.689176 + - 0.107989 + - - -2.626386 + - 0.734937 + - -0.283986 + - - 3.2450349999999992 + - 0.742602 + - 0.716163 + - - 3.364986 + - -0.773968 + - -0.191528 + - - 3.596082 + - 0.774161 + - -1.017943 + - - 1.3260549999999998 + - -0.164348 + - -1.500142 + - - 1.204588 + - 1.3654019999999998 + 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ScalarQuantity + units: kcal/mol + value: -26.338524616407994 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.445569 + - -0.220131 + - 0.714856 + - - -1.517065 + - -0.840108 + - -0.318822 + - - -0.6450719999999998 + - 0.166025 + - -1.063058 + - - 0.470803 + - 1.165016 + - -0.041815 + - - 1.457928 + - -0.10482 + - 0.788476 + - - 2.250628 + - -1.011464 + - -0.138437 + - - -1.8806399999999999 + - 0.297814 + - 1.490823 + - - -3.062544 + - -0.983252 + - 1.191412 + - - -3.112715 + - 0.510191 + - 0.250918 + - - -2.106572 + - -1.378032 + - -1.067546 + - - -0.881755 + - -1.5929289999999998 + - 0.15655399999999994 + - - -0.065502 + - -0.336454 + - -1.839063 + - - -1.271395 + - 0.907221 + - -1.565054 + - - 2.130339 + - 0.4662879999999999 + - 1.430734 + - - 0.814376 + - -0.68976 + - 1.4484339999999998 + - - 2.8758 + - -1.693445 + - 0.442141 + - - 1.5920079999999999 + - -1.619692 + - -0.760547 + - - 2.894338 + - -0.4275009999999999 + - -0.7971569999999998 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ethyl.yml b/input/reference_sets/main/Ethyl.yml index dc3dc517fd..ce3f635a35 100644 --- a/input/reference_sets/main/Ethyl.yml +++ b/input/reference_sets/main/Ethyl.yml @@ -107,6 +107,55 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 27.69124480985602 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.691315 + - 6.2e-05 + - -0.002869 + - - 0.7903519999999999 + - 6.6e-05 + - -0.0205 + - - -1.102342 + - -0.879713 + - -0.502477 + - - -1.102116 + - 0.890748 + - -0.482943 + - - -1.084881 + - -0.011225 + - 1.024053 + - - 1.346043 + - -0.92639 + - 0.028234 + - - 1.346285 + - 0.925095 + - 0.048389 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ethylbenzene.yml b/input/reference_sets/main/Ethylbenzene.yml index 25279a7f69..33b7b35676 100644 --- a/input/reference_sets/main/Ethylbenzene.yml +++ b/input/reference_sets/main/Ethylbenzene.yml @@ -25,7 +25,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 10.187417999239381 + value: 10.187417999239377 class: ThermoData xyz_dict: coords: @@ -227,6 +227,110 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 7.109643524211701 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.306996 + - 0.007287 + - -0.23679199999999997 + - - 1.6205149999999995 + - 1.202378 + - 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H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ethylcyclobutane.yml b/input/reference_sets/main/Ethylcyclobutane.yml index 1cdfaa971b..6b2f902623 100644 --- a/input/reference_sets/main/Ethylcyclobutane.yml +++ b/input/reference_sets/main/Ethylcyclobutane.yml @@ -227,6 +227,110 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.502870999704013 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.44001 + - -0.345629 + - 0.076435 + - - 1.31077 + - 0.623734 + - -0.24932699999999994 + - - -0.009718 + - 0.212478 + - 0.368087 + - - -0.703758 + - -1.073148 + - -0.141271 + - - -2.058568 + - -0.345179 + - -0.014561999999999999 + - - -1.290609 + - 0.9934 + - -0.001692 + - - 3.378295 + - -0.038357 + - -0.387977 + - - 2.205181 + - -1.351505 + - -0.279379 + - - 2.604169 + - -0.406365 + - 1.15492 + - - 1.573407 + - 1.629448 + - 0.094047 + - - 1.1855789999999995 + - 0.6911499999999998 + - -1.335515 + - - 0.09140599999999999 + - 0.16514 + - 1.457031 + - - -0.562124 + - -1.99291 + - 0.425773 + - - -0.448092 + - -1.263172 + - -1.186824 + - - -2.532427 + - -0.544985 + - 0.947272 + - - -2.792971 + - -0.500795 + - -0.804034 + - - -1.210868 + - 1.4181349999999997 + - -1.005093 + - - -1.629094 + - 1.771995 + - 0.68182 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ethylene glycol.yml b/input/reference_sets/main/Ethylene glycol.yml index b3590509ed..e1ef6f3021 100644 --- a/input/reference_sets/main/Ethylene glycol.yml +++ b/input/reference_sets/main/Ethylene glycol.yml @@ -139,6 +139,70 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -90.19049635777549 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.437041 + - -0.565783 + - -0.186925 + - - 0.730426 + - 0.56226 + - 0.270218 + - - -0.682142 + - 0.594796 + - -0.267001 + - - -1.3352039999999996 + - -0.568376 + - 0.215599 + - - 0.887853 + - -1.331096 + - 0.001813 + - - 1.272925 + - 1.444479 + - -0.073316 + - - 0.696403 + - 0.588743 + - 1.367256 + - - -0.653082 + - 0.598788 + - -1.362459 + - - -1.189217 + - 1.504524 + - 0.07724 + - - -2.151812 + - -0.698035 + - -0.2655 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ethylene.yml b/input/reference_sets/main/Ethylene.yml index aeed84cfeb..f148d74882 100644 --- a/input/reference_sets/main/Ethylene.yml +++ b/input/reference_sets/main/Ethylene.yml @@ -95,6 +95,50 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 14.002595914755588 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6608509999999997 + - -3.6999999999999985e-05 + - 0.0 + - - -0.660872 + - 7.0e-06 + - -2.0e-06 + - - 1.229272 + - 0.922529 + - 0.0 + - - 1.2292109999999998 + - -0.9226409999999999 + - 0.0 + - - -1.2292309999999997 + - 0.922611 + - -2.0e-06 + - - -1.229293 + - -0.9225589999999999 + - -2.0e-06 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ethylenediamine.yml b/input/reference_sets/main/Ethylenediamine.yml index 8f275beaa5..0fec0986cb 100644 --- a/input/reference_sets/main/Ethylenediamine.yml +++ b/input/reference_sets/main/Ethylenediamine.yml @@ -161,6 +161,80 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.749212072890685 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.460764 + - -0.556074 + - -0.232684 + - - 0.722849 + - 0.5849639999999999 + - 0.283543 + - - -0.679961 + - 0.5975219999999999 + - -0.2989009999999999 + - - -1.412847 + - -0.591293 + - 0.12888 + - - 2.339709 + - -0.6748449999999999 + - 0.250635 + - - 0.90677 + - -1.391509 + - -0.087752 + - - 1.234717 + - 1.505739 + - -0.008362 + - - 0.6420429999999998 + - 0.5986069999999999 + - 1.383214 + - - -0.599695 + - 0.569655 + - -1.387639 + - - -1.175429 + - 1.538534 + - -0.024796 + - - -1.691386 + - -0.510464 + - 1.098017 + - - -2.251902 + - -0.721974 + - -0.417281 + isotopes: + - 14 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - N + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ethylidene.yml b/input/reference_sets/main/Ethylidene.yml index 3f4f7aa800..ebb2893675 100644 --- a/input/reference_sets/main/Ethylidene.yml +++ b/input/reference_sets/main/Ethylidene.yml @@ -96,6 +96,50 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 82.3210584209431 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.8393099999999998 + - 0.154997 + - -0.000524 + - - -0.611524 + - -0.024924 + - -0.000114 + - - 1.681009 + - -0.524392 + - 0.00065 + - - -0.956078 + - -0.576844 + - -0.884751 + - - -1.125337 + - 0.940314 + - -0.0018399999999999998 + - - -0.955978 + - -0.573625 + - 0.886562 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ethylidyne.yml b/input/reference_sets/main/Ethylidyne.yml index e8c3640109..f99d82a7d9 100644 --- a/input/reference_sets/main/Ethylidyne.yml +++ b/input/reference_sets/main/Ethylidyne.yml @@ -85,6 +85,45 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 118.44473487945244 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.934726 + - 1.0e-06 + - -0.047055 + - - 0.499619 + - 0.0 + - -0.016998 + - - 0.569285 + - -1.1999999999999997e-05 + - 1.095418 + - - 1.004958 + - -0.909503 + - -0.366393 + - - 1.004959 + - 0.909509 + - -0.366374 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ethynol anion.yml b/input/reference_sets/main/Ethynol anion.yml index 802d0ad859..fe7dda7e0e 100644 --- a/input/reference_sets/main/Ethynol anion.yml +++ b/input/reference_sets/main/Ethynol anion.yml @@ -73,6 +73,40 @@ calculated_data: - C - O - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.845039718006769 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.247175 + - -0.100848 + - 0.0 + - - 0.0016709999999999995 + - 0.021635 + - 0.0 + - - -1.213743 + - 0.006162 + - 0.0 + - - 2.150294 + - 0.469101 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + symbols: + - C + - C + - O + - H charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Fluoroacetylene.yml b/input/reference_sets/main/Fluoroacetylene.yml index 116434767b..e153adc17e 100644 --- a/input/reference_sets/main/Fluoroacetylene.yml +++ b/input/reference_sets/main/Fluoroacetylene.yml @@ -73,6 +73,40 @@ calculated_data: - C - F - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 26.49842040302599 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.284098 + - - 0.0 + - 0.0 + - 0.094054 + - - 0.0 + - 0.0 + - -1.176339 + - - 0.0 + - 0.0 + - 2.3461839999999996 + isotopes: + - 12 + - 12 + - 19 + - 1 + symbols: + - C + - C + - F + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Fluorobenzene.yml b/input/reference_sets/main/Fluorobenzene.yml index 6cb2f86311..95a5463c10 100644 --- a/input/reference_sets/main/Fluorobenzene.yml +++ b/input/reference_sets/main/Fluorobenzene.yml @@ -161,6 +161,80 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.129084913125222 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8231859999999998 + - 2.9999999999999992e-06 + - 0.0 + - - 1.127561 + - 1.2001789999999999 + - 0.0 + - - -0.259137 + - 1.209644 + - 0.0 + - - -0.925542 + - -2.9999999999999992e-06 + - 0.0 + - - -0.259133 + - -1.209647 + - 0.0 + - - 1.127565 + - -1.200177 + - 0.0 + - - -2.266492 + - -5.0e-06 + - 0.0 + - - 2.905135 + - 4.0e-06 + - 0.0 + - - 1.665721 + - 2.139409 + - 0.0 + - - -0.823057 + - 2.132603 + - 0.0 + - - -0.823049 + - -2.132608 + - 0.0 + - - 1.665728 + - -2.139405 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - F + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Fluorodioxidanyl.yml b/input/reference_sets/main/Fluorodioxidanyl.yml index a918a025db..a0b77b82d0 100644 --- a/input/reference_sets/main/Fluorodioxidanyl.yml +++ b/input/reference_sets/main/Fluorodioxidanyl.yml @@ -63,6 +63,35 @@ calculated_data: - F - O - O + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.8322972787669505 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1841759999999995 + - -0.17290199999999997 + - 0.0 + - - -0.23789399999999997 + - 0.506205 + - 0.0 + - - -1.092367 + - -0.31179599999999996 + - 0.0 + isotopes: + - 19 + - 16 + - 16 + symbols: + - F + - O + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Fluoroethane.yml b/input/reference_sets/main/Fluoroethane.yml index b2e335535c..7f303ba4b8 100644 --- a/input/reference_sets/main/Fluoroethane.yml +++ b/input/reference_sets/main/Fluoroethane.yml @@ -117,6 +117,60 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -65.10347015334278 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.188338 + - -0.22373899999999997 + - 0.0 + - - -0.109291 + - 0.544136 + - 0.0 + - - -1.183662 + - -0.3347509999999999 + - 5.9999999999999985e-06 + - - 2.029097 + - 0.472749 + - -5.0e-06 + - - 1.262702 + - -0.854677 + - -0.886148 + - - 1.262706 + - -0.85467 + - 0.886153 + - - -0.203031 + - 1.173216 + - 0.8887149999999999 + - - -0.20303499999999997 + - 1.173209 + - -0.88872 + isotopes: + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Fluoroform.yml b/input/reference_sets/main/Fluoroform.yml index 3140610297..53620d043b 100644 --- a/input/reference_sets/main/Fluoroform.yml +++ b/input/reference_sets/main/Fluoroform.yml @@ -84,6 +84,45 @@ calculated_data: - F - F - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -166.55334413181868 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -3.1e-05 + - 1.8e-05 + - -0.337149 + - - 0.590744 + - -1.100237 + - 0.127072 + - - -1.248222 + - 0.03853899999999999 + - 0.127203 + - - 0.657469 + - 1.061725 + - 0.127166 + - - -8.0e-05 + - 6.8e-05 + - -1.428757 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 1 + symbols: + - C + - F + - F + - F + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Fluoroformyl.yml b/input/reference_sets/main/Fluoroformyl.yml index d2f40ec4a7..7720f5f28c 100644 --- a/input/reference_sets/main/Fluoroformyl.yml +++ b/input/reference_sets/main/Fluoroformyl.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -44.204515653931075 + value: -44.20451565393106 class: ThermoData xyz_dict: coords: @@ -63,6 +63,35 @@ calculated_data: - F - C - O + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -44.44423898053026 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.092188 + - -0.120428 + - 0.0 + - - -0.121789 + - 0.400765 + - 0.0 + - - -1.138508 + - -0.16435899999999998 + - 0.0 + isotopes: + - 19 + - 12 + - 16 + symbols: + - F + - C + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Fluoromethylene.yml b/input/reference_sets/main/Fluoromethylene.yml index 46ea2f2473..8bc1ed18f3 100644 --- a/input/reference_sets/main/Fluoromethylene.yml +++ b/input/reference_sets/main/Fluoromethylene.yml @@ -63,6 +63,35 @@ calculated_data: - C - F - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 36.083412969945265 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.694919 + - 0.187172 + - 0.0 + - - -0.588112 + - -0.028599999999999997 + - 0.0 + - - 1.115914 + - -0.854781 + - 0.0 + isotopes: + - 12 + - 19 + - 1 + symbols: + - C + - F + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Fluoromethylidyne.yml b/input/reference_sets/main/Fluoromethylidyne.yml index bc92b77c74..5cf18f1ac5 100644 --- a/input/reference_sets/main/Fluoromethylidyne.yml +++ b/input/reference_sets/main/Fluoromethylidyne.yml @@ -52,6 +52,30 @@ calculated_data: symbols: - C - F + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 57.29433252047158 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.7614749999999999 + - - 0.0 + - 0.0 + - -0.507176 + isotopes: + - 12 + - 19 + symbols: + - C + - F charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Fluorooxidanyl.yml b/input/reference_sets/main/Fluorooxidanyl.yml index d5baa29452..f2f35f3e89 100644 --- a/input/reference_sets/main/Fluorooxidanyl.yml +++ b/input/reference_sets/main/Fluorooxidanyl.yml @@ -52,6 +52,30 @@ calculated_data: symbols: - O - F + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 23.703652245482882 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.7041129999999998 + - - 0.0 + - 0.0 + - -0.6254929999999997 + isotopes: + - 16 + - 19 + symbols: + - O + - F charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Formaldehyde.yml b/input/reference_sets/main/Formaldehyde.yml index f95d141e69..451c1f28ab 100644 --- a/input/reference_sets/main/Formaldehyde.yml +++ b/input/reference_sets/main/Formaldehyde.yml @@ -73,6 +73,40 @@ calculated_data: - O - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.7011785188321 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.523646 + - - 0.0 + - 0.0 + - -0.67142 + - - 0.939215 + - 0.0 + - 1.109726 + - - -0.939215 + - 0.0 + - 1.109726 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Formate.yml b/input/reference_sets/main/Formate.yml index 95be8a08b4..711845bb66 100644 --- a/input/reference_sets/main/Formate.yml +++ b/input/reference_sets/main/Formate.yml @@ -73,6 +73,40 @@ calculated_data: - O - O - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -109.49930156565433 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.311744 + - - -1.130284 + - 0.0 + - -0.208339 + - - 1.130284 + - 0.0 + - -0.208339 + - - 0.0 + - 0.0 + - 1.452086 + isotopes: + - 12 + - 16 + - 16 + - 1 + symbols: + - C + - O + - O + - H charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Formic acid.yml b/input/reference_sets/main/Formic acid.yml index 944a34e01f..fb2fc65e5b 100644 --- a/input/reference_sets/main/Formic acid.yml +++ b/input/reference_sets/main/Formic acid.yml @@ -84,6 +84,45 @@ calculated_data: - O - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -90.26767753376743 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.129976 + - -0.398719 + - 0.000181 + - - -1.125164 + - 0.260402 + - 6.099999999999999e-05 + - - 1.113208 + - 0.089525 + - 0.00039699999999999995 + - - -0.10029 + - -1.49574 + - 0.000131 + - - 1.049314 + - 1.053961 + - 0.00043399999999999987 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Formyl anion.yml b/input/reference_sets/main/Formyl anion.yml index f30577c1f3..ea54c080ea 100644 --- a/input/reference_sets/main/Formyl anion.yml +++ b/input/reference_sets/main/Formyl anion.yml @@ -62,6 +62,35 @@ calculated_data: - C - O - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 6.9685187212007955 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.589448 + - 0.220462 + - 0.0 + - - -0.608372 + - -0.049988999999999985 + - 0.0 + - - 1.25027 + - -0.841067 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + symbols: + - C + - O + - H charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Formyl chloride.yml b/input/reference_sets/main/Formyl chloride.yml index 3068426751..2c2f205d83 100644 --- a/input/reference_sets/main/Formyl chloride.yml +++ b/input/reference_sets/main/Formyl chloride.yml @@ -73,6 +73,40 @@ calculated_data: - O - Cl - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -45.30324363376666 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6824259999999999 + - -0.425446 + - 0.0 + - - 1.5826719999999996 + - 0.3295839999999999 + - 0.0 + - - -1.014509 + - 0.076912 + - 0.0 + - - 0.7491059999999998 + - -1.519804 + - 0.0 + isotopes: + - 12 + - 16 + - 35 + - 1 + symbols: + - C + - O + - Cl + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Formyl fluoride.yml b/input/reference_sets/main/Formyl fluoride.yml index abaa17a0fb..16382766b1 100644 --- a/input/reference_sets/main/Formyl fluoride.yml +++ b/input/reference_sets/main/Formyl fluoride.yml @@ -73,6 +73,40 @@ calculated_data: - C - O - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -92.09223393137803 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.082874 + - -0.193281 + - 0.0 + - - -0.126688 + - 0.3754839999999999 + - 0.0 + - - -1.12196 + - -0.246081 + - 0.0 + - - -0.016474 + - 1.4656849999999997 + - 0.0 + isotopes: + - 19 + - 12 + - 16 + - 1 + symbols: + - F + - C + - O + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Formyl.yml b/input/reference_sets/main/Formyl.yml index a48a4cb941..803386e305 100644 --- a/input/reference_sets/main/Formyl.yml +++ b/input/reference_sets/main/Formyl.yml @@ -63,6 +63,35 @@ calculated_data: - C - H - O + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.029609977766231 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.558064 + - -0.172554 + - 0.0 + - - 1.359756 + - 0.61371 + - 0.0 + - - -0.5886489999999999 + - 0.05293699999999999 + - 0.0 + isotopes: + - 12 + - 1 + - 16 + symbols: + - C + - H + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Formyloxidanyl.yml b/input/reference_sets/main/Formyloxidanyl.yml index 6dbdab71c4..4706af861b 100644 --- a/input/reference_sets/main/Formyloxidanyl.yml +++ b/input/reference_sets/main/Formyloxidanyl.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.385440838248922 + value: -30.385440838248915 class: ThermoData xyz_dict: coords: @@ -74,6 +74,40 @@ calculated_data: - O - O - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -33.96957985265621 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.05510499999999999 + - -0.221455 + - -5.9999999999999985e-06 + - - -1.168075 + - 0.211057 + - 5.9999999999999985e-06 + - - 1.143438 + - 0.120862 + - 4.0e-06 + - - 0.079745 + - -1.372561 + - -3.8e-05 + isotopes: + - 12 + - 16 + - 16 + - 1 + symbols: + - C + - O + - O + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Fulminic acid.yml b/input/reference_sets/main/Fulminic acid.yml index 027ea120c8..a7f91051a3 100644 --- a/input/reference_sets/main/Fulminic acid.yml +++ b/input/reference_sets/main/Fulminic acid.yml @@ -73,6 +73,40 @@ calculated_data: - N - C - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 56.79316989903986 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.075629 + - -0.119857 + - 0.0 + - - -0.233653 + - 0.02493 + - 0.0 + - - -1.399669 + - 0.003573 + - 0.0 + - - 1.438867 + - 0.774868 + - 0.0 + isotopes: + - 16 + - 14 + - 12 + - 1 + symbols: + - O + - N + - C + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Fulvene.yml b/input/reference_sets/main/Fulvene.yml index e5d22f24bd..93a2457539 100644 --- a/input/reference_sets/main/Fulvene.yml +++ b/input/reference_sets/main/Fulvene.yml @@ -161,6 +161,80 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 54.58088288822772 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.090218 + - -1.1999999999999997e-05 + - 0.0 + - - 0.758176 + - -2.0e-06 + - 0.0 + - - -0.126397 + - 1.173887 + - 0.0 + - - -1.395034 + - 0.735079 + - 0.0 + - - -1.3950449999999999 + - -0.735051 + - 0.0 + - - -0.126415 + - -1.173878 + - 0.0 + - - 2.653566 + - 0.925354 + - 0.0 + - - 2.653552 + - -0.925386 + - 0.0 + - - 0.216411 + - 2.197498 + - 0.0 + - - -2.285136 + - 1.347539 + - 0.0 + - - -2.285156 + - -1.347498 + - 0.0 + - - 0.216379 + - -2.197494 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Furan.yml b/input/reference_sets/main/Furan.yml index dac21645b9..2f9cd60f00 100644 --- a/input/reference_sets/main/Furan.yml +++ b/input/reference_sets/main/Furan.yml @@ -16,7 +16,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -7.068580115658 + value: -7.068580115657999 class: ThermoData xyz_dict: coords: @@ -128,6 +128,65 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.329991670983112 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.000256 + - -1.14991 + - 0.0 + - - -1.085601 + - -0.346321 + - 0.0 + - - -0.715102 + - 0.952729 + - 0.0 + - - 0.714705 + - 0.953038 + - 0.0 + - - 1.085765 + - -0.345851 + - 0.0 + - - -2.04114 + - -0.841286 + - 0.0 + - - -1.371921 + - 1.806036 + - 0.0 + - - 1.371156 + - 1.806629 + - 0.0 + - - 2.041518 + - -0.840403 + - 0.0 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Glyoxal.yml b/input/reference_sets/main/Glyoxal.yml index 7d56e3b1b6..750e16d060 100644 --- a/input/reference_sets/main/Glyoxal.yml +++ b/input/reference_sets/main/Glyoxal.yml @@ -95,6 +95,50 @@ calculated_data: - O - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -50.91604814107803 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.71317 + - -0.170075 + - 0.0 + - - 0.6557819999999999 + - 0.389052 + - 0.0 + - - -0.655786 + - -0.38905399999999996 + - 0.0 + - - -1.713174 + - 0.170073 + - 0.0 + - - 0.544324 + - 1.489847 + - 0.0 + - - -0.544328 + - -1.489849 + - 0.0 + isotopes: + - 16 + - 12 + - 12 + - 16 + - 1 + - 1 + symbols: + - O + - C + - C + - O + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hydrazine.yml b/input/reference_sets/main/Hydrazine.yml index ed33e5d29f..205a83bd11 100644 --- a/input/reference_sets/main/Hydrazine.yml +++ b/input/reference_sets/main/Hydrazine.yml @@ -95,6 +95,50 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 24.85802342392712 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.7036589999999999 + - 0.071235 + - 0.095465 + - - -0.7036499999999998 + - 0.071347 + - -0.09538 + - - 1.140566 + - 0.320772 + - -0.779514 + - - 1.056648 + - -0.83254 + - 0.385817 + - - -1.056655 + - -0.832122 + - -0.38666199999999995 + - - -1.140551 + - 0.31999199999999994 + - 0.779856 + isotopes: + - 14 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hydrazinecarbothioamide.yml b/input/reference_sets/main/Hydrazinecarbothioamide.yml index cf21c26b01..d185245763 100644 --- a/input/reference_sets/main/Hydrazinecarbothioamide.yml +++ b/input/reference_sets/main/Hydrazinecarbothioamide.yml @@ -17,7 +17,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 32.96372695247899 + value: 32.96372695247898 class: ThermoData xyz_dict: coords: @@ -139,6 +139,70 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 27.803515893101963 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.182004 + - 0.269659 + - 0.00084 + - - 0.858895 + - 0.693724 + - 0.000379 + - - -0.174031 + - -0.18491599999999994 + - -0.00010299999999999997 + - - 0.170465 + - -1.478501 + - -8.8e-05 + - - -1.748349 + - 0.36245099999999997 + - -0.000661 + - - 2.663418 + - 0.592889 + - 0.829208 + - - 2.664044 + - 0.5930379999999997 + - -0.827106 + - - 0.614575 + - 1.670336 + - 0.000367 + - - -0.5615 + - -2.161649 + - -0.000436 + - - 1.14186 + - -1.73872 + - 0.000261 + isotopes: + - 14 + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - N + - C + - N + - S + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hydrazino.yml b/input/reference_sets/main/Hydrazino.yml index cf59fb2014..97d6c86c46 100644 --- a/input/reference_sets/main/Hydrazino.yml +++ b/input/reference_sets/main/Hydrazino.yml @@ -85,6 +85,45 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 52.10563925288568 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.591647 + - -0.025643999999999997 + - 0.069745 + - - -0.734177 + - 0.151488 + - -0.025488 + - - 1.017047 + - -0.9023389999999999 + - -0.196449 + - - 1.130755 + - 0.79411 + - -0.153448 + - - -1.148917 + - -0.7790099999999999 + - 0.025418 + isotopes: + - 14 + - 14 + - 1 + - 1 + - 1 + symbols: + - N + - N + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hydrazoic acid.yml b/input/reference_sets/main/Hydrazoic acid.yml index 93f18ae31c..8748c66736 100644 --- a/input/reference_sets/main/Hydrazoic acid.yml +++ b/input/reference_sets/main/Hydrazoic acid.yml @@ -73,6 +73,40 @@ calculated_data: - N - N - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 69.86560435748316 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.110995 + - -0.134901 + - 0.0 + - - -0.11050899999999997 + - 0.017764 + - 0.0 + - - -1.229502 + - 0.009478 + - 0.0 + - - 1.574076 + - 0.769402 + - 0.0 + isotopes: + - 14 + - 14 + - 14 + - 1 + symbols: + - N + - N + - N + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hydrogen chloride.yml b/input/reference_sets/main/Hydrogen chloride.yml index 61f1c48a23..17e8298689 100644 --- a/input/reference_sets/main/Hydrogen chloride.yml +++ b/input/reference_sets/main/Hydrogen chloride.yml @@ -51,6 +51,30 @@ calculated_data: symbols: - Cl - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.323675679212922 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.070661 + - - 0.0 + - 0.0 + - -1.207613 + isotopes: + - 35 + - 1 + symbols: + - Cl + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hydrogen cyanide.yml b/input/reference_sets/main/Hydrogen cyanide.yml index 8bf97e8669..2e8130753a 100644 --- a/input/reference_sets/main/Hydrogen cyanide.yml +++ b/input/reference_sets/main/Hydrogen cyanide.yml @@ -39,7 +39,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 30.901458867966824 + value: 30.901458867966817 class: ThermoData xyz_dict: coords: @@ -62,6 +62,35 @@ calculated_data: - C - N - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.159740672427226 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -0.49542499999999995 + - - 0.0 + - 0.0 + - 0.648128 + - - 0.0 + - 0.0 + - -1.563045 + isotopes: + - 12 + - 14 + - 1 + symbols: + - C + - N + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hydrogen fluoride.yml b/input/reference_sets/main/Hydrogen fluoride.yml index 8cc6a5d6f9..bcf0b569af 100644 --- a/input/reference_sets/main/Hydrogen fluoride.yml +++ b/input/reference_sets/main/Hydrogen fluoride.yml @@ -51,6 +51,30 @@ calculated_data: symbols: - F - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -61.47289751392749 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.089559 + - - 0.0 + - 0.0 + - -0.828457 + isotopes: + - 19 + - 1 + symbols: + - F + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hydrogen isocyanide.yml b/input/reference_sets/main/Hydrogen isocyanide.yml index 8af3e6840d..84b5d8b5da 100644 --- a/input/reference_sets/main/Hydrogen isocyanide.yml +++ b/input/reference_sets/main/Hydrogen isocyanide.yml @@ -62,6 +62,35 @@ calculated_data: - C - N - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 48.18445287288033 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.735077 + - - 0.0 + - 0.0 + - -0.427434 + - - 0.0 + - 0.0 + - -1.423334 + isotopes: + - 12 + - 14 + - 1 + symbols: + - C + - N + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hydrogen peroxide.yml b/input/reference_sets/main/Hydrogen peroxide.yml index ebf052e04c..54d88cf9bb 100644 --- a/input/reference_sets/main/Hydrogen peroxide.yml +++ b/input/reference_sets/main/Hydrogen peroxide.yml @@ -73,6 +73,40 @@ calculated_data: - O - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.995946276585713 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.702619 + - -0.117247 + - -0.047044 + - - 0.702619 + - 0.117247 + - -0.047044 + - - -1.017667 + - 0.634429 + - 0.465162 + - - 1.017667 + - -0.634429 + - 0.465162 + isotopes: + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - O + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hydrogen sulfide.yml b/input/reference_sets/main/Hydrogen sulfide.yml index 7c1ee81cba..f9ae8759fe 100644 --- a/input/reference_sets/main/Hydrogen sulfide.yml +++ b/input/reference_sets/main/Hydrogen sulfide.yml @@ -62,6 +62,35 @@ calculated_data: - S - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.259476149094278 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.100466 + - - -0.968987 + - 0.0 + - -0.823098 + - - 0.968987 + - 0.0 + - -0.823098 + isotopes: + - 32 + - 1 + - 1 + symbols: + - S + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hydroxide.yml b/input/reference_sets/main/Hydroxide.yml index de992effd2..1b51d99d13 100644 --- a/input/reference_sets/main/Hydroxide.yml +++ b/input/reference_sets/main/Hydroxide.yml @@ -51,6 +51,30 @@ calculated_data: symbols: - O - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.845452354457397 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.106989 + - - 0.0 + - 0.0 + - -0.857528 + isotopes: + - 16 + - 1 + symbols: + - O + - H charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hydroxyformyl.yml b/input/reference_sets/main/Hydroxyformyl.yml index 8d18fc3892..a34c417b3d 100644 --- a/input/reference_sets/main/Hydroxyformyl.yml +++ b/input/reference_sets/main/Hydroxyformyl.yml @@ -74,6 +74,40 @@ calculated_data: - C - O - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -43.770352159720716 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.110267 + - -0.020227 + - 0.0 + - - -0.133055 + - 0.419283 + - 0.0 + - - -1.152763 + - -0.171532 + - 0.0 + - - 1.110452 + - -0.992255 + - 0.0 + isotopes: + - 16 + - 12 + - 16 + - 1 + symbols: + - O + - C + - O + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hydroxyl.yml b/input/reference_sets/main/Hydroxyl.yml index bcff8deb99..0e6b28d631 100644 --- a/input/reference_sets/main/Hydroxyl.yml +++ b/input/reference_sets/main/Hydroxyl.yml @@ -52,6 +52,30 @@ calculated_data: symbols: - O - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.863081658714124 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.106722 + - - 0.0 + - 0.0 + - -0.8642409999999999 + isotopes: + - 16 + - 1 + symbols: + - O + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hydroxylamine.yml b/input/reference_sets/main/Hydroxylamine.yml index fd2b785b17..46f8a2c620 100644 --- a/input/reference_sets/main/Hydroxylamine.yml +++ b/input/reference_sets/main/Hydroxylamine.yml @@ -84,6 +84,45 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.020394178466296 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.678358 + - -1.9e-05 + - -0.149546 + - - 0.715472 + - 7.0e-06 + - 0.139026 + - - -1.041248 + - -0.811925 + - 0.338922 + - - -1.041244 + - 0.811988 + - 0.338758 + - - 1.115433 + - -8.0e-05 + - -0.731715 + isotopes: + - 14 + - 16 + - 1 + - 1 + - 1 + symbols: + - N + - O + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hydroxymethyl.yml b/input/reference_sets/main/Hydroxymethyl.yml index a6679d2169..3e896c841d 100644 --- a/input/reference_sets/main/Hydroxymethyl.yml +++ b/input/reference_sets/main/Hydroxymethyl.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -3.862871505970038 + value: -3.862871505970037 class: ThermoData xyz_dict: coords: @@ -85,6 +85,45 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -4.174982463134308 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.679608 + - -0.028901 + - 0.073317 + - - -0.665182 + - 0.12378999999999997 + - -0.028777999999999995 + - - 1.234924 + - 0.8826199999999998 + - -0.08692599999999999 + - - 1.116034 + - -0.996549 + - -0.143203 + - - -1.095726 + - -0.728285 + - 0.052253 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hydroxymethylene.yml b/input/reference_sets/main/Hydroxymethylene.yml index ce9d112357..a3d85afc30 100644 --- a/input/reference_sets/main/Hydroxymethylene.yml +++ b/input/reference_sets/main/Hydroxymethylene.yml @@ -74,6 +74,40 @@ calculated_data: - O - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 27.118925210599556 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.7011759999999998 + - 0.224915 + - 0.0 + - - -0.544676 + - -0.15284299999999998 + - 0.0 + - - 1.249338 + - -0.744456 + - 0.0 + - - -1.107728 + - 0.630853 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - O + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hydroxymethylium.yml b/input/reference_sets/main/Hydroxymethylium.yml index d8a4224f39..f50c97689f 100644 --- a/input/reference_sets/main/Hydroxymethylium.yml +++ b/input/reference_sets/main/Hydroxymethylium.yml @@ -84,6 +84,45 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 168.86954493184064 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.620793 + - -0.034314 + - 0.0 + - - -0.608205 + - 0.128179 + - 0.0 + - - 1.069384 + - -1.030104 + - 0.0 + - - 1.221671 + - 0.874844 + - 0.0 + - - -1.152997 + - -0.6843019999999999 + - 0.0 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H charge: 1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hydroxyoxomethylium.yml b/input/reference_sets/main/Hydroxyoxomethylium.yml index 61d6155c3f..2566d1890f 100644 --- a/input/reference_sets/main/Hydroxyoxomethylium.yml +++ b/input/reference_sets/main/Hydroxyoxomethylium.yml @@ -73,6 +73,40 @@ calculated_data: - C - O - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 140.5929354425808 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.099401 + - 0.104945 + - 0.0 + - - -0.110409 + - -0.010965 + - 0.0 + - - -1.2284209999999998 + - -0.014609 + - 0.0 + - - 1.676461 + - -0.6906289999999998 + - 0.0 + isotopes: + - 16 + - 12 + - 16 + - 1 + symbols: + - O + - C + - O + - H charge: 1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hypochlorous acid.yml b/input/reference_sets/main/Hypochlorous acid.yml index d015588896..2f3131ea59 100644 --- a/input/reference_sets/main/Hypochlorous acid.yml +++ b/input/reference_sets/main/Hypochlorous acid.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -17.582427473809798 + value: -17.58242747380979 class: ThermoData xyz_dict: coords: @@ -62,6 +62,35 @@ calculated_data: - O - Cl - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.575752184845395 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.083924 + - 0.117096 + - 0.0 + - - -0.588316 + - -0.009529 + - 0.0 + - - 1.383204 + - -0.79834 + - 0.0 + isotopes: + - 16 + - 35 + - 1 + symbols: + - O + - Cl + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hypoflorous acid.yml b/input/reference_sets/main/Hypoflorous acid.yml index 052e9e83ec..44dd4029a1 100644 --- a/input/reference_sets/main/Hypoflorous acid.yml +++ b/input/reference_sets/main/Hypoflorous acid.yml @@ -62,6 +62,35 @@ calculated_data: - O - F - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.75399762202013 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.6871949999999999 + - 0.118143 + - 0.0 + - - -0.712847 + - -0.015889 + - 0.0 + - - 0.9320209999999999 + - -0.817278 + - 0.0 + isotopes: + - 16 + - 19 + - 1 + symbols: + - O + - F + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Hypofluorite.yml b/input/reference_sets/main/Hypofluorite.yml index f812a35d32..25787cee41 100644 --- a/input/reference_sets/main/Hypofluorite.yml +++ b/input/reference_sets/main/Hypofluorite.yml @@ -51,6 +51,30 @@ calculated_data: symbols: - O - F + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -18.426893932253456 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.792183 + - - 0.0 + - 0.0 + - -0.704213 + isotopes: + - 16 + - 19 + symbols: + - O + - F charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Imidogen.yml b/input/reference_sets/main/Imidogen.yml index f35bc16b25..3be3f69afd 100644 --- a/input/reference_sets/main/Imidogen.yml +++ b/input/reference_sets/main/Imidogen.yml @@ -52,6 +52,30 @@ calculated_data: symbols: - N - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 85.78039498039175 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.130446 + - - 0.0 + - 0.0 + - -0.908137 + isotopes: + - 14 + - 1 + symbols: + - N + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Iminomethyl.yml b/input/reference_sets/main/Iminomethyl.yml index c4a618c881..f2052dd19d 100644 --- a/input/reference_sets/main/Iminomethyl.yml +++ b/input/reference_sets/main/Iminomethyl.yml @@ -74,6 +74,40 @@ calculated_data: - N - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 69.48288519939864 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.631924 + - 0.123475 + - 0.0 + - - -0.584459 + - 0.09834499999999997 + - 0.0 + - - 1.406131 + - -0.6548 + - 0.0 + - - -1.105021 + - -0.781631 + - 0.0 + isotopes: + - 12 + - 14 + - 1 + - 1 + symbols: + - C + - N + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Isobutene.yml b/input/reference_sets/main/Isobutene.yml index 1ff4376c7f..55eaaff4b0 100644 --- a/input/reference_sets/main/Isobutene.yml +++ b/input/reference_sets/main/Isobutene.yml @@ -161,6 +161,80 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.1367352908949844 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.268872 + - -0.6761669999999997 + - -0.000254 + - - -1.0e-06 + - 0.125104 + - -5.0e-06 + - - -7.0e-06 + - 1.452109 + - -6.0e-05 + - - -1.268867 + - -0.676178 + - 0.00031 + - - 1.312759 + - -1.327378 + - -0.8779659999999999 + - - 1.3131509999999997 + - -1.327303 + - 0.8774939999999998 + - - 2.151788 + - -0.03767 + - -0.000479 + - - -0.924129 + - 2.017996 + - 0.000123 + - - 0.92411 + - 2.018004 + - -0.000289 + - - -2.151789 + - -0.037689 + - 0.000483 + - - -1.31314 + - -1.327386 + - -0.877385 + - - -1.312747 + - -1.327318 + - 0.878075 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Isocyanic acid.yml b/input/reference_sets/main/Isocyanic acid.yml index dbf6e9d6be..938ff8b517 100644 --- a/input/reference_sets/main/Isocyanic acid.yml +++ b/input/reference_sets/main/Isocyanic acid.yml @@ -73,6 +73,40 @@ calculated_data: - C - O - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.020620884178797 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.152429 + - -0.113999 + - 0.0 + - - -0.047599 + - 0.018772 + - 0.0 + - - -1.2070289999999997 + - 0.010461 + - 0.0 + - - 1.8229789999999997 + - 0.63191 + - 0.0 + isotopes: + - 14 + - 12 + - 16 + - 1 + symbols: + - N + - C + - O + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Isofulminic acid.yml b/input/reference_sets/main/Isofulminic acid.yml index 2baaeaf207..b6b5ff6d1a 100644 --- a/input/reference_sets/main/Isofulminic acid.yml +++ b/input/reference_sets/main/Isofulminic acid.yml @@ -73,6 +73,40 @@ calculated_data: - N - O - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 40.18699207794337 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.1710479999999996 + - - 0.0 + - 0.0 + - 0.01959 + - - 0.0 + - 0.0 + - -1.172497 + - - 0.0 + - 0.0 + - 2.232213 + isotopes: + - 12 + - 14 + - 16 + - 1 + symbols: + - C + - N + - O + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Isoprene.yml b/input/reference_sets/main/Isoprene.yml index 2aa64bb056..2eb904bb85 100644 --- a/input/reference_sets/main/Isoprene.yml +++ b/input/reference_sets/main/Isoprene.yml @@ -172,6 +172,85 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.483719821655605 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.650336 + - -1.39645 + - -2.6e-05 + - - -0.516612 + - 0.098249 + - -1.5e-05 + - - -1.581388 + - 0.8997399999999998 + - -3.1e-05 + - - 0.830386 + - 0.679616 + - 1.5e-05 + - - 1.970206 + - -0.003666 + - 3.5e-05 + - - -1.697543 + - -1.6954529999999999 + - -4.9e-05 + - - -0.168532 + - -1.830552 + - -0.8794659999999999 + - - -0.16856899999999997 + - -1.830562 + - 0.879429 + - - -2.589929 + - 0.505075 + - -5.4e-05 + - - -1.4737619999999998 + - 1.977995 + - -2.3e-05 + - - 0.86928 + - 1.765151 + - 2.1e-05 + - - 1.99434 + - -1.08668 + - 3.0e-05 + - - 2.925416 + - 0.504945 + - 5.7e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ketene.yml b/input/reference_sets/main/Ketene.yml index e80ecfc432..a889597555 100644 --- a/input/reference_sets/main/Ketene.yml +++ b/input/reference_sets/main/Ketene.yml @@ -84,6 +84,45 @@ calculated_data: - O - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.606530192329489 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.203377 + - - 0.0 + - 0.0 + - -0.103642 + - - 0.0 + - 0.0 + - -1.258502 + - - 0.939888 + - 0.0 + - 1.732407 + - - -0.939888 + - 0.0 + - 1.732407 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Malononitrile.yml b/input/reference_sets/main/Malononitrile.yml index cd4d4376aa..d0d79e69f3 100644 --- a/input/reference_sets/main/Malononitrile.yml +++ b/input/reference_sets/main/Malononitrile.yml @@ -106,6 +106,55 @@ calculated_data: - N - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 66.55393015288634 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.187751 + - -0.5853409999999998 + - 0.0 + - - 1.21788 + - 0.022995 + - 0.0 + - - 5.0e-06 + - 0.832546 + - 0.0 + - - -1.2178739999999997 + - 0.023000999999999997 + - 0.0 + - - -2.187748 + - -0.5853309999999999 + - 0.0 + - - 5.9999999999999985e-06 + - 1.477531 + - -0.881397 + - - 5.9999999999999985e-06 + - 1.477531 + - 0.881397 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - N + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Metadifluorobenzene.yml b/input/reference_sets/main/Metadifluorobenzene.yml index 6ce5e2a049..70b684f9de 100644 --- a/input/reference_sets/main/Metadifluorobenzene.yml +++ b/input/reference_sets/main/Metadifluorobenzene.yml @@ -161,6 +161,80 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -75.6653517120897 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.334234 + - 0.0 + - 0.9778629999999999 + - - 1.17875 + - 0.0 + - 0.304233 + - - 1.207478 + - 0.0 + - -1.076927 + - - 0.0 + - 0.0 + - -1.758284 + - - -1.207478 + - 0.0 + - -1.076927 + - - -1.17875 + - 0.0 + - 0.304233 + - - -2.334234 + - 0.0 + - 0.9778629999999999 + - - 0.0 + - 0.0 + - 1.024547 + - - 2.155775 + - 0.0 + - -1.59545 + - - 0.0 + - 0.0 + - -2.840315 + - - -2.155775 + - 0.0 + - -1.59545 + - - 0.0 + - 0.0 + - 2.104988 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - C + - F + - C + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methane.yml b/input/reference_sets/main/Methane.yml index f4213a777a..bee99df7f7 100644 --- a/input/reference_sets/main/Methane.yml +++ b/input/reference_sets/main/Methane.yml @@ -84,6 +84,45 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.108678085670633 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -3.3e-05 + - 1.0e-06 + - -8.0e-06 + - - -0.21460299999999993 + - -0.892239 + - -0.5862519999999999 + - - -0.532118 + - -0.05237399999999998 + - 0.9486479999999999 + - - 1.070859 + - 0.062359 + - 0.18739699999999998 + - - -0.324284 + - 0.882241 + - -0.549847 + isotopes: + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methanethiol.yml b/input/reference_sets/main/Methanethiol.yml index fad798dc66..271d9fc0b1 100644 --- a/input/reference_sets/main/Methanethiol.yml +++ b/input/reference_sets/main/Methanethiol.yml @@ -95,6 +95,50 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -6.254935781120682 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.149669 + - -0.019813 + - -3.8e-05 + - - -0.657861 + - 0.08618999999999997 + - -0.000179 + - - 1.517367 + - -0.521075 + - 0.892866 + - - 1.517474 + - -0.521624 + - -0.89259 + - - 1.516269 + - 1.00539 + - -0.00033099999999999997 + - - -0.901735 + - -1.230011 + - 0.000237 + isotopes: + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - S + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methanide.yml b/input/reference_sets/main/Methanide.yml index fa44cd17c8..288afb329b 100644 --- a/input/reference_sets/main/Methanide.yml +++ b/input/reference_sets/main/Methanide.yml @@ -73,6 +73,40 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 41.62229896836036 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0e-05 + - -1.0e-05 + - -0.15359 + - - 0.34502499999999997 + - -0.95548 + - 0.298489 + - - -0.9999009999999999 + - 0.178917 + - 0.298581 + - - 0.654946 + - 0.7764829999999998 + - 0.298546 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methanimine.yml b/input/reference_sets/main/Methanimine.yml index adf27684cf..d5354744c5 100644 --- a/input/reference_sets/main/Methanimine.yml +++ b/input/reference_sets/main/Methanimine.yml @@ -84,6 +84,45 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 23.05427203901336 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.583169 + - -0.030039 + - 0.0 + - - -0.6638499999999998 + - 0.15375 + - 0.0 + - - 1.243337 + - 0.8376029999999998 + - 0.0 + - - 1.068261 + - -1.011342 + - 0.0 + - - -1.165419 + - -0.733533 + - 0.0 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methanol.yml b/input/reference_sets/main/Methanol.yml index ce4b6ad6d4..a36b8e1d05 100644 --- a/input/reference_sets/main/Methanol.yml +++ b/input/reference_sets/main/Methanol.yml @@ -95,6 +95,50 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -46.21424435698803 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.659709 + - -0.020405 + - -1.4e-05 + - - -0.7434979999999998 + - 0.121564 + - -5.8e-05 + - - 1.023505 + - -0.544904 + - 0.890883 + - - 1.082081 + - 0.983593 + - -0.000184 + - - 1.023529 + - -0.545215 + - -0.890718 + - - -1.140431 + - -0.749267 + - 8.0e-05 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methoxide.yml b/input/reference_sets/main/Methoxide.yml index fa9cba741f..de9f41e565 100644 --- a/input/reference_sets/main/Methoxide.yml +++ b/input/reference_sets/main/Methoxide.yml @@ -51,7 +51,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -30.58800901816179 + value: -30.588009018161788 class: ThermoData xyz_dict: coords: @@ -84,6 +84,45 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -26.46141479432188 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.525902 + - -1.9e-05 + - 9.0e-06 + - - 0.791795 + - 9.1e-05 + - -8.0e-05 + - - -1.034975 + - -0.667379 + - -0.776673 + - - -1.035083 + - 1.006249 + - -0.189476 + - - -1.034916 + - -0.339054 + - 0.9663039999999998 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methoxy.yml b/input/reference_sets/main/Methoxy.yml index 996a48cce0..43598658ff 100644 --- a/input/reference_sets/main/Methoxy.yml +++ b/input/reference_sets/main/Methoxy.yml @@ -85,6 +85,45 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.8546751633684502 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.570533 + - 5.0e-06 + - -0.01385 + - - 0.786261 + - -1.8e-05 + - -0.006207 + - - -1.001741 + - -0.9081889999999998 + - -0.456659 + - - -0.868502 + - 0.000411 + - 1.051731 + - - -1.001705 + - 0.9078849999999998 + - -0.457338 + isotopes: + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methoxyacetonitrile.yml b/input/reference_sets/main/Methoxyacetonitrile.yml index b67fc27e39..40ff630e88 100644 --- a/input/reference_sets/main/Methoxyacetonitrile.yml +++ b/input/reference_sets/main/Methoxyacetonitrile.yml @@ -139,6 +139,70 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.953684964290547 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.159198 + - -0.6218999999999998 + - 0.093425 + - - 1.247605 + - 0.06167 + - -0.03439 + - - 0.062363 + - 0.926656 + - -0.205231 + - - -1.071674 + - 0.4265339999999999 + - 0.427745 + - - -1.55332 + - -0.7750599999999999 + - -0.135072 + - - -0.09684699999999997 + - 1.06531 + - -1.283076 + - - 0.28113 + - 1.89948 + - 0.235464 + - - -1.79692 + - -0.642673 + - -1.1961109999999997 + - - -2.456704 + - -1.037076 + - 0.410706 + - - -0.823294 + - -1.585294 + - -0.034082 + isotopes: + - 14 + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - O + - C + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methyl fluoride.yml b/input/reference_sets/main/Methyl fluoride.yml index ab0f49eff1..9b75c544b2 100644 --- a/input/reference_sets/main/Methyl fluoride.yml +++ b/input/reference_sets/main/Methyl fluoride.yml @@ -84,6 +84,45 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -55.77096636017314 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.63079 + - 5.0e-06 + - 3.5e-05 + - - -0.747869 + - -9.0e-06 + - -2.8e-05 + - - 0.9859169999999998 + - 0.8937309999999998 + - -0.515807 + - - 0.985832 + - -0.00012 + - 1.031977 + - - 0.985901 + - -0.8936059999999998 + - -0.516017 + isotopes: + - 12 + - 19 + - 1 + - 1 + - 1 + symbols: + - C + - F + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methyl formate.yml b/input/reference_sets/main/Methyl formate.yml index ad210aa3f1..dda23adb55 100644 --- a/input/reference_sets/main/Methyl formate.yml +++ b/input/reference_sets/main/Methyl formate.yml @@ -117,6 +117,60 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -86.32056732971189 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.355279 + - -0.400015 + - -0.000155 + - - 0.46850399999999987 + - 0.719941 + - -0.00053 + - - -0.829444 + - 0.4298809999999999 + - 0.000154 + - - -1.3006 + - -0.6688269999999998 + - 0.00104 + - - 1.195668 + - -1.012785 + - -0.887108 + - - 2.358342 + - 0.016858 + - -0.00082 + - - 1.196368 + - -1.011635 + - 0.8877169999999999 + - - -1.410241 + - 1.3617129999999997 + - -0.000221 + isotopes: + - 12 + - 16 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - O + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methyl hydroperoxide.yml b/input/reference_sets/main/Methyl hydroperoxide.yml index 4c61e15dcf..221a5108ff 100644 --- a/input/reference_sets/main/Methyl hydroperoxide.yml +++ b/input/reference_sets/main/Methyl hydroperoxide.yml @@ -106,6 +106,55 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -28.47535450867682 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.115719 + - -0.223396 + - -0.020823 + - - -0.024306 + - 0.599561 + - 0.026208 + - - -1.155986 + - -0.261257 + - 0.10278399999999999 + - - 1.959963 + - 0.46708 + - -0.029035999999999992 + - - 1.131391 + - -0.8368499999999999 + - -0.927202 + - - 1.174165 + - -0.8662909999999999 + - 0.860965 + - - -1.570665 + - -0.105184 + - -0.752557 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methyl nitrate.yml b/input/reference_sets/main/Methyl nitrate.yml index d665aa0aac..4395cc1e0f 100644 --- a/input/reference_sets/main/Methyl nitrate.yml +++ b/input/reference_sets/main/Methyl nitrate.yml @@ -117,6 +117,60 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -32.95235511830653 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.458882 + - -1.238647 + - 0.00022999999999999998 + - - -0.61276 + - -0.049247 + - 3.1e-05 + - - -1.621045 + - 0.583731 + - -6.3e-05 + - - 0.525969 + - 0.743646 + - -0.00011799999999999998 + - - 1.746773 + - 0.005294 + - -8.0e-06 + - - 1.8312699999999995 + - -0.612721 + - 0.892647 + - - 1.8312449999999996 + - -0.613025 + - -0.892455 + - - 2.510206 + - 0.779288 + - -0.000151 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 12 + - 1 + - 1 + - 1 + symbols: + - O + - N + - O + - O + - C + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methyl nitrite.yml b/input/reference_sets/main/Methyl nitrite.yml index 896d9a440d..0befb7a68f 100644 --- a/input/reference_sets/main/Methyl nitrite.yml +++ b/input/reference_sets/main/Methyl nitrite.yml @@ -106,6 +106,55 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.339684889375668 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.626621 + - -0.13454 + - -7.5e-05 + - - 0.35534999999999994 + - 0.50359 + - -0.00038 + - - -0.671612 + - -0.43305 + - 0.00033099999999999997 + - - -1.715653 + - 0.082638 + - 7.5e-05 + - - 2.170703 + - 0.174041 + - -0.8922889999999999 + - - 1.498131 + - -1.217554 + - 0.000788 + - - 2.170954 + - 0.175433 + - 0.891501 + isotopes: + - 12 + - 16 + - 14 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - N + - O + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methyl propyl ether.yml b/input/reference_sets/main/Methyl propyl ether.yml index 0a85b60f5a..6e1cab6b1d 100644 --- a/input/reference_sets/main/Methyl propyl ether.yml +++ b/input/reference_sets/main/Methyl propyl ether.yml @@ -194,6 +194,95 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -57.16159436251625 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.982271 + - -0.723656 + - -0.136822 + - - 1.32013 + - 0.596754 + - 0.23375399999999996 + - - -0.107879 + - 0.706558 + - -0.259512 + - - -0.8930799999999999 + - -0.281255 + - 0.360764 + - - -2.224322 + - -0.268301 + - -0.070164 + - - 1.434358 + - -1.5637979999999996 + - 0.289739 + - - 2.008505 + - -0.855593 + - -1.221364 + - - 3.0088839999999997 + - -0.76429 + - 0.23012399999999994 + - - 1.3232839999999995 + - 0.726983 + - 1.3190149999999996 + - - 1.885849 + - 1.4325549999999996 + - -0.187239 + - - -0.514285 + - 1.7035749999999998 + - -0.033874 + - - -0.141672 + - 0.578826 + - -1.353266 + - - -2.7517 + - -1.059264 + - 0.46145599999999987 + - - -2.299791 + - -0.453579 + - -1.150266 + - - -2.709702 + - 0.6925629999999998 + - 0.14900199999999997 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methyl.yml b/input/reference_sets/main/Methyl.yml index fd5dc0081e..e3609de4ec 100644 --- a/input/reference_sets/main/Methyl.yml +++ b/input/reference_sets/main/Methyl.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 33.645499357747084 + value: 33.64549935774707 class: ThermoData xyz_dict: coords: @@ -74,6 +74,40 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 35.13091160713145 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 4.0e-06 + - 9.8e-05 + - 0.0 + - - -0.948619 + - -0.514931 + - 0.0 + - - 0.02834 + - 1.079131 + - 0.0 + - - 0.920287 + - -0.564015 + - 0.0 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methylamidogen anion.yml b/input/reference_sets/main/Methylamidogen anion.yml index 28a85cf91d..23870a4f73 100644 --- a/input/reference_sets/main/Methylamidogen anion.yml +++ b/input/reference_sets/main/Methylamidogen anion.yml @@ -95,6 +95,50 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 40.17319829466732 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.597958 + - -0.016238 + - -1.4e-05 + - - -0.812749 + - 0.149773 + - -4.6e-05 + - - 1.078068 + - -0.547169 + - -0.8827989999999998 + - - 1.091997 + - 0.975059 + - -0.000138 + - - 1.078055 + - -0.546943 + - 0.8829139999999999 + - - -1.2125 + - -0.7937 + - 7.1e-05 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methylamidogen.yml b/input/reference_sets/main/Methylamidogen.yml index 3cc71bdd83..cc5fabdc9b 100644 --- a/input/reference_sets/main/Methylamidogen.yml +++ b/input/reference_sets/main/Methylamidogen.yml @@ -14,7 +14,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 41.80241227848632 + value: 41.80241227848631 class: ThermoData xyz_dict: coords: @@ -96,6 +96,50 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 41.353584266500114 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.624517 + - -0.012902 + - 7.2e-05 + - - -0.7979579999999997 + - 0.153333 + - 0.000758 + - - 0.960625 + - -0.58232 + - -0.878727 + - - 1.125357 + - 0.955283 + - 0.001651 + - - 0.961109 + - -0.585433 + - 0.876662 + - - -1.209795 + - -0.783179 + - -0.000788 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methylamine.yml b/input/reference_sets/main/Methylamine.yml index bb2e64752a..87070826aa 100644 --- a/input/reference_sets/main/Methylamine.yml +++ b/input/reference_sets/main/Methylamine.yml @@ -106,6 +106,55 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -3.846449671460776 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.7034659999999999 + - 2.9999999999999992e-06 + - 0.018034 + - - 0.746322 + - 1.1e-05 + - -0.119349 + - - -1.113257 + - 0.877787 + - -0.48398 + - - -1.072075 + - -4.5e-05 + - 1.05261 + - - -1.113256 + - -0.877734 + - -0.484062 + - - 1.148228 + - 0.812488 + - 0.32734 + - - 1.14823 + - -0.812505 + - 0.3272689999999999 + isotopes: + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methylcyclopentane.yml b/input/reference_sets/main/Methylcyclopentane.yml index b30192ed1a..ba0d7acb20 100644 --- a/input/reference_sets/main/Methylcyclopentane.yml +++ b/input/reference_sets/main/Methylcyclopentane.yml @@ -227,6 +227,110 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.992292911337927 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.216441 + - 1.1e-05 + - 0.05053599999999999 + - - -0.754815 + - 1.1e-05 + - -0.361485 + - - 0.054058 + - -1.189114 + - 0.159339 + - - 1.5208349999999995 + - -0.775236 + - -0.029425 + - - 1.5208429999999997 + - 0.775232 + - -0.029384999999999998 + - - 0.054065 + - 1.1891169999999998 + - 0.15937 + - - -2.73654 + - 0.8824989999999999 + - -0.32804 + - - -2.307551 + - -2.9999999999999992e-06 + - 1.140375 + - - -2.736547 + - -0.882464 + - -0.328063 + - - -0.6952389999999999 + - 2.3999999999999994e-05 + - -1.456954 + - - -0.168877 + - -1.325228 + - 1.222957 + - - -0.192537 + - -2.125339 + - -0.344236 + - - 2.161957 + - -1.187488 + - 0.750034 + - - 1.900831 + - -1.152849 + - -0.9802 + - - 1.900868 + - 1.152892 + - -0.9801299999999998 + - - 2.16195 + - 1.1874339999999999 + - 0.750113 + - - -0.16887999999999997 + - 1.325213 + - 1.222988 + - - -0.19251599999999996 + - 2.125354 + - -0.344189 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methylene fluoride.yml b/input/reference_sets/main/Methylene fluoride.yml index f6dc245362..2fe7243764 100644 --- a/input/reference_sets/main/Methylene fluoride.yml +++ b/input/reference_sets/main/Methylene fluoride.yml @@ -84,6 +84,45 @@ calculated_data: - F - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -107.62312928777843 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.500429 + - - -1.098813 + - 0.0 + - -0.288634 + - - 1.098813 + - 0.0 + - -0.288634 + - - 0.0 + - -0.911346 + - 1.102731 + - - 0.0 + - 0.911346 + - 1.102731 + isotopes: + - 12 + - 19 + - 19 + - 1 + - 1 + symbols: + - C + - F + - F + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methylene.yml b/input/reference_sets/main/Methylene.yml index 9d38c27644..9b7a8b0dbf 100644 --- a/input/reference_sets/main/Methylene.yml +++ b/input/reference_sets/main/Methylene.yml @@ -63,6 +63,35 @@ calculated_data: - C - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 93.16856071738785 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.111979 + - - -0.9953829999999999 + - 0.0 + - -0.306474 + - - 0.9953829999999999 + - 0.0 + - -0.306474 + isotopes: + - 12 + - 1 + - 1 + symbols: + - C + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methyleneamidogen.yml b/input/reference_sets/main/Methyleneamidogen.yml index 980b7f76c1..cae93df914 100644 --- a/input/reference_sets/main/Methyleneamidogen.yml +++ b/input/reference_sets/main/Methyleneamidogen.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 55.24694504511565 + value: 55.24694504511564 class: ThermoData xyz_dict: coords: @@ -74,6 +74,40 @@ calculated_data: - N - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 56.8516525455126 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.500205 + - - 0.0 + - 0.0 + - -0.735901 + - - 0.93718 + - 0.0 + - 1.070865 + - - -0.93718 + - 0.0 + - 1.070865 + isotopes: + - 12 + - 14 + - 1 + - 1 + symbols: + - C + - N + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methylidyne.yml b/input/reference_sets/main/Methylidyne.yml index 6743b170e4..af9bff7899 100644 --- a/input/reference_sets/main/Methylidyne.yml +++ b/input/reference_sets/main/Methylidyne.yml @@ -52,6 +52,30 @@ calculated_data: symbols: - C - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 143.4224269789935 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.161381 + - - 0.0 + - 0.0 + - -0.961415 + isotopes: + - 12 + - 1 + symbols: + - C + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methylium.yml b/input/reference_sets/main/Methylium.yml index eb04e7d7c9..2aa07fe952 100644 --- a/input/reference_sets/main/Methylium.yml +++ b/input/reference_sets/main/Methylium.yml @@ -73,6 +73,40 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 260.94791159565614 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.7e-05 + - 0.000105 + - 0.0 + - - 0.076537 + - 1.089283 + - 0.0 + - - -0.981498 + - -0.478219 + - 0.0 + - - 0.9050209999999997 + - -0.610748 + - 0.0 + isotopes: + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - H + - H + - H charge: 1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methylperoxy anion.yml b/input/reference_sets/main/Methylperoxy anion.yml index 6322dd09c6..580d87aed7 100644 --- a/input/reference_sets/main/Methylperoxy anion.yml +++ b/input/reference_sets/main/Methylperoxy anion.yml @@ -95,6 +95,50 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.494964976634652 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.03406 + - -0.215081 + - -2.0e-06 + - - -0.06147299999999999 + - 0.605575 + - -5.0e-06 + - - -1.219987 + - -0.276158 + - 8.0e-06 + - - 1.057077 + - -0.876517 + - -0.888236 + - - 1.943866 + - 0.412605 + - -1.1999999999999997e-05 + - - 1.057085 + - -0.8765 + - 0.888245 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methylperoxy.yml b/input/reference_sets/main/Methylperoxy.yml index df27855e66..207399cf0f 100644 --- a/input/reference_sets/main/Methylperoxy.yml +++ b/input/reference_sets/main/Methylperoxy.yml @@ -96,6 +96,50 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.40288570553425995 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.083248 + - -0.181802 + - -3.0e-05 + - - -0.158115 + - 0.537332 + - -0.00014799999999999994 + - - -1.174229 + - -0.272883 + - 0.000187 + - - 1.139916 + - -0.798923 + - 0.895724 + - - 1.139761 + - -0.799482 + - -0.8954089999999999 + - - 1.863847 + - 0.576194 + - -0.00033399999999999993 + isotopes: + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - O + - O + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Methylthiirane.yml b/input/reference_sets/main/Methylthiirane.yml index be24eed671..0b53b9eacc 100644 --- a/input/reference_sets/main/Methylthiirane.yml +++ b/input/reference_sets/main/Methylthiirane.yml @@ -139,6 +139,70 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 9.532297525075357 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.768652 + - -0.2963619999999999 + - 0.17839599999999997 + - - -0.507684 + - 0.161928 + - -0.501594 + - - 1.08408 + - -0.525063 + - 0.04959899999999998 + - - 0.381646 + - 1.141877 + - 0.15365199999999998 + - - -1.621154 + - -0.3679559999999999 + - 1.256616 + - - -2.57797 + - 0.412223 + - -0.017463 + - - -2.078292 + - -1.274891 + - -0.189465 + - - -0.573684 + - 0.239944 + - -1.5814609999999998 + - - 0.870104 + - 1.891107 + - -0.456733 + - - 0.116028 + - 1.468426 + - 1.15245 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Nitrate.yml b/input/reference_sets/main/Nitrate.yml index 9274d25591..3f38a3bf61 100644 --- a/input/reference_sets/main/Nitrate.yml +++ b/input/reference_sets/main/Nitrate.yml @@ -73,6 +73,40 @@ calculated_data: - N - O - O + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -74.88892534188082 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.086644 + - 0.612249 + - 0.0 + - - -1.0e-06 + - 2.0e-06 + - 0.0 + - - -1.073546 + - 0.634938 + - 0.0 + - - -0.013098 + - -1.247182 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Nitric acid.yml b/input/reference_sets/main/Nitric acid.yml index 8d91d8e346..ec9f86a333 100644 --- a/input/reference_sets/main/Nitric acid.yml +++ b/input/reference_sets/main/Nitric acid.yml @@ -84,6 +84,45 @@ calculated_data: - O - O - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -35.2584747672303 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.105454 + - 0.56272 + - 0.0 + - - -0.142838 + - -0.036235 + - 0.0 + - - -0.144937 + - -1.237966 + - 0.0 + - - -1.050218 + - 0.727771 + - 0.0 + - - 1.715576 + - -0.188672 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + - 1 + symbols: + - O + - N + - O + - O + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Nitric oxide.yml b/input/reference_sets/main/Nitric oxide.yml index 011df981fd..19df6e3b84 100644 --- a/input/reference_sets/main/Nitric oxide.yml +++ b/input/reference_sets/main/Nitric oxide.yml @@ -52,6 +52,30 @@ calculated_data: symbols: - N - O + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 21.123870522112703 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.6079769999999999 + - - 0.0 + - 0.0 + - -0.531872 + isotopes: + - 14 + - 16 + symbols: + - N + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Nitrilomethyl.yml b/input/reference_sets/main/Nitrilomethyl.yml index 99afe0388f..87a39ec1f2 100644 --- a/input/reference_sets/main/Nitrilomethyl.yml +++ b/input/reference_sets/main/Nitrilomethyl.yml @@ -52,6 +52,30 @@ calculated_data: symbols: - C - N + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 112.37790465205137 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.623793 + - - 0.0 + - 0.0 + - -0.534653 + isotopes: + - 12 + - 14 + symbols: + - C + - N charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Nitrite.yml b/input/reference_sets/main/Nitrite.yml index 1b34bdd7bd..657e5c78b7 100644 --- a/input/reference_sets/main/Nitrite.yml +++ b/input/reference_sets/main/Nitrite.yml @@ -62,6 +62,35 @@ calculated_data: - N - O - O + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -40.028127652222764 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.45801999999999987 + - - -1.060747 + - 0.0 + - -0.200409 + - - 1.060747 + - 0.0 + - -0.200409 + isotopes: + - 14 + - 16 + - 16 + symbols: + - N + - O + - O charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Nitrobenzene.yml b/input/reference_sets/main/Nitrobenzene.yml index a35f04abd7..ea40b14d5a 100644 --- a/input/reference_sets/main/Nitrobenzene.yml +++ b/input/reference_sets/main/Nitrobenzene.yml @@ -183,6 +183,90 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 12.72000021405382 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.276323 + - -1.073721 + - 1.5e-05 + - - 1.7145659999999996 + - -1.0e-06 + - 0.0 + - - 2.276324 + - 1.073718 + - -1.5e-05 + - - 0.240765 + - 0.0 + - 0.0 + - - -0.425894 + - -1.211854 + - 2.6e-05 + - - -1.810382 + - -1.203781 + - 2.6e-05 + - - -2.500591 + - 1.0e-06 + - 0.0 + - - -1.810381 + - 1.203782 + - -2.6e-05 + - - -0.425893 + - 1.211854 + - -2.6e-05 + - - 0.138148 + - -2.132864 + - 4.6e-05 + - - -2.350887 + - -2.140982 + - 4.7e-05 + - - -3.583047999999999 + - 1.0e-06 + - 0.0 + - - -2.350884 + - 2.140983 + - -4.7e-05 + - - 0.13815 + - 2.132864 + - -4.6e-05 + isotopes: + - 16 + - 14 + - 16 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - N + - O + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Nitrogen dioxide.yml b/input/reference_sets/main/Nitrogen dioxide.yml index 95526c4e99..2ead5dc06a 100644 --- a/input/reference_sets/main/Nitrogen dioxide.yml +++ b/input/reference_sets/main/Nitrogen dioxide.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 6.222057857845292 + value: 6.22205785784529 class: ThermoData xyz_dict: coords: @@ -63,6 +63,35 @@ calculated_data: - N - O - O + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.986956840620436 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.31842699999999996 + - - -1.091189 + - 0.0 + - -0.139175 + - - 1.091189 + - 0.0 + - -0.139175 + isotopes: + - 14 + - 16 + - 16 + symbols: + - N + - O + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Nitromethane.yml b/input/reference_sets/main/Nitromethane.yml index fd81899b33..30f3e43c89 100644 --- a/input/reference_sets/main/Nitromethane.yml +++ b/input/reference_sets/main/Nitromethane.yml @@ -106,6 +106,55 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.5209013700309 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.315077 + - 0.000291 + - -0.0038799999999999998 + - - 0.173329 + - -1.1e-05 + - -0.009338999999999998 + - - 0.72624 + - 1.076154 + - 0.003536 + - - 0.725667 + - -1.076484 + - 0.002666 + - - -1.655811 + - -0.902394 + - -0.499661 + - - -1.621091 + - -0.002213 + - 1.04062 + - - -1.655531 + - 0.9053719999999998 + - -0.49544 + isotopes: + - 12 + - 14 + - 16 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - N + - O + - O + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Nitronium.yml b/input/reference_sets/main/Nitronium.yml index 9c270aa3b4..44c8135771 100644 --- a/input/reference_sets/main/Nitronium.yml +++ b/input/reference_sets/main/Nitronium.yml @@ -62,6 +62,35 @@ calculated_data: - O - N - O + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 226.6734319959434 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -1.109092 + - - 0.0 + - 0.0 + - 0.0 + - - 0.0 + - 0.0 + - 1.109092 + isotopes: + - 16 + - 14 + - 16 + symbols: + - O + - N + - O charge: 1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Nitrooxidanyl.yml b/input/reference_sets/main/Nitrooxidanyl.yml index 2d2f3d4fd7..1e3ebf3313 100644 --- a/input/reference_sets/main/Nitrooxidanyl.yml +++ b/input/reference_sets/main/Nitrooxidanyl.yml @@ -74,6 +74,40 @@ calculated_data: - N - O - O + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.104789594467901 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.64586 + - -1.024892 + - 0.0 + - - -0.053628 + - -9.0e-06 + - 0.0 + - - 0.645652 + - 1.025016 + - 0.0 + - - -1.246038 + - -0.000129 + - 0.0 + isotopes: + - 16 + - 14 + - 16 + - 16 + symbols: + - O + - N + - O + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Nitrosyl chloride.yml b/input/reference_sets/main/Nitrosyl chloride.yml index e47adb97cb..f9572657bb 100644 --- a/input/reference_sets/main/Nitrosyl chloride.yml +++ b/input/reference_sets/main/Nitrosyl chloride.yml @@ -62,6 +62,35 @@ calculated_data: - Cl - N - O + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.302035955608764 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.053019 + - -0.059186 + - 0.0 + - - -0.797934 + - 0.52191 + - 0.0 + - - -1.537709 + - -0.327641 + - 0.0 + isotopes: + - 35 + - 14 + - 16 + symbols: + - Cl + - N + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Nitrosyl hydride.yml b/input/reference_sets/main/Nitrosyl hydride.yml index d3aed99604..8b17ce2a02 100644 --- a/input/reference_sets/main/Nitrosyl hydride.yml +++ b/input/reference_sets/main/Nitrosyl hydride.yml @@ -62,6 +62,35 @@ calculated_data: - N - O - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 27.4356248205267 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.555146 + - 0.15683599999999998 + - 0.0 + - - -0.619246 + - -0.039658 + - 0.0 + - - 1.057672 + - -0.776002 + - 0.0 + isotopes: + - 14 + - 16 + - 1 + symbols: + - N + - O + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Nitrous acid.yml b/input/reference_sets/main/Nitrous acid.yml index b9d1f38bdc..5ac77aed02 100644 --- a/input/reference_sets/main/Nitrous acid.yml +++ b/input/reference_sets/main/Nitrous acid.yml @@ -73,6 +73,40 @@ calculated_data: - O - O - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -17.89712720754343 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.160058 + - -0.51611 + - 0.0 + - - -1.048346 + - 0.252337 + - 0.0 + - - 1.070832 + - 0.07071 + - 0.0 + - - 0.914573 + - 1.033828 + - 0.0 + isotopes: + - 14 + - 16 + - 16 + - 1 + symbols: + - N + - O + - O + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Nitrous oxide.yml b/input/reference_sets/main/Nitrous oxide.yml index afc5be2af9..44f52b452d 100644 --- a/input/reference_sets/main/Nitrous oxide.yml +++ b/input/reference_sets/main/Nitrous oxide.yml @@ -62,6 +62,35 @@ calculated_data: - N - N - O + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.182004586291985 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 1.188265 + - - 0.0 + - 0.0 + - 0.07305299999999999 + - - 0.0 + - 0.0 + - -1.103119 + isotopes: + - 14 + - 14 + - 16 + symbols: + - N + - N + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Nitroxyl.yml b/input/reference_sets/main/Nitroxyl.yml index 71241f7238..a947360ea2 100644 --- a/input/reference_sets/main/Nitroxyl.yml +++ b/input/reference_sets/main/Nitroxyl.yml @@ -74,6 +74,40 @@ calculated_data: - O - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 11.717155710847086 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.536405 + - -0.030461 + - 0.0 + - - 0.728906 + - 0.007645999999999998 + - 0.0 + - - -1.038946 + - 0.067093 + - -0.874068 + - - -1.038946 + - 0.067093 + - 0.874068 + isotopes: + - 14 + - 16 + - 1 + - 1 + symbols: + - N + - O + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Nitryl chloride.yml b/input/reference_sets/main/Nitryl chloride.yml index 71f62b17e5..51dd22dc45 100644 --- a/input/reference_sets/main/Nitryl chloride.yml +++ b/input/reference_sets/main/Nitryl chloride.yml @@ -73,6 +73,40 @@ calculated_data: - N - O - O + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.8767774767054506 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.252145 + - -2.9999999999999992e-06 + - 0.0 + - - -0.588216 + - 1.0e-06 + - 0.0 + - - -1.069904 + - 1.078499 + - 0.0 + - - -1.069909 + - -1.078496 + - 0.0 + isotopes: + - 35 + - 14 + - 16 + - 16 + symbols: + - Cl + - N + - O + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Octasulfur.yml b/input/reference_sets/main/Octasulfur.yml index 19a203c8dc..92358034a2 100644 --- a/input/reference_sets/main/Octasulfur.yml +++ b/input/reference_sets/main/Octasulfur.yml @@ -117,6 +117,60 @@ calculated_data: - S - S - S + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 20.44568057842181 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.198959 + - -0.8129599999999998 + - 0.4967779999999999 + - - 2.129734 + - 0.980049 + - -0.496777 + - - 0.8129599999999998 + - 2.198959 + - 0.4967779999999999 + - - -0.980049 + - 2.129734 + - -0.496777 + - - -2.198959 + - 0.8129599999999998 + - 0.4967779999999999 + - - -2.129734 + - -0.980049 + - -0.496777 + - - -0.8129599999999998 + - -2.198959 + - 0.4967779999999999 + - - 0.980049 + - -2.129734 + - -0.496777 + isotopes: + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + - 32 + symbols: + - S + - S + - S + - S + - S + - S + - S + - S charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Orthodifluorobenzene.yml b/input/reference_sets/main/Orthodifluorobenzene.yml index 6dfd286498..e722fc867f 100644 --- a/input/reference_sets/main/Orthodifluorobenzene.yml +++ b/input/reference_sets/main/Orthodifluorobenzene.yml @@ -19,7 +19,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -66.8935636173538 + value: -66.89356361735378 class: ThermoData xyz_dict: coords: @@ -161,6 +161,80 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -71.66890565602084 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.344901 + - 0.0 + - 1.6966539999999999 + - - 0.693341 + - 0.0 + - 0.533463 + - - 1.3913809999999995 + - 0.0 + - -0.656199 + - - 0.6928569999999998 + - 0.0 + - -1.854983 + - - -0.6928569999999998 + - 0.0 + - -1.854983 + - - -1.3913809999999995 + - 0.0 + - -0.656199 + - - -0.693341 + - 0.0 + - 0.533463 + - - -1.344901 + - 0.0 + - 1.6966539999999999 + - - 2.472792 + - 0.0 + - -0.627231 + - - 1.237633 + - 0.0 + - -2.789463 + - - -1.237633 + - 0.0 + - -2.789463 + - - -2.472792 + - 0.0 + - -0.627231 + isotopes: + - 19 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + - 1 + symbols: + - F + - C + - C + - C + - C + - C + - C + - F + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Oxetane.yml b/input/reference_sets/main/Oxetane.yml index 340a1c1315..6214f2f1dc 100644 --- a/input/reference_sets/main/Oxetane.yml +++ b/input/reference_sets/main/Oxetane.yml @@ -139,6 +139,70 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.15753093419578 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.000483 + - -1.060507 + - -0.003106999999999999 + - - -1.030616 + - -0.063828 + - -0.00137 + - - -0.000555 + - 1.073703 + - 0.0006709999999999998 + - - 1.030613 + - -0.062825 + - -0.001356 + - - -1.6609349999999998 + - -0.131343 + - -0.892208 + - - -1.66099 + - -0.134502 + - 0.8891839999999998 + - - -0.000866 + - 1.699894 + - 0.889959 + - - -0.000855 + - 1.7030849999999995 + - -0.886361 + - - 1.661042 + - -0.132885 + - 0.889206 + - - 1.66101 + - -0.129727 + - -0.892185 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Oxirane.yml b/input/reference_sets/main/Oxirane.yml index 27730303ea..3ab5b192d4 100644 --- a/input/reference_sets/main/Oxirane.yml +++ b/input/reference_sets/main/Oxirane.yml @@ -106,6 +106,55 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -13.155580319187253 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.729518 + - -0.370292 + - -3.4e-05 + - - 4.0e-06 + - 0.842109 + - 2.0e-06 + - - -0.729567 + - -0.370258 + - 1.4e-05 + - - 1.264283 + - -0.590947 + - 0.9188659999999997 + - - 1.264223 + - -0.590929 + - -0.918973 + - - -1.2642809999999995 + - -0.590888 + - 0.918949 + - - -1.2643419999999999 + - -0.59087 + - -0.9188899999999998 + isotopes: + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - O + - C + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Oxoethenyl.yml b/input/reference_sets/main/Oxoethenyl.yml index 9528234c91..17355dd404 100644 --- a/input/reference_sets/main/Oxoethenyl.yml +++ b/input/reference_sets/main/Oxoethenyl.yml @@ -74,6 +74,40 @@ calculated_data: - C - O - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 39.35791141540335 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.249752 + - -0.116384 + - 0.0 + - - -0.026392 + - 0.037487999999999994 + - 0.0 + - - -1.1914989999999999 + - 0.0012949999999999997 + - 0.0 + - - 2.127399 + - 0.497514 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + symbols: + - C + - C + - O + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Oxomethylium.yml b/input/reference_sets/main/Oxomethylium.yml index 7ddfc4a343..871d5d9da8 100644 --- a/input/reference_sets/main/Oxomethylium.yml +++ b/input/reference_sets/main/Oxomethylium.yml @@ -62,6 +62,35 @@ calculated_data: - C - O - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 200.2202602792571 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.51315 + - - 0.0 + - 0.0 + - -0.5854949999999999 + - - 0.0 + - 0.0 + - 1.609925 + isotopes: + - 12 + - 16 + - 1 + symbols: + - C + - O + - H charge: 1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Oxonium.yml b/input/reference_sets/main/Oxonium.yml index 5c59051c1d..5f7f37a9b5 100644 --- a/input/reference_sets/main/Oxonium.yml +++ b/input/reference_sets/main/Oxonium.yml @@ -73,6 +73,40 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 145.16052658585636 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -9.0e-06 + - -8.199999999999999e-05 + - -0.057023 + - - -0.035548 + - -0.9411839999999998 + - 0.19518299999999994 + - - 0.832745 + - 0.439649 + - 0.195365 + - - -0.7972289999999999 + - 0.501208 + - 0.19535399999999997 + isotopes: + - 16 + - 1 + - 1 + - 1 + symbols: + - O + - H + - H + - H charge: 1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Oxygen difluoride.yml b/input/reference_sets/main/Oxygen difluoride.yml index 77b334dfe0..f4ec52124a 100644 --- a/input/reference_sets/main/Oxygen difluoride.yml +++ b/input/reference_sets/main/Oxygen difluoride.yml @@ -62,6 +62,35 @@ calculated_data: - F - O - F + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.638860942966073 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.087399 + - 0.0 + - 0.261554 + - - 0.0 + - 0.0 + - -0.589182 + - - -1.087399 + - 0.0 + - 0.261554 + isotopes: + - 19 + - 16 + - 19 + symbols: + - F + - O + - F charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Ozone.yml b/input/reference_sets/main/Ozone.yml index e55d786785..bc4251856e 100644 --- a/input/reference_sets/main/Ozone.yml +++ b/input/reference_sets/main/Ozone.yml @@ -62,6 +62,35 @@ calculated_data: - O - O - O + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 40.235778223468614 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.061844 + - 0.0 + - 0.212107 + - - 0.0 + - 0.0 + - -0.424213 + - - -1.061844 + - 0.0 + - 0.212107 + isotopes: + - 16 + - 16 + - 16 + symbols: + - O + - O + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Peroxyhypochlorous acid.yml b/input/reference_sets/main/Peroxyhypochlorous acid.yml index eafd7321cf..99da771452 100644 --- a/input/reference_sets/main/Peroxyhypochlorous acid.yml +++ b/input/reference_sets/main/Peroxyhypochlorous acid.yml @@ -73,6 +73,40 @@ calculated_data: - O - Cl - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.2498133107817275 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.496245 + - -0.3073259999999999 + - -0.119816 + - - 0.4856719999999999 + - 0.641654 + - 0.027193 + - - -1.035612 + - -0.123061 + - -0.002662 + - - 1.675362 + - -0.569835 + - 0.793599 + isotopes: + - 16 + - 16 + - 35 + - 1 + symbols: + - O + - O + - Cl + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Peroxynitrous acid.yml b/input/reference_sets/main/Peroxynitrous acid.yml index 88b7f26249..284e8c85d4 100644 --- a/input/reference_sets/main/Peroxynitrous acid.yml +++ b/input/reference_sets/main/Peroxynitrous acid.yml @@ -84,6 +84,45 @@ calculated_data: - N - O - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.2085739465984187 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2747 + - -0.46463099999999996 + - -2.0e-06 + - - 0.527742 + - 0.721866 + - 0.0 + - - -0.816382 + - 0.538827 + - 1.0e-06 + - - -1.160343 + - -0.588794 + - -1.0e-06 + - - 0.570759 + - -1.145616 + - -2.0e-06 + isotopes: + - 16 + - 16 + - 14 + - 16 + - 1 + symbols: + - O + - O + - N + - O + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Phenide.yml b/input/reference_sets/main/Phenide.yml index 42f07a1fae..94caa1d4a3 100644 --- a/input/reference_sets/main/Phenide.yml +++ b/input/reference_sets/main/Phenide.yml @@ -150,6 +150,75 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 59.38729875032677 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.1680909999999998 + - -0.749329 + - 0.0 + - - 1.1914459999999998 + - 0.6457799999999999 + - 0.0 + - - 9.4e-05 + - 1.361961 + - 0.0 + - - -1.191357 + - 0.645945 + - 0.0 + - - -1.168196 + - -0.749167 + - 0.0 + - - -0.000108 + - -1.5457169999999998 + - 0.0 + - - 2.144526 + - -1.24437 + - 0.0 + - - 2.140701 + - 1.181641 + - 0.0 + - - 0.00017 + - 2.448326 + - 0.0 + - - -2.140538 + - 1.181939 + - 0.0 + - - -2.1447 + - -1.244072 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Phenol.yml b/input/reference_sets/main/Phenol.yml index b778b71e3e..12bf0673b9 100644 --- a/input/reference_sets/main/Phenol.yml +++ b/input/reference_sets/main/Phenol.yml @@ -20,7 +20,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -18.370802947823147 + value: -18.37080294782314 class: ThermoData xyz_dict: coords: @@ -172,6 +172,85 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -21.636025206589252 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.8450699999999998 + - 0.029251 + - 0.0 + - - 1.122978 + - 1.211519 + - 0.0 + - - -0.263607 + - 1.19063 + - 1.0e-06 + - - -0.935726 + - -0.02552 + - 2.0e-06 + - - -0.218668 + - -1.2158859999999998 + - 1.0e-06 + - - 1.164573 + - -1.18113 + - 0.0 + - - -2.291179 + - -0.109705 + - 2.9999999999999992e-06 + - - 2.926679 + - 0.049116999999999994 + - -1.0e-06 + - - 1.63885 + - 2.163548 + - 0.0 + - - -0.823168 + - 2.120106 + - 2.0e-06 + - - -0.7585579999999998 + - -2.153577 + - 2.0e-06 + - - 1.717542 + - -2.112171 + - 0.0 + - - -2.6690229999999997 + - 0.771447 + - 2.9999999999999992e-06 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Phenoxy.yml b/input/reference_sets/main/Phenoxy.yml index cd8b360a0b..a3fff449a1 100644 --- a/input/reference_sets/main/Phenoxy.yml +++ b/input/reference_sets/main/Phenoxy.yml @@ -162,6 +162,80 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 11.403734706200748 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.771989 + - 4.0e-06 + - 0.0 + - - 1.079158 + - 1.218963 + - 0.0 + - - -0.28818 + - 1.2348879999999995 + - 0.0 + - - -1.044718 + - -2.9999999999999992e-06 + - 0.0 + - - -0.288173 + - -1.23489 + - 0.0 + - - 1.079165 + - -1.2189589999999997 + - 0.0 + - - -2.286575 + - -7.0e-06 + - 0.0 + - - 2.854484 + - 7.0e-06 + - 0.0 + - - 1.635775 + - 2.147721 + - 0.0 + - - -0.852448 + - 2.158534 + - 0.0 + - - -0.8524359999999999 + - -2.15854 + - 0.0 + - - 1.635787 + - -2.147713 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Phenyl.yml b/input/reference_sets/main/Phenyl.yml index 53eea5c7d6..8cb173af42 100644 --- a/input/reference_sets/main/Phenyl.yml +++ b/input/reference_sets/main/Phenyl.yml @@ -151,6 +151,75 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 79.62888838537873 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2188709999999998 + - -0.766832 + - 0.0 + - - 1.206163 + - 0.627717 + - 0.0 + - - 4.0e-06 + - 1.315062 + - 0.0 + - - -1.206159 + - 0.627724 + - 0.0 + - - -1.218875 + - -0.766825 + - 0.0 + - - -4.0e-06 + - -1.389162 + - 0.0 + - - 2.151303 + - -1.317232 + - 0.0 + - - 2.142613 + - 1.172505 + - 0.0 + - - 8.0e-06 + - 2.39752 + - 0.0 + - - -2.142606 + - 1.172518 + - 0.0 + - - -2.151311 + - -1.317219 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Phenylethene.yml b/input/reference_sets/main/Phenylethene.yml index c23ac6e1cf..1fba7105a4 100644 --- a/input/reference_sets/main/Phenylethene.yml +++ b/input/reference_sets/main/Phenylethene.yml @@ -205,6 +205,100 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 36.98538605211726 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.246189 + - 0.262299 + - 0.024276 + - - 1.348839 + - 1.320696 + - -0.030858 + - - -0.012856 + - 1.081755 + - -0.063989 + - - -0.511057 + - -0.22194499999999998 + - -0.039111 + - - 0.402363 + - -1.273812 + - 0.007634 + - - 1.7675639999999997 + - -1.037382 + - 0.041815 + - - -1.950149 + - -0.528397 + - -0.061378 + - - -2.953457 + - 0.330448 + - 0.072043 + - - 3.3116589999999997 + - 0.452329 + - 0.04835 + - - 1.7149949999999996 + - 2.339516 + - -0.053038 + - - -0.69548 + - 1.9201709999999996 + - -0.119931 + - - 0.033988 + - -2.29325 + - 0.021242 + - - 2.457568 + - -1.8708619999999996 + - 0.080735 + - - -2.188428 + - -1.580402 + - -0.191271 + - - -3.980321 + - -0.008861 + - 0.040715999999999995 + - - -2.797625 + - 1.391855 + - 0.222662 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Phenylium.yml b/input/reference_sets/main/Phenylium.yml index 1b15f029be..313f4b0a0b 100644 --- a/input/reference_sets/main/Phenylium.yml +++ b/input/reference_sets/main/Phenylium.yml @@ -150,6 +150,75 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 268.8219123737541 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.266208 + - -0.815944 + - 0.0 + - - 1.2073749999999999 + - 0.606658 + - 0.0 + - - 0.000123 + - 1.28721 + - 0.0 + - - -1.207256 + - 0.606884 + - 0.0 + - - -1.266356 + - -0.815706 + - 0.0 + - - -0.000108 + - -1.174291 + - 0.0 + - - 2.176851 + - -1.39656 + - 0.0 + - - 2.162582 + - 1.118667 + - 0.0 + - - 0.00022499999999999997 + - 2.3683249999999996 + - 0.0 + - - -2.162366 + - 1.119073 + - 0.0 + - - -2.177108 + - -1.396151 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H charge: 1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Phosgene.yml b/input/reference_sets/main/Phosgene.yml index 7f215377ea..1cad56f698 100644 --- a/input/reference_sets/main/Phosgene.yml +++ b/input/reference_sets/main/Phosgene.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -53.68644716323398 + value: -53.686447163233964 class: ThermoData xyz_dict: coords: @@ -73,6 +73,40 @@ calculated_data: - O - Cl - Cl + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -54.51719510129895 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.495414 + - - 0.0 + - 0.0 + - 1.665701 + - - -1.445571 + - 0.0 + - -0.479426 + - - 1.445571 + - 0.0 + - -0.479426 + isotopes: + - 12 + - 16 + - 35 + - 35 + symbols: + - C + - O + - Cl + - Cl charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Piperidine.yml b/input/reference_sets/main/Piperidine.yml index 9efc614713..c4cde57310 100644 --- a/input/reference_sets/main/Piperidine.yml +++ b/input/reference_sets/main/Piperidine.yml @@ -216,6 +216,105 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -11.813808787660474 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.3735419999999998 + - -0.060496 + - 0.307555 + - - 0.800298 + - 1.173639 + - -0.20595499999999997 + - - -0.655515 + - 1.2860869999999998 + - 0.226757 + - - -1.447512 + - 0.063744 + - -0.231389 + - - -0.7660319999999999 + - -1.223499 + - 0.22672399999999998 + - - 0.69403 + - -1.2394479999999999 + - -0.205987 + - - 2.359813999999999 + - -0.103927 + - 0.096233 + - - 0.845648 + - 1.2230339999999997 + - -1.3090989999999998 + - - 1.3772709999999995 + - 2.015116 + - 0.182285 + - - -1.092432 + - 2.201121 + - -0.179526 + - - -0.691453 + - 1.359014 + - 1.317412 + - - -2.472593 + - 0.10888199999999998 + - 0.142457 + - - -1.509321 + - 0.06648 + - -1.325664 + - - -1.281693 + - -2.096573 + - -0.179582 + - - -0.8082429999999999 + - -1.2930129999999995 + - 1.317377 + - - 1.194798 + - -2.128397 + - 0.18223099999999998 + - - 0.734863 + - -1.292609 + - -1.309131 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Propadienylidene.yml b/input/reference_sets/main/Propadienylidene.yml index 48ddcecf95..cd62ee3f24 100644 --- a/input/reference_sets/main/Propadienylidene.yml +++ b/input/reference_sets/main/Propadienylidene.yml @@ -85,6 +85,45 @@ calculated_data: - C - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 134.85687593290822 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.117 + - -2.9999999999999992e-06 + - -4.0e-06 + - - -0.20009099999999996 + - 0.0 + - -1.0e-06 + - - -1.479094 + - 2.9999999999999992e-06 + - 1.0e-06 + - - 1.683433 + - 0.927207 + - -5.9999999999999985e-06 + - - 1.683429 + - -0.927214 + - -5.9999999999999985e-06 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Propanamide.yml b/input/reference_sets/main/Propanamide.yml index 6f2361243e..1a018a91c7 100644 --- a/input/reference_sets/main/Propanamide.yml +++ b/input/reference_sets/main/Propanamide.yml @@ -161,6 +161,80 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -62.62905895782823 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.981936 + - 0.03587 + - 0.063421 + - - 0.650409 + - 0.759736 + - -0.022344 + - - -0.540949 + - -0.172452 + - 0.133692 + - - -1.754256 + - 0.440081 + - 0.062696 + - - -0.433766 + - -1.365943 + - 0.307669 + - - 2.061299 + - -0.723897 + - -0.71327 + - - 2.088574 + - -0.46796599999999994 + - 1.023408 + - - 2.806087 + - 0.740608 + - -0.053376 + - - 0.552562 + - 1.277284 + - -0.981497 + - - 0.579724 + - 1.5323359999999997 + - 0.749339 + - - -2.581463 + - -0.120481 + - 0.15821899999999994 + - - -1.844827 + - 1.427403 + - -0.081232 + isotopes: + - 12 + - 12 + - 12 + - 14 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - N + - O + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Propane.yml b/input/reference_sets/main/Propane.yml index 8c313d193c..82b4c4643b 100644 --- a/input/reference_sets/main/Propane.yml +++ b/input/reference_sets/main/Propane.yml @@ -150,6 +150,75 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -25.391016222083312 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.267722 + - -0.259869 + - -6.8e-05 + - - 0.0 + - 0.584768 + - -2.7e-05 + - - -1.267722 + - -0.259869 + - 8.5e-05 + - - 1.307616 + - -0.904467 + - -0.881503 + - - 1.307712 + - -0.904409 + - 0.881404 + - - 2.164296 + - 0.3623039999999999 + - -0.000138 + - - 5.2e-05 + - 1.2413019999999997 + - 0.874482 + - - -5.2e-05 + - 1.2412289999999997 + - -0.87459 + - - -2.164296 + - 0.3623039999999999 + - 0.000102 + - - -1.307712 + - -0.904483 + - -0.881334 + - - -1.307616 + - -0.904394 + - 0.8815729999999999 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Propene.yml b/input/reference_sets/main/Propene.yml index ba282dcdd9..098763d759 100644 --- a/input/reference_sets/main/Propene.yml +++ b/input/reference_sets/main/Propene.yml @@ -128,6 +128,65 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.66112375721237 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2283099999999996 + - -0.16217 + - -5.9999999999999985e-06 + - - -0.13454 + - 0.45170699999999997 + - -2.0e-05 + - - -1.273917 + - -0.222194 + - 1.7e-05 + - - 1.174861 + - -1.251561 + - 4.2e-05 + - - 1.797544 + - 0.154659 + - 0.877684 + - - 1.797527 + - 0.154582 + - -0.8777349999999998 + - - -0.168906 + - 1.538168 + - -6.6e-05 + - - -2.231242 + - 0.283628 + - 4.0e-06 + - - -1.289881 + - -1.3070169999999997 + - 6.3e-05 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Propionaldehyde.yml b/input/reference_sets/main/Propionaldehyde.yml index 4a7d4dd8d0..e88b2bbab3 100644 --- a/input/reference_sets/main/Propionaldehyde.yml +++ b/input/reference_sets/main/Propionaldehyde.yml @@ -139,6 +139,70 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -45.49327470765081 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4338749999999998 + - -0.502468 + - -2.0e-06 + - - 0.540568 + - 0.724312 + - -0.000229 + - - -0.931546 + - 0.421315 + - 0.00031 + - - -1.406378 + - -0.680294 + - 0.000875 + - - 1.246251 + - -1.119665 + - 0.878515 + - - 1.245749 + - -1.120355 + - -0.877927 + - - 2.484683 + - -0.212366 + - -0.000417 + - - 0.730483 + - 1.364871 + - -0.869538 + - - 0.730979 + - 1.365554 + - 0.868467 + - - -1.590756 + - 1.315472 + - 0.00015 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Propyl.yml b/input/reference_sets/main/Propyl.yml index a11ac62614..e1e2413290 100644 --- a/input/reference_sets/main/Propyl.yml +++ b/input/reference_sets/main/Propyl.yml @@ -18,7 +18,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 23.684058825672327 + value: 23.68405882567232 class: ThermoData xyz_dict: coords: @@ -140,6 +140,70 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 22.828579488610995 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.234226 + - -0.211792 + - 0.047549999999999995 + - - -0.079533 + - 0.560564 + - -0.0026489999999999994 + - - -1.281206 + - -0.301277 + - 0.116129 + - - 1.322151 + - -0.766702 + - 0.984097 + - - 2.091245 + - 0.45915 + - -0.026224 + - - 1.295118 + - -0.929805 + - -0.772387 + - - -0.08403499999999997 + - 1.313661 + - 0.800302 + - - -0.133775 + - 1.143716 + - -0.929589 + - - -2.26778 + - 0.09147299999999997 + - -0.09030899999999997 + - - -1.206041 + - -1.308098 + - 0.506787 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Propylene oxide.yml b/input/reference_sets/main/Propylene oxide.yml index 86137a715b..661279ae8c 100644 --- a/input/reference_sets/main/Propylene oxide.yml +++ b/input/reference_sets/main/Propylene oxide.yml @@ -139,6 +139,70 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -23.211002683475492 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.501473 + - 0.099457 + - 0.14828699999999997 + - - -0.149023 + - -0.044232 + - -0.483413 + - - 1.037693 + - 0.6118259999999998 + - 0.057016 + - - 0.8233089999999998 + - -0.7772879999999999 + - 0.244915 + - - -1.406421 + - 0.33224299999999996 + - 1.209418 + - - -2.070749 + - -0.826291 + - 0.048326 + - - -2.064799 + - 0.89886 + - -0.33730899999999997 + - - -0.150892 + - -0.268141 + - -1.548456 + - - 0.94394 + - 1.220177 + - 0.952745 + - - 1.863377 + - 0.870566 + - -0.599406 + isotopes: + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Propyne.yml b/input/reference_sets/main/Propyne.yml index 927a39b23b..f292e8eb87 100644 --- a/input/reference_sets/main/Propyne.yml +++ b/input/reference_sets/main/Propyne.yml @@ -106,6 +106,55 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 46.91087364179063 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.237185 + - -9.599999999999998e-05 + - 0.000114 + - - -0.218229 + - -2.7e-05 + - 3.5e-05 + - - -1.415265 + - -5.9999999999999985e-06 + - -2.3e-05 + - - 1.622493 + - -0.099963 + - 1.015779 + - - 1.6226499999999997 + - 0.929357 + - -0.421243 + - - 1.622536 + - -0.8297899999999999 + - -0.594124 + - - -2.478543 + - 8.0e-06 + - -8.0e-05 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Propynylidene.yml b/input/reference_sets/main/Propynylidene.yml index 44e9726401..ac8f0bc434 100644 --- a/input/reference_sets/main/Propynylidene.yml +++ b/input/reference_sets/main/Propynylidene.yml @@ -85,6 +85,45 @@ calculated_data: - C - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 128.20263819634027 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2647909999999998 + - -0.027004999999999994 + - -0.038186 + - - 0.0 + - 1.0e-06 + - -0.038186 + - - -1.2647909999999998 + - 0.027006 + - -0.038186 + - - 2.327938 + - -0.049705 + - -0.038186 + - - -2.327938 + - 0.049707 + - -0.038186 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Pyridine.yml b/input/reference_sets/main/Pyridine.yml index 8ce97c2746..ae5dabf99c 100644 --- a/input/reference_sets/main/Pyridine.yml +++ b/input/reference_sets/main/Pyridine.yml @@ -150,6 +150,75 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 33.230148272404804 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.135445 + - 0.717486 + - 0.0 + - - 0.000245 + - 1.4085869999999998 + - 0.0 + - - -1.135217 + - 0.717904 + - 0.0 + - - -1.190385 + - -0.667826 + - 0.0 + - - -0.000265 + - -1.375581 + - 0.0 + - - 1.190136 + - -0.668317 + - 0.0 + - - 2.050297 + - 1.3013249999999998 + - 0.0 + - - -2.049868 + - 1.3020539999999998 + - 0.0 + - - -2.146026 + - -1.175152 + - 0.0 + - - -0.000493 + - -2.458441 + - 0.0 + - - 2.145658 + - -1.175884 + - 0.0 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Pyrrolidine.yml b/input/reference_sets/main/Pyrrolidine.yml index 234e4cc29a..70d73bc438 100644 --- a/input/reference_sets/main/Pyrrolidine.yml +++ b/input/reference_sets/main/Pyrrolidine.yml @@ -183,6 +183,90 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -1.01202695430765 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.001915 + - -1.16513 + - -0.346211 + - - -1.153726 + - -0.44692 + - 0.172113 + - - -0.775044 + - 1.020774 + - -0.05730099999999999 + - - 0.771814 + - 1.023281 + - -0.057242 + - - 1.155244 + - -0.4431979999999999 + - 0.172097 + - - 0.003489 + - -2.1391 + - -0.078256 + - - -2.063649 + - -0.739368 + - -0.353565 + - - -1.310934 + - -0.626554 + - 1.248071 + - - -1.156354 + - 1.36399 + - -1.018563 + - - -1.1943019999999998 + - 1.66778 + - 0.712697 + - - 1.188906 + - 1.671577 + - 0.712848 + - - 1.15209 + - 1.3678189999999995 + - -1.018439 + - - 1.313069 + - -0.622365 + - 1.2480419999999999 + - - 2.06609 + - -0.732682 + - -0.353622 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/S-Ethyl thioacetate.yml b/input/reference_sets/main/S-Ethyl thioacetate.yml index 2689d0cb2d..a7343a281f 100644 --- a/input/reference_sets/main/S-Ethyl thioacetate.yml +++ b/input/reference_sets/main/S-Ethyl thioacetate.yml @@ -183,6 +183,90 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -55.8862361320025 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.274636 + - -0.5891309999999998 + - 0.6171879999999998 + - - -1.6043969999999999 + - 0.17500099999999996 + - -0.512244 + - - -0.088954 + - 1.026182 + - -0.013323 + - - 1.075527 + - -0.310134 + - -0.093536 + - - 2.468973 + - 0.079584 + - 0.331106 + - - 0.782321 + - -1.4205119999999998 + - -0.446529 + - - -3.193114 + - -1.056502 + - 0.255945 + - - -2.53055 + - 0.073081 + - 1.445099 + - - -1.618524 + - -1.375236 + - 0.989489 + - - -1.337078 + - -0.49104399999999987 + - -1.332077 + - - -2.25364 + - 0.957963 + - -0.905238 + - - 2.5801749999999997 + - 1.154388 + - 0.465611 + - - 3.175424 + - -0.278031 + - -0.41770899999999994 + - - 2.692081 + - -0.423946 + - 1.273235 + isotopes: + - 12 + - 12 + - 32 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/S-Isopropyl thioacetate.yml b/input/reference_sets/main/S-Isopropyl thioacetate.yml index 6a716b3de3..9856539f33 100644 --- a/input/reference_sets/main/S-Isopropyl thioacetate.yml +++ b/input/reference_sets/main/S-Isopropyl thioacetate.yml @@ -216,6 +216,105 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -61.95188269489358 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.6111389999999997 + - -1.2825289999999996 + - 0.7543139999999999 + - - 1.3117579999999995 + - -0.17446199999999998 + - -0.244566 + - - 2.5061059999999995 + - 0.743714 + - -0.470005 + - - -0.10049 + - 0.844922 + - 0.293128 + - - -1.465775 + - -0.187592 + - -0.168233 + - - -1.340189 + - -1.248692 + - -0.718612 + - - -2.808175999999999 + - 0.392559 + - 0.201806 + - - 0.748829 + - -1.934649 + - 0.885188 + - - 2.444179 + - -1.8897029999999997 + - 0.391501 + - - 1.8896299999999997 + - -0.8667109999999998 + - 1.724782 + - - 0.997108 + - -0.6167109999999998 + - -1.190379 + - - 2.805465 + - 1.239602 + - 0.456108 + - - 3.355459 + - 0.1541 + - -0.820452 + - - 2.289807 + - 1.509664 + - -1.215056 + - - -3.247486 + - -0.233024 + - 0.980561 + - - -2.736429 + - 1.417025 + - 0.563611 + - - -3.459155 + - 0.350319 + - -0.671318 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 16 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - O + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Succinic acid.yml b/input/reference_sets/main/Succinic acid.yml index 62e71618ba..bcb0c6340a 100644 --- a/input/reference_sets/main/Succinic acid.yml +++ b/input/reference_sets/main/Succinic acid.yml @@ -183,6 +183,90 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -196.6340095523607 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.679889 + - -0.200944 + - 0.477007 + - - -1.5383289999999998 + - -0.077959 + - -0.216312 + - - -1.2608219999999999 + - -0.7890259999999999 + - -1.142315 + - - -0.69708 + - 1.063648 + - 0.293106 + - - 0.696433 + - 1.061424 + - -0.3019 + - - 1.53798 + - -0.075808 + - 0.21672599999999995 + - - 1.260639 + - -0.779451 + - 1.148433 + - - 2.67959 + - -0.204082 + - -0.47555 + - - -3.168051 + - -0.938443 + - 0.090904 + - - -1.2196099999999996 + - 1.988733 + - 0.038119 + - - -0.6648579999999998 + - 1.008099 + - 1.3811949999999997 + - - 1.218723 + - 1.988678 + - -0.054405999999999996 + - - 0.664219 + - 0.9970709999999998 + - -1.389505 + - - 3.167933 + - -0.938313 + - -0.083494 + isotopes: + - 16 + - 12 + - 16 + - 12 + - 12 + - 12 + - 16 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - O + - C + - C + - C + - O + - O + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Succinonitrile.yml b/input/reference_sets/main/Succinonitrile.yml index a97ed3ec19..a44d10ef20 100644 --- a/input/reference_sets/main/Succinonitrile.yml +++ b/input/reference_sets/main/Succinonitrile.yml @@ -139,6 +139,70 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 54.904444521321004 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.9564559999999993 + - -0.202531 + - 8.6e-05 + - - 1.8703649999999996 + - 0.16411 + - 8.5e-05 + - - 0.479175 + - 0.601769 + - 8.4e-05 + - - -0.479173 + - -0.601765 + - 8.4e-05 + - - -1.870363 + - -0.164106 + - 8.5e-05 + - - -2.956454 + - 0.20253599999999994 + - 8.6e-05 + - - 0.306119 + - 1.2238239999999998 + - -0.879087 + - - 0.306118 + - 1.2238239999999998 + - 0.879255 + - - -0.306116 + - -1.22382 + - 0.879255 + - - -0.306117 + - -1.22382 + - -0.879087 + isotopes: + - 14 + - 12 + - 12 + - 12 + - 12 + - 14 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - C + - C + - C + - N + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Sulfanyl.yml b/input/reference_sets/main/Sulfanyl.yml index e41aa3f260..05961b7fbf 100644 --- a/input/reference_sets/main/Sulfanyl.yml +++ b/input/reference_sets/main/Sulfanyl.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 30.528548903397084 + value: 30.528548903397077 class: ThermoData xyz_dict: coords: @@ -52,6 +52,30 @@ calculated_data: symbols: - S - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 32.98768673742155 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.07927 + - - 0.0 + - 0.0 + - -1.263641 + isotopes: + - 32 + - 1 + symbols: + - S + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Sulfur Hexafluoride.yml b/input/reference_sets/main/Sulfur Hexafluoride.yml index 6b132a2c27..4e5be856c5 100644 --- a/input/reference_sets/main/Sulfur Hexafluoride.yml +++ b/input/reference_sets/main/Sulfur Hexafluoride.yml @@ -106,6 +106,55 @@ calculated_data: - F - F - F + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -283.96332724807763 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.0 + - - -0.545625 + - -1.2284009999999999 + - 0.802313 + - - -1.438292 + - 0.616999 + - -0.033479 + - - 0.289987 + - 0.7488069999999999 + - 1.3436769999999998 + - - 1.438292 + - -0.616999 + - 0.033479 + - - -0.289987 + - -0.7488069999999999 + - -1.3436769999999998 + - - 0.545625 + - 1.2284009999999999 + - -0.802313 + isotopes: + - 32 + - 19 + - 19 + - 19 + - 19 + - 19 + - 19 + symbols: + - S + - F + - F + - F + - F + - F + - F charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Sulfur dioxide.yml b/input/reference_sets/main/Sulfur dioxide.yml index 222a981c2f..e7e3f01d40 100644 --- a/input/reference_sets/main/Sulfur dioxide.yml +++ b/input/reference_sets/main/Sulfur dioxide.yml @@ -62,6 +62,35 @@ calculated_data: - O - S - O + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -67.10401179424896 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.2288979999999998 + - 0.0 + - 0.362307 + - - 0.0 + - 0.0 + - -0.362812 + - - -1.2288979999999998 + - 0.0 + - 0.362307 + isotopes: + - 16 + - 32 + - 16 + symbols: + - O + - S + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Sulfur monoxide.yml b/input/reference_sets/main/Sulfur monoxide.yml index 21ff05392c..7ccb8bbf63 100644 --- a/input/reference_sets/main/Sulfur monoxide.yml +++ b/input/reference_sets/main/Sulfur monoxide.yml @@ -52,6 +52,30 @@ calculated_data: symbols: - S - O + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.7974745058360733 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.49180799999999997 + - - 0.0 + - 0.0 + - -0.985004 + isotopes: + - 32 + - 16 + symbols: + - S + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Sulfur trioxide.yml b/input/reference_sets/main/Sulfur trioxide.yml index 2ea191a156..b2e6fd3151 100644 --- a/input/reference_sets/main/Sulfur trioxide.yml +++ b/input/reference_sets/main/Sulfur trioxide.yml @@ -73,6 +73,40 @@ calculated_data: - O - O - O + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -91.816490644484 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - -3.5e-05 + - - 0.0 + - 0.0 + - -1.41561 + - - -1.225934 + - 0.0 + - 0.707795 + - - 1.225934 + - 0.0 + - 0.707795 + isotopes: + - 32 + - 16 + - 16 + - 16 + symbols: + - S + - O + - O + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Sulfuric acid.yml b/input/reference_sets/main/Sulfuric acid.yml index b7f1ea027f..a58e34995a 100644 --- a/input/reference_sets/main/Sulfuric acid.yml +++ b/input/reference_sets/main/Sulfuric acid.yml @@ -106,6 +106,55 @@ calculated_data: - O - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -167.59789405297732 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.035807 + - -0.6584099999999999 + - 0.8318399999999998 + - - -1.0e-06 + - 5.9999999999999985e-06 + - -0.1595 + - - -0.631018 + - 1.07492 + - -0.825192 + - - 1.035818 + - 0.6583379999999999 + - 0.8318829999999999 + - - 0.631008 + - -1.074849 + - -0.825293 + - - -1.681842 + - 0.003443 + - 1.105975 + - - 1.681856 + - -0.003539 + - 1.105956 + isotopes: + - 16 + - 32 + - 16 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - S + - O + - O + - O + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Sulfuryl chloride.yml b/input/reference_sets/main/Sulfuryl chloride.yml index 51da67b26d..59ad80f3fa 100644 --- a/input/reference_sets/main/Sulfuryl chloride.yml +++ b/input/reference_sets/main/Sulfuryl chloride.yml @@ -84,6 +84,45 @@ calculated_data: - Cl - Cl - O + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -82.31536747814413 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.0e-06 + - -1.174781 + - -1.241112 + - - -1.0e-06 + - -0.501705 + - 0.0 + - - -1.552309 + - 0.788844 + - 1.0e-06 + - - 1.552311 + - 0.78884 + - 2.0e-06 + - - -2.0e-06 + - -1.174786 + - 1.2411079999999999 + isotopes: + - 16 + - 32 + - 35 + - 35 + - 16 + symbols: + - O + - S + - Cl + - Cl + - O charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Tetrachloromethane.yml b/input/reference_sets/main/Tetrachloromethane.yml index 2c5b461e47..c0ce053808 100644 --- a/input/reference_sets/main/Tetrachloromethane.yml +++ b/input/reference_sets/main/Tetrachloromethane.yml @@ -84,6 +84,45 @@ calculated_data: - Cl - Cl - Cl + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -20.70839457172351 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.4e-05 + - 4.6e-05 + - 2.6e-05 + - - 0.613375 + - -1.2002819999999996 + - 1.146279 + - - -1.366756 + - 0.8610199999999999 + - 0.7224379999999998 + - - 1.284061 + - 1.153396 + - -0.389855 + - - -0.530735 + - -0.813868 + - -1.478756 + isotopes: + - 12 + - 35 + - 35 + - 35 + - 35 + symbols: + - C + - Cl + - Cl + - Cl + - Cl charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Tetrafluoroethylene.yml b/input/reference_sets/main/Tetrafluoroethylene.yml index d184b49dda..f31649c5b0 100644 --- a/input/reference_sets/main/Tetrafluoroethylene.yml +++ b/input/reference_sets/main/Tetrafluoroethylene.yml @@ -95,6 +95,50 @@ calculated_data: - F - F - F + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -164.06516653918302 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.659364 + - 9.0e-06 + - 0.0 + - - -0.659342 + - 8.0e-06 + - 0.0 + - - -1.3813259999999996 + - -1.094491 + - 0.0 + - - -1.381304 + - 1.094529 + - 0.0 + - - 1.3813259999999996 + - -1.094512 + - 0.0 + - - 1.381348 + - 1.094508 + - 0.0 + isotopes: + - 12 + - 12 + - 19 + - 19 + - 19 + - 19 + symbols: + - C + - C + - F + - F + - F + - F charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Tetrafluoromethane.yml b/input/reference_sets/main/Tetrafluoromethane.yml index 35afe4313d..0f6cf54ff7 100644 --- a/input/reference_sets/main/Tetrafluoromethane.yml +++ b/input/reference_sets/main/Tetrafluoromethane.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -225.1856464877471 + value: -225.18564648774705 class: ThermoData xyz_dict: coords: @@ -84,6 +84,45 @@ calculated_data: - F - F - F + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -223.487592127874 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.0e-06 + - 1.0e-05 + - -2.9999999999999992e-06 + - - -0.163014 + - 0.273387 + - -1.279586 + - - -0.925059 + - 0.6225459999999998 + - 0.70382 + - - -0.10552799999999998 + - -1.300774 + - 0.18839 + - - 1.193609 + - 0.404829 + - 0.38738999999999996 + isotopes: + - 12 + - 19 + - 19 + - 19 + - 19 + symbols: + - C + - F + - F + - F + - F charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml b/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml index 8d4e4c4192..79383d9ea2 100644 --- a/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml +++ b/input/reference_sets/main/Tetrahydro-2-methylthiophene.yml @@ -205,6 +205,100 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.434771153820321 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.261339 + - -0.127816 + - 0.219099 + - - -0.8758299999999999 + - -0.22247299999999998 + - -0.395312 + - - -0.034094 + - -1.377148 + - 0.139196 + - - 1.419435 + - -1.057457 + - -0.17818599999999998 + - - 1.656481 + - 0.374781 + - 0.291569 + - - 0.119197 + - 1.286765 + - -0.071251 + - - -2.832037 + - -1.033558 + - -0.0016479999999999995 + - - -2.194698 + - -0.013431 + - 1.302429 + - - -2.8176309999999996 + - 0.722291 + - -0.177952 + - - -0.9697849999999999 + - -0.32074899999999995 + - -1.479223 + - - -0.169973 + - -1.449964 + - 1.222833 + - - -0.355556 + - -2.324602 + - -0.299318 + - - 2.110607 + - -1.7497399999999999 + - 0.306142 + - - 1.5839 + - -1.123903 + - -1.256584 + - - 2.489333 + - 0.850181 + - -0.223984 + - - 1.849156 + - 0.408013 + - 1.3643499999999997 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - S + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Tetrahydro-2H-pyran.yml b/input/reference_sets/main/Tetrahydro-2H-pyran.yml index d4270ff186..1d89dbd33a 100644 --- a/input/reference_sets/main/Tetrahydro-2H-pyran.yml +++ b/input/reference_sets/main/Tetrahydro-2H-pyran.yml @@ -205,6 +205,100 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -53.4238584375511 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.172829 + - -0.764705 + - 0.201578 + - - 1.247979 + - 0.6949019999999998 + - -0.222975 + - - -0.003354 + - 1.4408739999999995 + - 0.233651 + - - -1.251223 + - 0.689093 + - -0.22291899999999998 + - - -1.169268 + - -0.770148 + - 0.201631 + - - 0.003222 + - -1.3923729999999999 + - -0.275253 + - - 2.011337 + - -1.336769 + - -0.196322 + - - 1.206331 + - -0.8329349999999998 + - 1.300723 + - - 2.149958 + - 1.150647 + - 0.19248599999999996 + - - 1.329117 + - 0.7407489999999998 + - -1.31284 + - - -0.0057399999999999994 + - 2.463916 + - -0.147178 + - - -0.003487 + - 1.508752 + - 1.327337 + - - -2.155294 + - 1.140637 + - 0.192582 + - - -1.332623 + - 0.7345609999999999 + - -1.312781 + - - -2.005126 + - -1.346105 + - -0.196229 + - - -1.202402 + - -0.838531 + - 1.300778 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - O + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml b/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml index 975e1c2bf6..a6b54ac6c2 100644 --- a/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml +++ b/input/reference_sets/main/Tetrahydro-2H-thiopyran.yml @@ -23,7 +23,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -15.382897580023986 + value: -15.382897580023982 class: ThermoData xyz_dict: coords: @@ -205,6 +205,100 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -16.01636854569799 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.708559 + - 2.7e-05 + - -0.16385999999999995 + - - 0.97894 + - 1.274217 + - 0.255728 + - - -0.4234479999999999 + - 1.366012 + - -0.33173199999999997 + - - -1.493359 + - -2.1e-05 + - 0.182376 + - - -0.423408 + - -1.366019 + - -0.331741 + - - 0.978978 + - -1.274187 + - 0.255719 + - - 2.714824 + - 4.0e-05 + - 0.260608 + - - 1.830399 + - 3.2e-05 + - -1.253274 + - - 0.91282 + - 1.317528 + - 1.3464779999999998 + - - 1.554385 + - 2.146543 + - -0.06744 + - - -0.378159 + - 1.389348 + - -1.4242259999999998 + - - -0.92686 + - 2.275978 + - -0.004167 + - - -0.926793 + - -2.276003 + - -0.004181 + - - -0.378118 + - -1.389348 + - -1.424235 + - - 0.912858 + - -1.317507 + - 1.34647 + - - 1.554448 + - -2.146494 + - -0.067455 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml b/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml index f41f8e8a60..225d593920 100644 --- a/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml +++ b/input/reference_sets/main/Tetrahydro-3-methylthiophene.yml @@ -205,6 +205,100 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -15.407917176527338 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.4666979999999996 + - 0.19460299999999997 + - 0.048669 + - - -1.012114 + - 0.006047 + - -0.3560759999999999 + - - -0.121771 + - 1.165143 + - 0.08954099999999998 + - - 1.597461 + - 0.565197 + - 0.025871 + - - 1.113211 + - -1.1919629999999997 + - -0.106014 + - - -0.370282 + - -1.248101 + - 0.231642 + - - -2.561067 + - 0.249635 + - 1.136267 + - - -2.878863 + - 1.114038 + - -0.371087 + - - -3.081354 + - -0.6372689999999999 + - -0.30016899999999996 + - - -0.9522509999999998 + - -0.064411 + - -1.447489 + - - -0.22522 + - 2.035366 + - -0.557678 + - - -0.366966 + - 1.463362 + - 1.111086 + - - 1.2983219999999998 + - -1.539095 + - -1.122974 + - - 1.7202279999999996 + - -1.783739 + - 0.577041 + - - -0.506282 + - -1.245031 + - 1.317562 + - - -0.830269 + - -2.159261 + - -0.157297 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Tetrahydrofuran.yml b/input/reference_sets/main/Tetrahydrofuran.yml index 23163611ab..a251fe383b 100644 --- a/input/reference_sets/main/Tetrahydrofuran.yml +++ b/input/reference_sets/main/Tetrahydrofuran.yml @@ -172,6 +172,85 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -43.85891887118488 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.003279 + - -1.240519 + - -0.005158 + - - -1.159145 + - -0.426111 + - 0.127389 + - - -0.726803 + - 0.992091 + - -0.226532 + - - 0.730773 + - 0.9874449999999999 + - 0.228045 + - - 1.156421 + - -0.430886 + - -0.133395 + - - -1.524283 + - -0.478528 + - 1.160277 + - - -1.9396149999999996 + - -0.812814 + - -0.530916 + - - -1.333595 + - 1.751583 + - 0.265095 + - - -0.786735 + - 1.151083 + - -1.305413 + - - 1.34115 + - 1.74666 + - -0.259557 + - - 0.791441 + - 1.140432 + - 1.307752 + - - 1.935045 + - -0.824753 + - 0.522844 + - - 1.521324 + - -0.479548 + - -1.1665489999999996 + isotopes: + - 16 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - O + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Tetrahydrothiophene.yml b/input/reference_sets/main/Tetrahydrothiophene.yml index 27e7475ef6..7a471c7375 100644 --- a/input/reference_sets/main/Tetrahydrothiophene.yml +++ b/input/reference_sets/main/Tetrahydrothiophene.yml @@ -172,6 +172,85 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -8.477414970393522 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.273849 + - -0.7110669999999998 + - 0.274167 + - - 1.273885 + - 0.7110619999999999 + - -0.274132 + - - -0.057851 + - 1.330544 + - 0.134781 + - - -1.301483 + - 1.6e-05 + - -0.00010299999999999997 + - - -0.057857 + - -1.33053 + - -0.134873 + - - 1.34854 + - -0.684217 + - 1.364258 + - - 2.113325 + - -1.29799 + - -0.103049 + - - 2.113334 + - 1.297972 + - 0.103163 + - - 1.34868 + - 0.684211 + - -1.364216 + - - -0.024507 + - 1.68799 + - 1.164494 + - - -0.3478319999999999 + - 2.158395 + - -0.510134 + - - -0.347911 + - -2.158378 + - 0.510013 + - - -0.024422 + - -1.6879739999999999 + - -1.164583 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Tetramethylthiourea.yml b/input/reference_sets/main/Tetramethylthiourea.yml index 9e029de455..77f07fb5e7 100644 --- a/input/reference_sets/main/Tetramethylthiourea.yml +++ b/input/reference_sets/main/Tetramethylthiourea.yml @@ -27,7 +27,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 10.309648248463947 + value: 10.309648248463944 class: ThermoData xyz_dict: coords: @@ -249,6 +249,120 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 8.510878783209858 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.408954 + - -0.215113 + - 0.35824 + - - 1.151874 + - 0.430964 + - 0.044853 + - - 1.29524 + - 1.661847 + - -0.714207 + - - 9.0e-06 + - -0.30328199999999994 + - -8.0e-05 + - - 2.0e-05 + - -1.9708879999999998 + - -0.000213 + - - -1.151865 + - 0.430957 + - -0.044897 + - - -2.408937 + - -0.215087 + - -0.358387 + - - -1.295247 + - 1.6617169999999997 + - 0.714359 + - - 3.114218 + - 0.551324 + - 0.684621 + - - 2.823745 + - -0.738187 + - -0.509702 + - - 2.268725 + - -0.941258 + - 1.154167 + - - 2.086728 + - 1.535796 + - -1.4586 + - - 1.56159 + - 2.505819 + - -0.071899 + - - 0.373512 + - 1.895563 + - -1.239373 + - - -2.823721 + - -0.7383039999999998 + - 0.509472 + - - -3.1142109999999996 + - 0.551394 + - -0.6846449999999997 + - - -2.268699 + - -0.9411019999999998 + - -1.154429 + - - -0.37352099999999994 + - 1.895361 + - 1.239562 + - - -2.086733 + - 1.535537 + - 1.458733 + - - -1.561607 + - 2.5057879999999995 + - 0.072185 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 32 + - 14 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - S + - N + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Thietane.yml b/input/reference_sets/main/Thietane.yml index 93148601fe..c7a46369a2 100644 --- a/input/reference_sets/main/Thietane.yml +++ b/input/reference_sets/main/Thietane.yml @@ -139,6 +139,70 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 13.320673455207965 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.086659 + - -0.03272 + - 0.0 + - - -0.336342 + - 0.12648 + - -1.144333 + - - -1.325835 + - -0.147637 + - 0.0 + - - -0.336342 + - 0.12648 + - 1.144333 + - - -0.406978 + - 1.136476 + - -1.5470209999999995 + - - -0.335798 + - -0.590947 + - -1.961977 + - - -1.631215 + - -1.1936279999999995 + - 0.0 + - - -2.222223 + - 0.473836 + - 0.0 + - - -0.406978 + - 1.136476 + - 1.5470209999999995 + - - -0.335798 + - -0.590947 + - 1.961977 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Thiirane.yml b/input/reference_sets/main/Thiirane.yml index 603e9095f4..2ffb10c471 100644 --- a/input/reference_sets/main/Thiirane.yml +++ b/input/reference_sets/main/Thiirane.yml @@ -106,6 +106,55 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 17.69950235534337 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.79877 + - -0.738804 + - -4.5e-05 + - - 0.798983 + - 0.7386219999999999 + - -2.3e-05 + - - -0.85215 + - 0.00014799999999999994 + - 0.000129 + - - 1.079147 + - -1.248485 + - 0.912916 + - - 1.078968 + - -1.248457 + - -0.913077 + - - 1.079329 + - 1.248222 + - -0.913039 + - - 1.079508 + - 1.248194 + - 0.912954 + isotopes: + - 12 + - 12 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - S + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Thiophene.yml b/input/reference_sets/main/Thiophene.yml index 4ad0929bca..101c6c87c5 100644 --- a/input/reference_sets/main/Thiophene.yml +++ b/input/reference_sets/main/Thiophene.yml @@ -128,6 +128,65 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 28.08142087414004 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.181182 + - 1.0e-06 + - 0.0 + - - -0.003238 + - 1.229202 + - 0.0 + - - -1.261031 + - 0.7098129999999998 + - 0.0 + - - -1.261029 + - -0.709816 + - 0.0 + - - -0.0032359999999999993 + - -1.229202 + - 0.0 + - - 0.286092 + - 2.267621 + - 0.0 + - - -2.155544 + - 1.3158179999999997 + - 0.0 + - - -2.155542 + - -1.315822 + - 0.0 + - - 0.286095 + - -2.267621 + - 0.0 + isotopes: + - 32 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - S + - C + - C + - C + - C + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Thiourea.yml b/input/reference_sets/main/Thiourea.yml index 692197716f..26b53afff7 100644 --- a/input/reference_sets/main/Thiourea.yml +++ b/input/reference_sets/main/Thiourea.yml @@ -117,6 +117,60 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 3.2304344212186256 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.041405 + - -1.141831 + - 0.039666 + - - -0.313758 + - 1.0e-06 + - -2.9999999999999992e-06 + - - -1.041423 + - 1.141821 + - -0.039676 + - - 1.346106 + - 1.3e-05 + - 2.9999999999999992e-06 + - - -2.007218 + - -1.14794 + - -0.23786499999999997 + - - -0.527333 + - -1.998869 + - -0.049742 + - - -2.007239 + - 1.147914 + - 0.237846 + - - -0.527366 + - 1.998867 + - 0.04973399999999999 + isotopes: + - 14 + - 12 + - 14 + - 32 + - 1 + - 1 + - 1 + - 1 + symbols: + - N + - C + - N + - S + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Toluene.yml b/input/reference_sets/main/Toluene.yml index 9d9c822e81..3307ef0220 100644 --- a/input/reference_sets/main/Toluene.yml +++ b/input/reference_sets/main/Toluene.yml @@ -22,7 +22,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 15.180714733590678 + value: 15.180714733590674 class: ThermoData xyz_dict: coords: @@ -194,6 +194,95 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 12.262755418134105 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.892049 + - 0.005809 + - 0.011078 + - - 1.190419 + - 1.199085 + - -0.068022 + - - -0.195777 + - 1.1923819999999998 + - -0.08221 + - - -0.907511 + - -0.001556 + - -0.016349 + - - -0.190943 + - -1.191917 + - 0.059244 + - - 1.195354 + - -1.191234 + - 0.07377999999999998 + - - -2.411145 + - -0.003278 + - 0.001051 + - - 2.974586 + - 0.008546 + - 0.019643 + - - 1.724277 + - 2.139795 + - -0.122249 + - - -0.735689 + - 2.130366 + - -0.147925 + - - -0.72697 + - -2.133295 + - 0.105028 + - - 1.7330359999999996 + - -2.129583 + - 0.13102 + - - -2.815258 + - 0.843552 + - -0.554689 + - - -2.811924 + - -0.919272 + - -0.434285 + - - -2.7861609999999994 + - 0.066101 + - 1.025358 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Trichloromethyl.yml b/input/reference_sets/main/Trichloromethyl.yml index cc97baedb9..82b3beb83c 100644 --- a/input/reference_sets/main/Trichloromethyl.yml +++ b/input/reference_sets/main/Trichloromethyl.yml @@ -74,6 +74,40 @@ calculated_data: - Cl - Cl - Cl + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 14.507887693826904 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -3.899999999999999e-05 + - 0.000112 + - -0.24657 + - - 0.084465 + - -1.6812339999999997 + - 0.030288 + - - -1.498332 + - 0.767612 + - 0.030401 + - - 1.413852 + - 0.913881 + - 0.030394 + isotopes: + - 12 + - 35 + - 35 + - 35 + symbols: + - C + - Cl + - Cl + - Cl charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Trifluoromethyl.yml b/input/reference_sets/main/Trifluoromethyl.yml index b7e2fb6cf8..163f5e199c 100644 --- a/input/reference_sets/main/Trifluoromethyl.yml +++ b/input/reference_sets/main/Trifluoromethyl.yml @@ -74,6 +74,40 @@ calculated_data: - F - F - F + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -114.81965539139753 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 4.0e-06 + - -1.8e-05 + - 0.323057 + - - 1.094377 + - -0.610969 + - -0.071415 + - - -0.018095 + - 1.253246 + - -0.071397 + - - -1.076273 + - -0.642267 + - -0.071392 + isotopes: + - 12 + - 19 + - 19 + - 19 + symbols: + - C + - F + - F + - F charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Trimethylamine.yml b/input/reference_sets/main/Trimethylamine.yml index b60dd4df5a..998c4e9e46 100644 --- a/input/reference_sets/main/Trimethylamine.yml +++ b/input/reference_sets/main/Trimethylamine.yml @@ -172,6 +172,85 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.844108513372276 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.734351 + - 1.167756 + - -0.063576 + - - 4.3e-05 + - 7.399999999999997e-05 + - 0.36946 + - - -1.378335 + - 0.05203699999999999 + - -0.06369 + - - 0.644201 + - -1.219715 + - -0.063377 + - - 0.258166 + - 2.070903 + - 0.321873 + - - 1.754421 + - 1.130322 + - 0.322457 + - - 0.787827 + - 1.252126 + - -1.164521 + - - -1.922507 + - -0.811623 + - 0.3222199999999999 + - - -1.478088 + - 0.05555 + - -1.16464 + - - -1.855911 + - 0.954427 + - 0.321814 + - - 0.6909769999999997 + - -1.308184 + - -1.164297 + - - 0.101467 + - -2.08434 + - 0.322385 + - - 1.664266 + - -1.259107 + - 0.322465 + isotopes: + - 12 + - 14 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - N + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Trimethylthiirane.yml b/input/reference_sets/main/Trimethylthiirane.yml index 3e3865d77f..1c2ba3866b 100644 --- a/input/reference_sets/main/Trimethylthiirane.yml +++ b/input/reference_sets/main/Trimethylthiirane.yml @@ -205,6 +205,100 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -5.784471676978829 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.9506089999999998 + - -0.816004 + - -0.382454 + - - -0.734538 + - 0.023947999999999997 + - -0.666694 + - - 0.584532 + - -0.20694099999999999 + - -0.030627 + - - -0.253269 + - 1.33563 + - 0.506312 + - - 0.741241 + - -1.291907 + - 1.008833 + - - 1.8116849999999998 + - -0.016118 + - -0.892537 + - - -2.853711 + - -0.286119 + - -0.686598 + - - -2.043804 + - -1.054196 + - 0.675463 + - - -1.901288 + - -1.750771 + - -0.947947 + - - -0.675722 + - 0.362267 + - -1.697387 + - - 1.6221479999999997 + - -1.097745 + - 1.622416 + - - 0.881828 + - -2.259312 + - 0.517149 + - - -0.11907299999999998 + - -1.358924 + - 1.670462 + - - 1.660863 + - 0.7743369999999998 + - -1.626923 + - - 2.6761759999999994 + - 0.246335 + - -0.280614 + - - 2.04258 + - -0.946354 + - -1.42047 + isotopes: + - 12 + - 12 + - 12 + - 32 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - S + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Trioxidane.yml b/input/reference_sets/main/Trioxidane.yml index f7c99c50ce..743d567a6e 100644 --- a/input/reference_sets/main/Trioxidane.yml +++ b/input/reference_sets/main/Trioxidane.yml @@ -84,6 +84,45 @@ calculated_data: - O - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -19.21818574567779 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.126857 + - -0.238854 + - 0.114084 + - - 1.0e-06 + - 0.5874339999999998 + - 1.0e-05 + - - -1.126851 + - -0.23885599999999998 + - -0.11409 + - - 1.312549 + - -0.468537 + - -0.805947 + - - -1.312542 + - -0.468568 + - 0.805934 + isotopes: + - 16 + - 16 + - 16 + - 1 + - 1 + symbols: + - O + - O + - O + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Trioxidanyl.yml b/input/reference_sets/main/Trioxidanyl.yml index fef41aafb6..d892b1252c 100644 --- a/input/reference_sets/main/Trioxidanyl.yml +++ b/input/reference_sets/main/Trioxidanyl.yml @@ -74,6 +74,40 @@ calculated_data: - O - O - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.1137279925436525 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.138756 + - -0.112677 + - -5.0e-06 + - - -0.15983799999999998 + - 0.535203 + - 5.0e-06 + - - -1.093947 + - -0.291899 + - -2.9999999999999992e-06 + - - 0.869915 + - -1.045745 + - -5.0e-06 + isotopes: + - 16 + - 16 + - 16 + - 1 + symbols: + - O + - O + - O + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Vinoxide.yml b/input/reference_sets/main/Vinoxide.yml index ccc555df67..4dd7e00bab 100644 --- a/input/reference_sets/main/Vinoxide.yml +++ b/input/reference_sets/main/Vinoxide.yml @@ -95,6 +95,50 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -35.45034369561534 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.175386 + - -0.169951 + - 0.0 + - - -0.100136 + - 0.3491749999999999 + - 0.0 + - - -1.218733 + - -0.225935 + - 0.0 + - - 2.032414 + - 0.496108 + - 0.0 + - - 1.34763 + - -1.243239 + - 0.0 + - - -0.10582099999999997 + - 1.476971 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Vinoxy.yml b/input/reference_sets/main/Vinoxy.yml index 09bab8ddb4..af55820a82 100644 --- a/input/reference_sets/main/Vinoxy.yml +++ b/input/reference_sets/main/Vinoxy.yml @@ -96,6 +96,50 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.6513529554988615 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.162697 + - -0.171089 + - 0.0 + - - -0.136622 + - 0.405172 + - 0.0 + - - -1.163182 + - -0.263586 + - 0.0 + - - 2.049142 + - 0.44967 + - 0.0 + - - 1.2638019999999999 + - -1.248674 + - 0.0 + - - -0.193174 + - 1.508159 + - 0.0 + isotopes: + - 12 + - 12 + - 16 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Vinyl anion.yml b/input/reference_sets/main/Vinyl anion.yml index 4c9bf4b1a9..f013170617 100644 --- a/input/reference_sets/main/Vinyl anion.yml +++ b/input/reference_sets/main/Vinyl anion.yml @@ -84,6 +84,45 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 60.38407969327625 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.572192 + - -0.027935 + - 0.0 + - - -0.7589149999999998 + - 0.198002 + - 0.0 + - - 1.296325 + - 0.800395 + - 0.0 + - - 1.073947 + - -1.015516 + - 0.0 + - - -1.268561 + - -0.798736 + - 0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H charge: -1 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Vinyl chloride.yml b/input/reference_sets/main/Vinyl chloride.yml index 0e1e45c17a..af40eeb087 100644 --- a/input/reference_sets/main/Vinyl chloride.yml +++ b/input/reference_sets/main/Vinyl chloride.yml @@ -95,6 +95,50 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 5.802746382802307 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.643205 + - -0.276389 + - 0.000108 + - - 0.578543 + - 0.500148 + - 8.3e-05 + - - -1.041934 + - -0.10629899999999998 + - -0.000238 + - - 1.569588 + - -1.355551 + - -7.3e-05 + - - 2.627981 + - 0.17203399999999996 + - 0.000315 + - - 0.622654 + - 1.580231 + - 0.00026 + isotopes: + - 12 + - 12 + - 35 + - 1 + - 1 + - 1 + symbols: + - C + - C + - Cl + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Vinyl ether.yml b/input/reference_sets/main/Vinyl ether.yml index b3b48b716b..3d55e71a1b 100644 --- a/input/reference_sets/main/Vinyl ether.yml +++ b/input/reference_sets/main/Vinyl ether.yml @@ -18,7 +18,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -1.906320226589755 + value: -1.9063202265897545 class: ThermoData xyz_dict: coords: @@ -150,6 +150,75 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.1386333649673537 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -2.143848 + - 0.211966 + - 0.204878 + - - -0.9280619999999998 + - 0.208362 + - -0.309152 + - - -0.037981 + - -0.788257 + - -0.039899 + - - 1.282164 + - -0.478733 + - 0.008402 + - - 1.8194539999999997 + - 0.724957 + - 0.141773 + - - -2.847116 + - 0.975966 + - -0.09182499999999999 + - - -2.4605819999999996 + - -0.545067 + - 0.9094569999999998 + - - -0.573208 + - 0.955132 + - -1.013407 + - - 1.8791279999999995 + - -1.378928 + - -0.061299 + - - 2.895393 + - 0.815281 + - 0.158997 + - - 1.2320749999999998 + - 1.625275 + - 0.256124 + isotopes: + - 12 + - 12 + - 16 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - O + - C + - C + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Vinyl fluoride.yml b/input/reference_sets/main/Vinyl fluoride.yml index af07ff4ecb..d293d45090 100644 --- a/input/reference_sets/main/Vinyl fluoride.yml +++ b/input/reference_sets/main/Vinyl fluoride.yml @@ -95,6 +95,50 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -33.646402992074094 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.171872 + - -0.200675 + - 0.0 + - - 0.018213 + - 0.430796 + - 0.0 + - - -1.151777 + - -0.21738 + - 0.0 + - - 1.226195 + - -1.280617 + - 0.0 + - - 2.086927 + - 0.372792 + - 0.0 + - - -0.11415 + - 1.5058649999999998 + - 0.0 + isotopes: + - 12 + - 12 + - 19 + - 1 + - 1 + - 1 + symbols: + - C + - C + - F + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Vinyl.yml b/input/reference_sets/main/Vinyl.yml index ae4c77e58b..a1e39d3d1d 100644 --- a/input/reference_sets/main/Vinyl.yml +++ b/input/reference_sets/main/Vinyl.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 70.45643321044216 + value: 70.45643321044213 class: ThermoData xyz_dict: coords: @@ -85,6 +85,45 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 71.18149254646862 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.584216 + - -0.029348 + - 0.0 + - - -0.7041469999999997 + - 0.147434 + - 0.0 + - - 1.281256 + - 0.804133 + - 0.0 + - - 1.024975 + - -1.02761 + - 0.0 + - - -1.5968399999999998 + - -0.4599149999999999 + - 0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + - 1 + symbols: + - C + - C + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Vinylidene.yml b/input/reference_sets/main/Vinylidene.yml index 4779d84334..baba439e7d 100644 --- a/input/reference_sets/main/Vinylidene.yml +++ b/input/reference_sets/main/Vinylidene.yml @@ -74,6 +74,40 @@ calculated_data: - C - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 99.80358998260641 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.816475 + - -7.0e-06 + - 0.0 + - - -0.472911 + - 2.9999999999999992e-06 + - 0.0 + - - -1.019642 + - 0.939378 + - 0.0 + - - -1.019662 + - -0.93936 + - 0.0 + isotopes: + - 12 + - 12 + - 1 + - 1 + symbols: + - C + - C + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/Water.yml b/input/reference_sets/main/Water.yml index 0ed41946bd..6afbfd8291 100644 --- a/input/reference_sets/main/Water.yml +++ b/input/reference_sets/main/Water.yml @@ -62,6 +62,35 @@ calculated_data: - O - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -53.25139264560639 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.0 + - 0.0 + - 0.11329999999999997 + - - -0.761884 + - 0.0 + - -0.466776 + - - 0.761884 + - 0.0 + - -0.466776 + isotopes: + - 16 + - 1 + - 1 + symbols: + - O + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/cis-12-Dichloroethene.yml b/input/reference_sets/main/cis-12-Dichloroethene.yml index 2d8d2387ae..c0015d7985 100644 --- a/input/reference_sets/main/cis-12-Dichloroethene.yml +++ b/input/reference_sets/main/cis-12-Dichloroethene.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 0.5835034338117222 + value: 0.583503433811722 class: ThermoData xyz_dict: coords: @@ -95,6 +95,50 @@ calculated_data: - Cl - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 0.1520962031637398 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.660782 + - 0.0 + - 0.9580089999999999 + - - -1.645862 + - 0.0 + - -0.444909 + - - 0.660782 + - 0.0 + - 0.9580089999999999 + - - 1.645862 + - 0.0 + - -0.444909 + - - -1.207426 + - 0.0 + - 1.8899479999999997 + - - 1.207426 + - 0.0 + - 1.8899479999999997 + isotopes: + - 12 + - 35 + - 12 + - 35 + - 1 + - 1 + symbols: + - C + - Cl + - C + - Cl + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/cyclohexene.yml b/input/reference_sets/main/cyclohexene.yml index 8630b34d3d..9cc1e53afc 100644 --- a/input/reference_sets/main/cyclohexene.yml +++ b/input/reference_sets/main/cyclohexene.yml @@ -205,6 +205,100 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -0.8587824959735507 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.66105 + - -1.298735 + - -0.05579 + - - -0.661162 + - -1.298684 + - 0.055727 + - - -1.488657 + - -0.045921 + - 0.10768599999999999 + - - -0.691442 + - 1.183592 + - -0.321665 + - - 0.69153 + - 1.183521 + - 0.321719 + - - 1.488646 + - -0.046036 + - -0.107691 + - - 1.190358 + - -2.244488 + - -0.111387 + - - -1.190546 + - -2.244398 + - 0.11128 + - - -2.371492 + - -0.164732 + - -0.526381 + - - -1.8708999999999996 + - 0.09110099999999999 + - 1.126248 + - - -1.2361369999999996 + - 2.094445 + - -0.065321 + - - -0.57798 + - 1.176523 + - -1.410495 + - - 0.578067 + - 1.1764099999999997 + - 1.410549 + - - 1.236298 + - 2.094343 + - 0.065418 + - - 1.8708999999999996 + - 0.091003 + - -1.126246 + - - 2.371471 + - -0.164947 + - 0.526371 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/iso-Butane.yml b/input/reference_sets/main/iso-Butane.yml index 87fc5678ee..679552bc00 100644 --- a/input/reference_sets/main/iso-Butane.yml +++ b/input/reference_sets/main/iso-Butane.yml @@ -183,6 +183,90 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -32.028007918155716 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.9426209999999998 + - 1.103951 + - -0.096871 + - - -8.8e-05 + - -5.8e-05 + - 0.37279 + - - 1.4273269999999998 + - 0.264212 + - -0.09671 + - - -0.484863 + - -1.368398 + - -0.096729 + - - -1.9605779999999997 + - 0.935887 + - 0.260939 + - - -0.61667 + - 2.082963 + - 0.260647 + - - -0.9750759999999998 + - 1.141682 + - -1.189689 + - - -0.000124 + - -1.3e-05 + - 1.468243 + - - 2.112208 + - -0.507538 + - 0.260874 + - - 1.7906739999999997 + - 1.229813 + - 0.261201 + - - 1.4763989999999998 + - 0.273482 + - -1.189523 + - - -1.495663 + - -1.575724 + - 0.260785 + - - 0.16976 + - -2.165828 + - 0.261188 + - - -0.501301 + - -1.415525 + - -1.189545 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/iso-Butyl.yml b/input/reference_sets/main/iso-Butyl.yml index 93432b1c35..8a07e20cd3 100644 --- a/input/reference_sets/main/iso-Butyl.yml +++ b/input/reference_sets/main/iso-Butyl.yml @@ -173,6 +173,85 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 16.80023043642061 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -1.26312 + - 0.677258 + - 0.10225299999999997 + - - 4.0e-06 + - -0.059037999999999986 + - -0.346808 + - - 1.26318 + - 0.677154 + - 0.102276 + - - -5.899999999999999e-05 + - -1.476214 + - 0.103457 + - - -1.281797 + - 1.695484 + - -0.291218 + - - -2.162426 + - 0.164414 + - -0.244169 + - - -1.306532 + - 0.73438 + - 1.192514 + - - 1.3e-05 + - -0.055491999999999986 + - -1.449754 + - - 1.281947 + - 1.695379 + - -0.291192 + - - 1.306579 + - 0.734269 + - 1.192538 + - - 2.16245 + - 0.164237 + - -0.24413199999999993 + - - -0.9280819999999997 + - -2.024443 + - 0.204828 + - - 0.92792 + - -2.024508 + - 0.204887 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/iso-Pentane.yml b/input/reference_sets/main/iso-Pentane.yml index 70968176fb..be14ddbb97 100644 --- a/input/reference_sets/main/iso-Pentane.yml +++ b/input/reference_sets/main/iso-Pentane.yml @@ -216,6 +216,105 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -36.75622670089176 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.080541 + - 0.039771 + - 0.10333199999999998 + - - 0.7502049999999999 + - 0.678794 + - -0.274883 + - - -0.481192 + - 0.001849 + - 0.33288699999999993 + - - -1.74227 + - 0.7951319999999997 + - 0.00295 + - - -0.627401 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b/input/reference_sets/main/iso-Propyl.yml index 3a25646324..5fe3565831 100644 --- a/input/reference_sets/main/iso-Propyl.yml +++ b/input/reference_sets/main/iso-Propyl.yml @@ -140,6 +140,70 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 19.066599784422753 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.289356 + - -0.199251 + - -0.006141 + - - 0.0 + - 0.535756 + - -0.02624 + - - -1.289356 + - -0.199252 + - -0.00614 + - - 1.3037419999999997 + - -0.999563 + - -0.754212 + - - 2.138793 + - 0.45792799999999995 + - -0.194683 + - - 1.464296 + - -0.68703 + - 0.964675 + - - 0.0 + - 1.604824 + - 0.144526 + - - -1.464294 + - -0.687031 + - 0.964677 + - - -2.138793 + - 0.45792799999999995 + - -0.19468 + - - -1.303743 + - -0.9995639999999999 + - -0.75421 + isotopes: + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/n-Butane.yml b/input/reference_sets/main/n-Butane.yml index dfd0a7ecf0..51676bfd0e 100644 --- a/input/reference_sets/main/n-Butane.yml +++ b/input/reference_sets/main/n-Butane.yml @@ -21,7 +21,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: -29.930849071628028 + value: -29.93084907162802 class: ThermoData xyz_dict: coords: @@ -183,6 +183,90 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -30.663509601916196 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.948017 + - -0.119828 + - -1.0e-05 + - - 0.563255 + - 0.513436 + - -1.8e-05 + - - -0.563256 + - -0.513438 + - 1.8e-05 + - - -1.948017 + - 0.119826 + - 4.0e-06 + - - 2.090443 + - -0.7494729999999997 + - -0.881512 + - - 2.734277 + - 0.636838 + - 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H298: + class: ScalarQuantity + units: kcal/mol + value: 17.53220234026314 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.877787 + - -0.133973 + - 0.012356 + - - 0.505464 + - 0.522181 + - -0.045781 + - - -0.6383009999999998 + - -0.486902 + - 0.02023 + - - -1.986745 + - 0.129276 + - -0.008338 + - - 2.00383 + - -0.698525 + - 0.939287 + - - 2.01547 + - -0.829103 + - -0.819252 + - - 2.6763 + - 0.607772 + - -0.03783099999999999 + - - 0.400907 + - 1.231786 + - 0.7806449999999998 + - - 0.412994 + - 1.106063 + - -0.965813 + - - -0.540139 + - -1.208232 + - -0.800649 + - - -0.522286 + - -1.089687 + - 0.93591 + - - -2.867309999999999 + - -0.468621 + - -0.200717 + - - -2.127376 + - 1.166401 + - 0.268632 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/n-Heptane.yml b/input/reference_sets/main/n-Heptane.yml index dc23b575be..ca12d9a73b 100644 --- a/input/reference_sets/main/n-Heptane.yml +++ b/input/reference_sets/main/n-Heptane.yml @@ -282,6 +282,135 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -46.493877935275954 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.814158 + - -0.35303 + - 3.1e-05 + - - 2.547848 + - 0.492767 + - -9.5e-05 + - - 1.273348 + - -0.3424209999999999 + - 2.6e-05 + - - 0.0 + - 0.49337 + - -8.8e-05 + - - -1.2733469999999996 + - -0.342422 + - 2.4999999999999998e-05 + - - -2.547848 + - 0.492766 + - -7.6e-05 + - - -3.814157 + - -0.353031 + - 3.3e-05 + - - 3.854344 + - -0.997179 + - 0.881616 + - - 3.854345 + - -0.99744 + - -0.881363 + - - 4.710936 + - 0.268717 + - -6.0e-05 + - - 2.546145 + - 1.15057 + - 0.8748459999999999 + - - 2.5461469999999995 + - 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index d04996ba81..1c77c21f86 100644 --- a/input/reference_sets/main/n-Hexane.yml +++ b/input/reference_sets/main/n-Hexane.yml @@ -249,6 +249,120 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -41.19861431302154 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 3.1995009999999997 + - -0.208411 + - -1.1999999999999997e-05 + - - 1.8778869999999999 + - 0.548052 + - -2.0e-05 + - - 0.663926 + - -0.372961 + - -1.4e-05 + - - -0.6639269999999999 + - 0.37295 + - -1.7e-05 + - - -1.8778889999999995 + - -0.548063 + - -1.5e-05 + - - -3.199502 + - 0.208401 + - -1.3e-05 + - - 4.051291 + - 0.47366 + - -1.9e-05 + - - 3.28402 + - -0.848407 + - -0.881492 + - - 3.28402 + - -0.848389 + - 0.88148 + - - 1.830898 + - 1.204058 + - -0.875045 + - - 1.830896 + - 1.204073 + - 0.874993 + - - 0.7099859999999999 + - -1.030516 + - -0.875537 + - - 0.709988 + - -1.030506 + - 0.875518 + - - 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thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -51.762512610984544 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 4.46405 + - -0.256567 + - -1.3e-05 + - - 3.166061 + - 0.539756 + - -2.3999999999999994e-05 + - - 1.924709 + - -0.34393999999999997 + - -1.8e-05 + - - 0.620137 + - 0.44216099999999997 + - -2.3999999999999994e-05 + - - -0.620139 + - -0.442173 + - -2.3999999999999994e-05 + - - -1.9247099999999995 + - 0.34392799999999996 + - -2.1e-05 + - - -3.166062 + - -0.539768 + - -2.9e-05 + - - -4.464051 + - 0.256555 + - -1.8e-05 + - - 5.336215 + - 0.39925099999999997 + - -1.8e-05 + - - 4.529029 + - -0.898844 + - -0.88149 + - - 4.529026 + - -0.8988239999999997 + - 0.881479 + - - 3.139023 + - 1.196873 + - -0.8750639999999997 + - - 3.1390189999999993 + - 1.196892 + - 0.875001 + - - 1.950714 + - -1.002573 + - 0.875499 + - - 1.950714 + - -1.002586 + - -0.875525 + - - 0.594721 + - 1.100572 + - -0.875542 + - - 0.594716 + - 1.100578 + - 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b/input/reference_sets/main/n-Pentane.yml @@ -216,6 +216,105 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -35.93991027859744 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 2.540859 + - -0.324213 + - 2.0e-05 + - - 1.274416 + - 0.521427 + - -3.4e-05 + - - 0.0 + - -0.313707 + - 1.1e-05 + - - -1.274416 + - 0.521427 + - -3.3e-05 + - - -2.540859 + - -0.324213 + - 2.9999999999999992e-06 + - - 3.4375199999999997 + - 0.29769 + - -1.8e-05 + - - 2.581154 + - -0.968536 + - -0.881423 + - - 2.581152 + - -0.968428 + - 0.881543 + - - 1.272717 + - 1.179052 + - -0.875132 + - - 1.2727109999999995 + - 1.179154 + - 0.874987 + - - 0.0 + - -0.973057 + - 0.875571 + - - 0.0 + - -0.973149 + - -0.87548 + - - -1.272717 + - 1.179144 + - 0.8749959999999998 + - - -1.2727109999999995 + - 1.1790619999999998 + - -0.875124 + - - -2.581152 + - -0.968519 + - -0.8814529999999998 + - - -2.581152 + - -0.968446 + - 0.881513 + - - -3.4375199999999997 + - 0.29769 + - -2.3e-05 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/n-Propyl benzene.yml b/input/reference_sets/main/n-Propyl benzene.yml index 86ad632ca6..0dc952958f 100644 --- a/input/reference_sets/main/n-Propyl benzene.yml +++ b/input/reference_sets/main/n-Propyl benzene.yml @@ -260,6 +260,125 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 1.5884312508924616 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -3.711232 + - 0.00020599999999999994 + - -0.241437 + - - -2.222927 + - -0.000304 + - -0.560293 + - - -1.350514 + - 0.000902 + - 0.6975629999999999 + - - 0.120122 + - 0.000394 + - 0.379281 + - - 0.8117059999999998 + - -1.194378 + - 0.205772 + - - 2.155697 + - -1.198211 + - -0.134042 + - - 2.8329439999999995 + - -0.000645 + - -0.306994 + - - 2.155974 + - 1.1974409999999998 + - -0.136576 + - - 0.811982 + - 1.194637 + - 0.203245 + - - -4.31236 + - -0.000669 + - -1.151922 + - - -3.98765 + - -0.8808499999999999 + - 0.342533 + - - -3.987438 + - 0.8825429999999999 + - 0.3406969999999999 + - - -1.970316 + - 0.873612 + - -1.1674549999999997 + - - -1.970526 + - -0.875544 + - -1.1656329999999997 + - - -1.5963449999999995 + - 0.878771 + - 1.30203 + - - -1.596555 + - -0.875648 + - 1.3038579999999997 + - - 0.28929 + - -2.134924 + - 0.342452 + - - 2.6766029999999996 + - -2.139201 + - -0.260767 + - - 3.883258999999999 + - -0.001044 + - -0.569455 + - - 2.6770969999999994 + - 2.13804 + - -0.265292 + - - 0.289783 + - 2.135591 + - 0.337935 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/neo-Pentane.yml b/input/reference_sets/main/neo-Pentane.yml index 590d606339..22925e043e 100644 --- a/input/reference_sets/main/neo-Pentane.yml +++ b/input/reference_sets/main/neo-Pentane.yml @@ -216,6 +216,105 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -39.24617356170935 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 0.247576 + - 1.389142 + - -0.5921 + - - 4.0e-06 + - 2.8e-05 + - -1.7e-05 + - - -0.740378 + - -0.865412 + - -1.021946 + - - 1.3398089999999998 + - -0.653133 + - 0.346108 + - - -0.846981 + - 0.129488 + - 1.267799 + - - -0.694879 + - 1.8789869999999997 + - -0.848818 + - - 0.776132 + - 2.029143 + - 0.11862399999999997 + - - 0.8515009999999998 + - 1.325539 + - -1.5005689999999998 + - - -0.930327 + - -1.8651849999999996 + - -0.623879 + - - -1.702757 + - -0.421009 + - -1.2872629999999998 + - - -0.156335 + - -0.974262 + - -1.939067 + - - 1.191621 + - -1.648563 + - 0.7718439999999999 + - - 1.965649 + - -0.7579839999999999 + - -0.543504 + - - 1.890434 + - -0.05422699999999999 + - 1.07564 + - - -1.811482 + - 0.593938 + - 1.048529 + - - -1.039128 + - -0.85023 + - 1.712008 + - - -0.340476 + - 0.744112 + - 2.015966 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/o-Benzyne.yml b/input/reference_sets/main/o-Benzyne.yml index 727a1ce319..eb0c350104 100644 --- a/input/reference_sets/main/o-Benzyne.yml +++ b/input/reference_sets/main/o-Benzyne.yml @@ -139,6 +139,70 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 116.41038638412836 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.700013 + - -1.049054 + - 0.0 + - - -1.4540379999999997 + - 0.132398 + - 0.0 + - - -0.618306 + - 1.226992 + - 0.0 + - - 0.618324 + - 1.226996 + - 0.0 + - - 1.45405 + - 0.132404 + - 0.0 + - - 0.699993 + - -1.049041 + - 0.0 + - - -1.222117 + - -1.99865 + - 0.0 + - - -2.534689 + - 0.134317 + - 0.0 + - - 2.534699 + - 0.134379 + - 0.0 + - - 1.2220979999999997 + - -1.9986459999999997 + - 0.0 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/sec-Butyl.yml b/input/reference_sets/main/sec-Butyl.yml index 69077e00a3..ae0da46f33 100644 --- a/input/reference_sets/main/sec-Butyl.yml +++ b/input/reference_sets/main/sec-Butyl.yml @@ -173,6 +173,85 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 14.126841046835587 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.929266 + - -0.165574 + - -0.04842499999999999 + - - 0.564507 + - 0.506263 + - 0.044424 + - - -0.576213 + - -0.4461519999999999 + - 0.029559 + - - -1.9760049999999996 + - 0.041423 + - -0.040852 + - - 2.019493 + - -0.736448 + - -0.974515 + - - 2.079686 + - -0.855872 + - 0.78442 + - - 2.7357299999999998 + - 0.568671 + - -0.024182 + - - 0.447926 + - 1.227135 + - -0.775635 + - - 0.524309 + - 1.11808 + - 0.960182 + - - -0.387251 + - -1.488653 + - 0.259368 + - - -2.683469 + - -0.769266 + - -0.21731299999999998 + - - -2.279962 + - 0.541619 + - 0.8908329999999998 + - - -2.100881 + - 0.782841 + - -0.8376889999999999 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/t-Butyl.yml b/input/reference_sets/main/t-Butyl.yml index cab2845275..3b11f74f51 100644 --- a/input/reference_sets/main/t-Butyl.yml +++ b/input/reference_sets/main/t-Butyl.yml @@ -173,6 +173,85 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: 10.151277963342853 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - -0.697055 + - 1.3047459999999995 + - -0.014484 + - - 0.00020599999999999994 + - -0.000144 + - 0.152811 + - - 1.47829 + - -0.048798999999999995 + - -0.019874999999999997 + - - -0.78147 + - -1.256026 + - -0.016417 + - - -1.6935649999999995 + - 1.290556 + - 0.43346599999999996 + - - -0.130832 + - 2.125381 + - 0.4325669999999999 + - - -0.833149 + - 1.558447 + - -1.07819 + - - 1.762088 + - -0.058061999999999996 + - -1.084642 + - - 1.965876 + - 0.821453 + - 0.426002 + - - 1.907534 + - -0.9493439999999997 + - 0.425845 + - - -1.774872 + - -1.1769119999999997 + - 0.431668 + - - -0.934012 + - -1.498516 + - -1.080508 + - - -0.270539 + - -2.112897 + - 0.4292659999999999 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 diff --git a/input/reference_sets/main/trans-2-Butene.yml b/input/reference_sets/main/trans-2-Butene.yml index ef330e40f6..177cfed948 100644 --- a/input/reference_sets/main/trans-2-Butene.yml +++ b/input/reference_sets/main/trans-2-Butene.yml @@ -161,6 +161,80 @@ calculated_data: - H - H - H + wb97xd/def2tzvp: + class: CalculatedDataEntry + thermo_data: + H298: + class: ScalarQuantity + units: kcal/mol + value: -2.1663751335203854 + class: ThermoData + xyz_dict: + coords: + class: np_array + object: + - - 1.9520319999999998 + - -0.079038 + - 4.0999999999999994e-05 + - - 0.533232 + - 0.39330499999999996 + - 7.399999999999997e-05 + - - -0.533232 + - -0.393313 + - -2.1e-05 + - - -1.952033 + - 0.07903 + - 1.3e-05 + - - 2.008671 + - -1.168531 + - -7.7e-05 + - - 2.488714 + - 0.290237 + - 0.877975 + - - 2.4887359999999994 + - 0.290428 + - -0.8778 + - - 0.38514299999999996 + - 1.471478 + - 0.000187 + - - -0.385144 + - -1.4714859999999996 + - -0.000134 + - - -2.4887159999999997 + - -0.290246 + - -0.877921 + - - -2.488737 + - -0.290435 + - 0.8778549999999999 + - - -2.008672 + - 1.168523 + - 0.000129 + isotopes: + - 12 + - 12 + - 12 + - 12 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + - 1 + symbols: + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H charge: 0 class: ReferenceSpecies datetime: 2020-02-24 11:05 From 4e1becc427e23390fc829f3cd01db88672037fa7 Mon Sep 17 00:00:00 2001 From: Duminda Date: Sat, 9 May 2020 20:40:16 -0400 Subject: [PATCH 3/3] add BAC for dlpno-ccsd(t)/def2-tzvp and wb97xd/def2tzvp --- input/quantum_corrections/data.py | 65 +++++++++++++++++++++++++++++-- 1 file changed, 62 insertions(+), 3 deletions(-) diff --git a/input/quantum_corrections/data.py b/input/quantum_corrections/data.py index 569b3adda7..0fe6e7830a 100644 --- a/input/quantum_corrections/data.py +++ b/input/quantum_corrections/data.py @@ -265,6 +265,15 @@ 'H': -0.49927840 + SOC['H'], 'N': -54.46141996 + SOC['N'], 'O': -74.89408254 + SOC['O'], 'C': -37.73792713 + SOC['C'] }, + # Calculated atomic energies fitted orca 4.2.1 dlpno-ccsd(t)/def2-tzvp NormalPNO + # geometries are optimized at wb97xd/def2ztvp (g16) + # fitted using Colin's BAC algorithm and SOC are included in the correction + # AEs are fitted to neutral and cation molecules with RMSE and MAE 7.99 and 5.96 kJ/mol respectively. + 'dlpno-ccsd(t)/def2-tzvp': { + 'H': -0.49641082 + SOC['H'], 'C': -37.77260625 + SOC['C'], 'N': -54.50388932 + SOC['N'], + 'O': -74.96724914 + SOC['O'], 'F': -99.61983419 + SOC['F'], 'S': -397.63390936 + SOC['S'], + 'Cl': -459.6565116 + SOC['Cl'] + }, 'mp2_rmp2_pvtz': { 'H': -0.49980981 + SOC['H'], 'N': -54.49615972 + SOC['N'], 'O': -74.95506980 + SOC['O'], @@ -331,7 +340,15 @@ 'H': -0.502803 + SOC['H'], 'N': -54.585652 + SOC['N'], 'O': -75.068286 + SOC['O'], 'C': -37.842014 + SOC['C'] }, - + # wb97xd/def2tzvp conducted using G16. + # geometries are optimized at wb97xd/def2ztvp (g16) + # fitted using Colin's BAC algorithm and SOC are included in the correction + # AEs are fitted to neutral and cation molecules with RMSE and MAE 9.16 and 6.66 kJ/mol respectively. + 'wb97xd/def2tzvp': { + 'H': -0.50224721 + SOC['H'], 'C': -37.84221823 + SOC['C'], 'N': -54.58757237 + SOC['N'], + 'O': -75.06946654 + SOC['O'], 'F': -99.74118694 + SOC['F'], 'S': -398.10676342 + SOC['S'], + 'Cl': -460.14516264 + SOC['Cl'] + }, # Calculated atomic energies (unfitted) 'MRCI+Davidson/aug-cc-pV(T+d)Z': { 'H': -0.49982118 + SOC['H'], 'C': -37.78321274 + SOC['C'], 'N': -54.51729444 + SOC['N'], @@ -369,6 +386,18 @@ 'C=N': -0.30, 'C#N': -1.33, 'N-O': 1.01, 'N_O': -0.03, 'N=O': -0.26, 'N-H': 0.06, 'N-N': -0.23, 'N=N': -0.37, 'N#N': -0.64 }, + # fitted using Colin's BAC algorithm and AC are included in the correction units kcal/mol + # BACs are fitted to neutral molecules with RMSE and MAE 5.50 and 3.58 kJ/mol respectively. + 'dlpno-ccsd(t)/def2-tzvp': { + 'Cl-F': -0.07683, 'N=N': 1.20853, 'N=O': 1.49303, 'Cl-H': 0.00108, + 'Cl-N': -0.31383, 'Cl-O': 0.13871, 'Cl-S': -1.26284, 'C-O': -0.04381, 'C-N': -0.42627, + 'C-Cl': -0.03151, 'Cl-Cl': -0.22919, 'C-H': 0.12906, 'C-F': 0.37444, 'C-C': -0.43463, + 'S=S': -0.39416, 'C#O': 2.70341, 'C#N': 1.37471, 'C-S': -0.03749, 'C#C': -0.66008, + 'O-O': 0.09663, 'C=S': 0.80888, 'H-S': 1.23648, 'C=O': 0.88066, 'C=N': 0.03998, + 'H-N': -0.49564, 'H-O': -0.41183, 'H-H': 0.6263, 'N#N': 3.71325, 'N-N': 0.74915, + 'N-O': -0.62156, 'C=C': -0.63901, 'O=S': -1.39626, 'O-S': -1.37002, 'S-S': 0.1515, + 'F-S': -0.68693, 'F-O': 0.09202, 'F-H': -1.68214, 'F-F': 0.95483, 'O=O': -2.64949 + }, 'cbs-qb3': { 'C-H': -0.11, 'C-C': -0.30, 'C=C': -0.08, 'C#C': -0.64, 'O-H': 0.02, 'C-O': 0.33, 'C=O': 0.55, @@ -413,11 +442,41 @@ 'O-H': -1.09, 'C-O': -1.18, 'C=O': -0.01, 'N-H': 1.36, 'C-N': -0.44, 'C#N': 0.22, 'C-S': -2.35, 'O=S': -5.19, 'S-H': -0.52, }, - + # fitted using Colin's BAC algorithm and AC are included in the correction units kcal/mol + # BACs are fitted to neutral molecules with RMSE and MAE 6.01 and 4.40 kJ/mol respectively. + 'wb97xd/def2tzvp': { + 'Cl-F': -0.28278, 'N=N': 0.33647, 'N=O': -0.03659, 'Cl-H': -0.7062, + 'Cl-N': 0.74929, 'Cl-O': -0.30864, 'Cl-S': 0.09203, 'C-O': 0.11458, 'C-N': 0.5263, 'C-Cl': 0.10176, + 'Cl-Cl': 0.76157, 'C-H': -0.05318, 'C-F': 0.54033, 'C-C': 0.19475, 'S=S': -2.68004, 'C#O': -2.32306, + 'C#N': -2.28647, 'C-S': -0.10163, 'C#C': -2.4399, 'O-O': 0.34803, 'C=S': -0.16988, 'H-S': 0.74414, + 'C=O': 1.00501, 'C=N': -0.68305, 'H-N': -0.52232, 'H-O': -1.18129, 'H-H': -1.76862, 'N#N': -3.84259, + 'N-N': 2.66325, 'N-O': 1.69619, 'C=C': -0.11192, 'O=S': -1.33397, 'O-S': -1.71863, 'S-S': 0.5224, + 'F-S': -1.28933, 'F-O': -0.03756, 'F-H': -3.71018, 'F-F': -1.71494, 'O=O': -6.70857 + }, } # Melius-type bond additivity correction parameters -mbac = {} +mbac = { + # fitted using Colin's BAC algorithm and AC are included in the correction units kcal/mol + # BACs are fitted to neutral molecules with RMSE and MAE 5.69 and 3.86 kJ/mol respectively. + 'dlpno-ccsd(t)/def2-tzvp': { + 'atom_corr': { + 'C': -2.54554, 'F': -0.40263, 'H': 0.26804, 'Cl': -0.54209, 'O': -0.57949, 'N': -2.20529, 'S': -1.84913}, + 'bond_corr_length': { + 'C': -0.23276, 'F': -0.04107, 'H': 0.23988, 'Cl': 0.22409, 'O': 0.38914, 'N': 0.10006, 'S': 0.21389}, + 'bond_corr_neighbor': { + 'C': 4.29082, 'F': 0.47779, 'H': 0.01691, 'Cl': 0.46756, 'O': 0.03281, 'N': 1.41962, 'S': 0.70839}}, + + # fitted using Colin's BAC algorithm and AC are included in the correction units kcal/mol + # BACs are fitted to neutral molecules with RMSE and MAE 7.36 and 5.44 kJ/mol respectively. + 'wb97xd/def2tzvp': { + 'atom_corr': { + 'C': 0.62251, 'F': -0.89735, 'H': -0.17636, 'Cl': -0.71731, 'O': -1.80025, 'N': 1.28276, 'S': -1.37114}, + 'bond_corr_length': { + 'C': -0.04942, 'F': 0.13823, 'H': 0.08243, 'Cl': 0.25196, 'O': 0.25446, 'N': -0.19574, 'S': 0.16428}, + 'bond_corr_neighbor': { + 'C': 0.0, 'F': 1.12461, 'H': 0.89579, 'Cl': 0.57391, 'O': 2.4297, 'N': 0.01577, 'S': 0.79889}} +} # Frequency scale factors