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Changed the B3LYP/6-31G** model chemistry to B3LYP/6-31G(d,p) for consistency #1791

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Merged
cgrambow merged 1 commit into from
Oct 29, 2019
Merged

Changed the B3LYP/6-31G** model chemistry to B3LYP/6-31G(d,p) for consistency #1791

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6 changes: 3 additions & 3 deletions arkane/encorr/data.py
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Original file line number Diff line number Diff line change
Expand Up @@ -302,7 +302,7 @@
},

# Fitted to small molecules
'b3lyp/6-31g**': {
'b3lyp/6-31g(d,p)': {
'H': -0.500426155, 'C': -37.850331697831, 'O': -75.0535872748806, 'S': -398.100820107242
},

Expand Down Expand Up @@ -378,7 +378,7 @@
'N#N': -2.0, 'O=O': -0.2, 'H-H': 1.1, # Unknown source
},

# Identical corrections for 'b3lyp/cbsb7', 'b3lyp/6-311g(2d,d,p)', 'b3lyp/6-311+g(3df,2p)', 'b3lyp/6-31g**'
# Identical corrections for 'b3lyp/cbsb7', 'b3lyp/6-311g(2d,d,p)', 'b3lyp/6-311+g(3df,2p)', 'b3lyp/6-31g(d,p)'
'b3lyp/cbsb7': {
'C-H': 0.25, 'C-C': -1.89, 'C=C': -0.40, 'C#C': -1.50,
'O-H': -1.09, 'C-O': -1.18, 'C=O': -0.01, 'N-H': 1.36, 'C-N': -0.44,
Expand All @@ -394,7 +394,7 @@
'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,
},
'b3lyp/6-31g**': {
'b3lyp/6-31g(d,p)': {
'C-H': 0.25, 'C-C': -1.89, 'C=C': -0.40, 'C#C': -1.50,
'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,
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2 changes: 1 addition & 1 deletion documentation/source/users/arkane/input.rst
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Expand Up @@ -110,7 +110,7 @@ Model Chemistry AEC BC SOC Freq Scale Supp
``'BMK/cbsb7'`` v v v H, C, N, O, P, S
``'BMK/6-311G(2d,d,p)'`` v v v H, C, N, O, P, S
``'B3LYP/6-311+G(3df,2p)'`` v v v v (0.967) H, C, N, O, P, S
``'B3LYP/6-31G**'`` v v v (0.961) H, C, O, S
``'B3LYP/6-31G(d,p)'`` v v v (0.961) H, C, O, S
``'MRCI+Davidson/aug-cc-pV(T+d)Z'`` v v H, C, N, O, S
``'wb97x-d/aug-cc-pvtz'`` v v H, C, N, O
================================================ ===== ==== ==== ========== ====================
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