Standardize model chemistry#409
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amarkpayne
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May 19, 2020
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A couple of quick comments, but this is looking good
| value: -47.26 | ||
| class: ThermoData | ||
| smiles: '[CH-]=C=O' | ||
| smiles: '[C-]=C=O' |
| value: 12.02 | ||
| class: ThermoData | ||
| smiles: '[CH-]=O' | ||
| smiles: '[C-]=O' |
| value: 137.63 | ||
| class: ThermoData | ||
| smiles: '[CH3-]' | ||
| smiles: '[CH-]' |
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This one too. There are others, but I'll stop commenting on every one
added 3 commits
May 20, 2020 14:19
Contains list of methods that require the software attribute of LevelOfTheory objects to be set.
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amarkpayne
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May 21, 2020
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Corresponds to ReactionMechanismGenerator/RMG-Py#1940.
Updates reference species to use level of theory string representations as keys and updates the quantum corrections file to also use that representation.