Added Four New Reactions to R_Addition_MultipleBond, Fixed old rates#243
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KEHANG
reviewed
Feb 12, 2018
| Toluene + CH3 --> CC(C)1C=CC=C[CH]1 | ||
| Addition to subtituted Site | ||
| More information can be found on pharos/home/laitcl/Gaussian/2017/Aromatic Pi Radicals | ||
| >>>>>>> Added training reactions 184 through 187 in R_Addition_MultipleBond |
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@KEHANG I've taken care of removing the line and squashed commits. |
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@mliu49 since Kehang left this was kind of left in the dust. Yen Ting now needs this work, could I have you as the reviewer instead? |
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I could also take a look. |
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Thanks Alon. The iPyNotebook was unintended. File has been removed. |
alongd
reviewed
Jul 23, 2018
| method to account for excitations higher than singles and doubles and the incompleteness of the one-electron basis set. | ||
| The paper reports a HO-RR rate, and a sum-over-states rate (where vib-rot aren't assumed to be independent). | ||
| The sum-over-states rate was taken here. | ||
| """, |
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@laitcl, please change the ranks according to: http://reactionmechanismgenerator.github.io/RMG-Py/users/rmg/kinetics.html |
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Were rotors calculated as well? At what level? Should be added to the description |
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Updates made. Ranks are now 5, CBS-QB3 with 1-d rotors. Level of theory for rotors (and the number of rotors) included in long description. |
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Four new training reactions indexed 2848 through 2851 are added to R_Addition_MultipleBond. These reactions include Toluene + CH3 --> CC1[CH]C(C)C=CC=1 Toluene + CH3 --> CC1=CC=C[CH]C1C Toluene + CH3 --> CC1C=CC(C)[CH]C=1 Toluene + CH3 --> CC(C)1C=CC=C[CH]1 In addition, five previously incorrect reaction rates are corrected These reactions are indexed 78 through 82 The five reactions had their A factors divided by a factor of two to account for the previously incorrect spin multiciplicity used
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Should be good to go! |
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Four new training reactions indexed 186 through 189 are added to
R_Addition_MultipleBond. These reactions include
Toluene + CH3 --> CC1[CH]C(C)C=CC=1
Toluene + CH3 --> CC1=CC=C[CH]C1C
Toluene + CH3 --> CC1C=CC(C)[CH]C=1
Toluene + CH3 --> CC(C)1C=CC=C[CH]1
In addition, five previously incorrect reaction rates are corrected
These reactions are indexed 78 through 82
The five reactions had their A factors divided by a factor of two
to account for the previously incorrect spin multiciplicity used