Aromatic Training Reactions for Non-R-Addition Families#228

Merged

mliu49 merged 46 commits intomasterfrom Non_R_Add_Aromatic_Training

May 8, 2018

+9,747-66

Commits on May 8, 2018

Forbid intra_H_migration from phenyl to short side chain

zjburas
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mliu49
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Added intra_H_mig groups for 2012 Kislov Phenyl + Propene

zjburas
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mliu49
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Created new reaction family Intra_R_Add_Exo_scission

zjburas
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mliu49
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Forbid Benzofulvenyl radical from isomerizing to 1H_naphthalene

zjburas
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mliu49
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Added more intra_H_migration kinetics groups

zjburas
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Created kinetics groups to match reactions in KislovB library

zjburas
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Made more specific kinetics groups to match reactions in Fulvene_H library

zjburas
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Created new kinetics groups for C10H11 library reactions

zjburas
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Forbid Intra_ene reaction family from reacting resonant radicals

zjburas
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Created new intra_H_mig groups for vinylCPD_H library reactions

zjburas
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Forbid a styrene-like molecule from Intra_Diels_alder_monocyclic

zjburas
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Created more specific intra_H_mig groups for OH+phenylacetylene PES

zjburas
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Forbid intra_H_mig for radical double-bonded to 6-membered ring

zjburas
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Created new reaction family: 1,2_shiftC.

zjburas
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Changed CPD'yl+H R_recombination rate rule to match 2001 Roy IJCK high-P value

zjburas
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Created more specific groups for H-abstraction between H atom and methyl-1,3-CPD

zjburas
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mliu49
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Created new groups in Disproportionation family.

zjburas
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mliu49
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Created more specific kinetics groups to match C10H9 surface

zjburas
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Update recipes with floats for new families

zjburas
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Created more specific kinetics groups in 4 reaction families

zjburas
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Forbid the Intra_ene_reaction family from shifting an H

zjburas
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mliu49
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Created new groups in intra_H_mig kinetic family

zjburas
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mliu49
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Created new kinetics groups to match intra_H_migration

zjburas
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mliu49
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Extend the forbidden groups in Intra_ene_reaction

zjburas
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Added group C_rad_out_H/Ct to Intra_H_migration family.

zjburas
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mliu49
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Fixed tree and groups in intra_H_migration family

zjburas
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Added boundaryAtoms to 2 new reaction families, 1,2_shiftC and

zjburas
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Fixed backbone groups in Intra_ene_reaction to pass database test

zjburas
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Added non-R-add training reactions from 2017_Buras_C6H5_C3H6_highP library

zjburas
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Added non-R-add training reactions from 2015_Buras_C2H3_C4H6_highP library.

zjburas
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Added non-R-add training reactions from 2009_Sharma_C5H5_CH3_highP library.

zjburas
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Added non-R-add training reactions from 2017_Mebel_C6H5_C4H4_highP library.

zjburas
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Added non-R-add training reactions from Fulvene_H library.

zjburas
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Added non-R-add training reactions from naphthalene_H library.

zjburas
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Added non-R-add training reactions from C10H11 library.

zjburas
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mliu49
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Added non-R-add training reactions from 2016_Mebel_C9H9_highP library.

zjburas
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Added non-R-add training reactions from 2005_Ismail_C6H5_C4H6_highP library.

zjburas
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Added non-R-add training reactions from 2016_Mebel_C10H9_highP library.

zjburas
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Added non-R-add training reactions from 2012_Matsugi_C3H3_C7H7_highP library.

zjburas
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Added non-R-add training reactions from 2017_Mebel_C6H4C2H_C2H2_highP library.

zjburas
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Added non-R-add training reactions from 2017_Mebel_C6H5_C2H2_highP library.

zjburas
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Added non-R-add training reactions from kislovB library.

zjburas
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Training Reactions Added to intra_H_Migration

laitcl
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Changed Ss atom type to S2s in 1,2_shiftC due to new RMG-Py changes

laitcl
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Added groups 293 through 303 in intra_H_migration

laitcl
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Add family drawings for Intra_R_Add_Exo_scission and 1,2_ShiftC
mliu49
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