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Fixes to group Intra_R_Add_Endocyclic definitions
See ReactionMechanismGenerator/RMG-Py#69 for detailed workup. R5_DS_allenic now has consistent atom types and bonds, i.e. *2 is always a Cdd with 2 double bonds. *3 cannot be a Ct nor have a triple bond. multiplebond_intra also now allows *2 to be Cdd
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Lines changed: 5 additions & 5 deletions

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  • input/kinetics/families/Intra_R_Add_Endocyclic

input/kinetics/families/Intra_R_Add_Endocyclic/groups.py

Lines changed: 5 additions & 5 deletions
Original file line numberDiff line numberDiff line change
@@ -47,7 +47,7 @@
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label = "multiplebond_intra",
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group =
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"""
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1 *2 {Cd,Ct,CO} 0 {2,{D,T}}
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1 *2 {Cd,Cdd,Ct,CO} 0 {2,{D,T}}
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2 *3 {Cd,Cdd,Ct,Od} 0 {1,{D,T}}
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""",
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kinetics = None,
@@ -892,10 +892,10 @@
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group =
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"""
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1 *1 Cd 1 {2,D}
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2 *4 Cd 0 {1,D} {3,S}
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3 *5 R!H 0 {2,S} {4,D}
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4 *2 {Cd,Ct,CO} 0 {3,D} {5,{D,T}}
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5 *3 {Cd,Cdd,Ct,Od} 0 {4,{D,T}}
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2 *4 Cd 0 {1,D}, {3,S}
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3 *5 {R!H} 0 {2,S}, {4,D}
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4 *2 Cdd 0 {3,D}, {5,D}
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5 *3 {Cd,Od} 0 {4,D}
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""",
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kinetics = KineticsData(Tdata=([300,400,500,600,800,1000,1500,2000],"K"), kdata=([79133.7,5560.64,1112.32,376.427,95.3385,41.1592,12.9781,7.09405],"s^-1")),
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reference = None,

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