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autogenerated halocarbene_recombination tree
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@davidfarinajr
davidfarinajr committed Dec 3, 2021
1 parent e22227a commit dcb0960
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303 changes: 260 additions & 43 deletions input/kinetics/families/halocarbene_recombination/groups.py
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Original file line number Diff line number Diff line change
Expand Up @@ -13,14 +13,17 @@
Y = F,Cl,Br,I
"""

template(reactants=["carbene"], products=["radical"], ownReverse=False)
template(reactants=["Root"], products=["radical"], ownReverse=False)

reverse = "Bond_Dissociation"

reversible = True

reactantNum = 2

productNum = 1

autoGenerated = True

recipe(actions=[
['LOSE_RADICAL', '*1', '1'],
['LOSE_PAIR', '*2', '1'],
Expand All @@ -30,104 +33,318 @@

entry(
index = 0,
label = "carbene",
label = "Root",
group =
"""
1 *1 R u1 px
2 *2 C2s u0 p1 {3,S}
3 Val7 u0 p3 {2,S}
1 *2 C2s u0 p1 {2,S}
2 [F1s,Cl1s,Br1s] u0 p3 {1,S}
3 *1 R u1
""",
kinetics = None,
)

entry(
index = 1,
label = "CF",
label = "Root_3R->H",
group =
"""
1 *1 R u1 px
2 *2 C2s u0 p1 {3,S}
3 F1s u0 p3 {2,S}
1 *2 C2s u0 p1 {2,S}
2 [F1s,Cl1s,Br1s] u0 p3 {1,S}
3 *1 H u1
""",
kinetics = None,
)


entry(
index = 2,
label = "CF2",
label = "Root_3R->H_2Br1sCl1sF1s->F1s",
group =
"""
1 *1 R u1 px
2 *2 C2s u0 p1 {3,S} {4,S}
3 F1s u0 p3 {2,S}
4 F1s u0 p3 {2,S}
1 *2 C2s u0 p1 {2,S}
2 F1s u0 p3 {1,S}
3 *1 H u1
""",
kinetics = None,
)

entry(
index = 3,
label = "CCl",
label = "Root_3R->H_N-2Br1sCl1sF1s->F1s",
group =
"""
1 *1 R u1 px
2 *2 C2s u0 p1 {3,S}
3 Cl1s u0 p3 {2,S}
1 *2 C2s u0 p1 {2,S}
2 Cl1s u0 p3 {1,S}
3 *1 H u1
""",
kinetics = None,
)


entry(
index = 4,
label = "CCl2",
label = "Root_N-3R->H",
group =
"""
1 *1 R u1 px
2 *2 C2s u0 p1 {3,S} {4,S}
3 Cl1s u0 p3 {2,S}
4 Cl1s u0 p3 {2,S}
1 *2 C2s u0 p1 {2,S}
2 [F1s,Cl1s,Br1s] u0 p3 {1,S}
3 *1 [O,C,Si,S,N,P,F,I,Br,Cl] u1
""",
kinetics = None,
)

entry(
index = 5,
label = "CBr",
label = "Root_N-3R->H_Ext-3BrCClFINOPSSi-R",
group =
"""
1 *1 R u1 px
2 *2 C2s u0 p1 {3,S}
3 Br1s u0 p3 {2,S}
1 *2 C2s u0 p1 {2,S}
2 [F1s,Cl1s,Br1s] u0 p3 {1,S}
3 *1 [O,C,Si,S,N,P,F,I,Br,Cl] u1 {4,[S,D,T,B,Q]}
4 R!H ux {3,[S,D,T,B,Q]}
""",
kinetics = None,
)


entry(
index = 6,
label = "CBr2",
label = "Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C",
group =
"""
1 *2 C2s u0 p1 {2,S}
2 [F1s,Cl1s,Br1s] u0 p3 {1,S}
3 *1 C u1 {4,[S,D,T,B,Q]}
4 R!H ux {3,[S,D,T,B,Q]}
""",
kinetics = None,
)

entry(
index = 7,
label = "Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s",
group =
"""
1 *2 C2s u0 p1 {2,S}
2 F1s u0 p3 {1,S}
3 *1 C u1 {4,[S,D,T,B,Q]}
4 R!H ux {3,[S,D,T,B,Q]}
""",
kinetics = None,
)

entry(
index = 8,
label = "Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_4R!H->Br",
group =
"""
1 *2 C2s u0 p1 r0 {2,S}
2 F1s u0 p3 r0 {1,S}
3 *1 C u1 r0 {4,S}
4 Br ux r0 {3,S}
""",
kinetics = None,
)

entry(
index = 9,
label = "Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br",
group =
"""
1 *2 C2s u0 p1 {2,S}
2 F1s u0 p3 {1,S}
3 *1 C u1 {4,[S,D,T,B,Q]}
4 [F,Cl] u0 {3,[S,D,T,B,Q]}
""",
kinetics = None,
)

entry(
index = 10,
label = "Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_4ClF->Cl",
group =
"""
1 *2 C2s u0 p1 {2,S}
2 F1s u0 p3 {1,S}
3 *1 C u1 {4,[S,D,T,B,Q]}
4 Cl u0 {3,[S,D,T,B,Q]}
""",
kinetics = None,
)

entry(
index = 11,
label = "Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl",
group =
"""
1 *2 C2s u0 p1 {2,S}
2 F1s u0 p3 {1,S}
3 *1 C u1 {4,[S,D,T,B,Q]}
4 F u0 {3,[S,D,T,B,Q]}
""",
kinetics = None,
)

entry(
index = 12,
label = "Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-2Br1sCl1sF1s->F1s",
group =
"""
1 *2 C2s u0 p1 {2,S}
2 Cl1s u0 p3 {1,S}
3 *1 C u1 {4,[S,D,T,B,Q]}
4 F u0 {3,[S,D,T,B,Q]}
""",
kinetics = None,
)

entry(
index = 13,
label = "Root_N-3R->H_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C",
group =
"""
1 *2 C2s u0 p1 {2,S}
2 F1s u0 p3 {1,S}
3 *1 O u1 {4,[S,D,T,B,Q]}
4 O u1 {3,[S,D,T,B,Q]}
""",
kinetics = None,
)

entry(
index = 14,
label = "Root_N-3R->H_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-1C2s-R",
group =
"""
1 *2 C2s u0 p1 {2,S} {5,[S,D,T,B,Q]}
2 F1s u0 p3 {1,S}
3 *1 O u1 {4,[S,D,T,B,Q]}
4 O u1 {3,[S,D,T,B,Q]}
5 R!H ux {1,[S,D,T,B,Q]}
""",
kinetics = None,
)

entry(
index = 15,
label = "Root_N-3R->H_2Br1sCl1sF1s->Cl1s",
group =
"""
1 *2 C2s u0 p1 {2,S}
2 Cl1s u0 p3 {1,S}
3 *1 Cl u1
""",
kinetics = None,
)

entry(
index = 16,
label = "Root_N-3R->H_2Br1sCl1sF1s->Cl1s_Ext-1C2s-R_4R!H->Cl",
group =
"""
1 *1 R u1 px
2 *2 C2s u0 p1 {3,S} {4,S}
3 Br1s u0 p3 {2,S}
4 Br1s u0 p3 {2,S}
1 *2 C2s u0 p1 {2,S} {4,S}
2 Cl1s u0 p3 {1,S}
3 *1 Cl u1
4 Cl u0 r0 {1,S}
""",
kinetics = None,
)

entry(
index = 17,
label = "Root_N-3R->H_2Br1sCl1sF1s->Cl1s_Ext-1C2s-R_N-4R!H->Cl",
group =
"""
1 *2 C2s u0 p1 {2,S} {4,S}
2 Cl1s u0 p3 {1,S}
3 *1 Cl u1
4 [O,C,Si,S,N,P,F,I,Br] u0 r0 {1,S}
""",
kinetics = None,
)

entry(
index = 18,
label = "Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s",
group =
"""
1 *2 C2s u0 p1 {2,S}
2 F1s u0 p3 {1,S}
3 *1 [O,C,Si,S,N,P,F,I,Br,Cl] u1
""",
kinetics = None,
)

entry(
index = 19,
label = "Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_3BrCClFINOPSSi->F",
group =
"""
1 *2 C2s u0 p1 r0 {2,S}
2 F1s u0 p3 r0 {1,S}
3 *1 F u1 r0
""",
kinetics = None,
)

entry(
index = 20,
label = "Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_N-3BrCClFINOPSSi->F",
group =
"""
1 *2 C2s u0 p1 {2,S}
2 F1s u0 p3 {1,S}
3 *1 [C,Cl,O] u1
""",
kinetics = None,
)

entry(
index = 21,
label = "Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_N-3BrCClFINOPSSi->F_3CClO->C",
group =
"""
1 *2 C2s u0 p1 {2,S}
2 F1s u0 p3 {1,S}
3 *1 C u1
""",
kinetics = None,
)

entry(
index = 22,
label = "Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_N-3BrCClFINOPSSi->F_N-3CClO->C",
group =
"""
1 *2 C2s u0 p1 {2,S}
2 F1s u0 p3 {1,S}
3 *1 O u1
""",
kinetics = None,
)

tree(
"""
L1: carbene
L2: CF
L3: CF2
L2: CCl
L3: CCl2
L2: CBr
L3: CBr2
L1: Root
L2: Root_3R->H
L3: Root_3R->H_2Br1sCl1sF1s->F1s
L3: Root_3R->H_N-2Br1sCl1sF1s->F1s
L2: Root_N-3R->H
L3: Root_N-3R->H_Ext-3BrCClFINOPSSi-R
L4: Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C
L5: Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s
L6: Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_4R!H->Br
L6: Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br
L7: Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_4ClF->Cl
L7: Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl
L5: Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_N-2Br1sCl1sF1s->F1s
L4: Root_N-3R->H_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C
L5: Root_N-3R->H_Ext-3BrCClFINOPSSi-R_N-3BrCClFINOPSSi->C_Ext-1C2s-R
L3: Root_N-3R->H_2Br1sCl1sF1s->Cl1s
L4: Root_N-3R->H_2Br1sCl1sF1s->Cl1s_Ext-1C2s-R_4R!H->Cl
L4: Root_N-3R->H_2Br1sCl1sF1s->Cl1s_Ext-1C2s-R_N-4R!H->Cl
L3: Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s
L4: Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_3BrCClFINOPSSi->F
L4: Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_N-3BrCClFINOPSSi->F
L5: Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_N-3BrCClFINOPSSi->F_3CClO->C
L5: Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_N-3BrCClFINOPSSi->F_N-3CClO->C
"""
)

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