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Add training reactions for disproportionation
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Lines changed: 202 additions & 34 deletions

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‎input/kinetics/families/Disproportionation/training/dictionary.txt‎

Lines changed: 74 additions & 34 deletions
Original file line numberDiff line numberDiff line change
@@ -1,26 +1,3 @@
1-
C2H2_1
2-
1 *3 C u0 p0 c0 {2,T} {3,S}
3-
2 *2 C u0 p0 c0 {1,T} {4,S}
4-
3 H u0 p0 c0 {1,S}
5-
4 H u0 p0 c0 {2,S}
6-
7-
O2
8-
multiplicity 3
9-
1 *1 O u1 p2 c0 {2,S}
10-
2 O u1 p2 c0 {1,S}
11-
12-
HO2
13-
multiplicity 2
14-
1 *1 O u0 p2 c0 {2,S} {3,S}
15-
2 O u1 p2 c0 {1,S}
16-
3 *4 H u0 p0 c0 {1,S}
17-
18-
CH2O
19-
1 *2 O u0 p2 c0 {2,D}
20-
2 *3 C u0 p0 c0 {1,D} {3,S} {4,S}
21-
3 H u0 p0 c0 {2,S}
22-
4 H u0 p0 c0 {2,S}
23-
241
C2H
252
multiplicity 2
263
1 C u0 p0 c0 {2,T} {3,S}
@@ -35,6 +12,18 @@ multiplicity 2
3512
4 H u0 p0 c0 {2,S}
3613
5 *4 H u0 p0 c0 {1,S}
3714

15+
C2H2
16+
1 *1 C u0 p0 c0 {2,T} {3,S}
17+
2 C u0 p0 c0 {1,T} {4,S}
18+
3 *4 H u0 p0 c0 {1,S}
19+
4 H u0 p0 c0 {2,S}
20+
21+
CH2O
22+
1 *2 O u0 p2 c0 {2,D}
23+
2 *3 C u0 p0 c0 {1,D} {3,S} {4,S}
24+
3 H u0 p0 c0 {2,S}
25+
4 H u0 p0 c0 {2,S}
26+
3827
C2H3
3928
multiplicity 2
4029
1 *2 C u0 p0 c0 {2,D} {3,S} {4,S}
@@ -43,12 +32,23 @@ multiplicity 2
4332
4 H u0 p0 c0 {1,S}
4433
5 H u0 p0 c0 {2,S}
4534

46-
C2H2
47-
1 *1 C u0 p0 c0 {2,T} {3,S}
48-
2 C u0 p0 c0 {1,T} {4,S}
49-
3 *4 H u0 p0 c0 {1,S}
35+
O2
36+
multiplicity 3
37+
1 *1 O u1 p2 c0 {2,S}
38+
2 O u1 p2 c0 {1,S}
39+
40+
C2H2_1
41+
1 *3 C u0 p0 c0 {2,T} {3,S}
42+
2 *2 C u0 p0 c0 {1,T} {4,S}
43+
3 H u0 p0 c0 {1,S}
5044
4 H u0 p0 c0 {2,S}
5145

46+
HO2
47+
multiplicity 2
48+
1 *1 O u0 p2 c0 {2,S} {3,S}
49+
2 O u1 p2 c0 {1,S}
50+
3 *4 H u0 p0 c0 {1,S}
51+
5252
C2H5
5353
multiplicity 2
5454
1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
@@ -80,13 +80,6 @@ multiplicity 2
8080
3 H u0 p0 c0 {1,S}
8181
4 *4 H u0 p0 c0 {1,S}
8282

83-
CH3_r1
84-
multiplicity 2
85-
1 *1 C u1 p0 c0 {2,S} {3,S} {4,S}
86-
2 H u0 p0 c0 {1,S}
87-
3 H u0 p0 c0 {1,S}
88-
4 H u0 p0 c0 {1,S}
89-
9083
H
9184
multiplicity 2
9285
1 *1 H u1 p0 c0
@@ -95,6 +88,13 @@ H2
9588
1 *1 H u0 p0 c0 {2,S}
9689
2 *4 H u0 p0 c0 {1,S}
9790

91+
CH3_r1
92+
multiplicity 2
93+
1 *1 C u1 p0 c0 {2,S} {3,S} {4,S}
94+
2 H u0 p0 c0 {1,S}
95+
3 H u0 p0 c0 {1,S}
96+
4 H u0 p0 c0 {1,S}
97+
9898
CH4
9999
1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
100100
2 H u0 p0 c0 {1,S}
@@ -974,3 +974,43 @@ C6H4
974974
9 H u0 p0 c0 {3,S}
975975
10 H u0 p0 c0 {4,S}
976976

977+
HN
978+
multiplicity 3
979+
1 *1 N u2 p1 c0 {2,S}
980+
2 H u0 p0 c0 {1,S}
981+
982+
H2N-2
983+
multiplicity 2
984+
1 *1 N u1 p1 c0 {2,S} {3,S}
985+
2 H u0 p0 c0 {1,S}
986+
3 *4 H u0 p0 c0 {1,S}
987+
988+
H3N2-3
989+
multiplicity 2
990+
1 *3 N u1 p0 c+1 {2,S} {3,S} {4,S}
991+
2 *2 N u0 p2 c-1 {1,S} {5,S}
992+
3 H u0 p0 c0 {1,S}
993+
4 H u0 p0 c0 {1,S}
994+
5 *4 H u0 p0 c0 {2,S}
995+
996+
H2N2-3
997+
1 *3 N u0 p0 c+1 {2,D} {3,S} {4,S}
998+
2 *2 N u0 p2 c-1 {1,D}
999+
3 H u0 p0 c0 {1,S}
1000+
4 H u0 p0 c0 {1,S}
1001+
1002+
H2N2-4
1003+
multiplicity 3
1004+
1 N u0 p1 c0 {2,S} {3,S} {4,S}
1005+
2 *1 N u2 p1 c0 {1,S}
1006+
3 H u0 p0 c0 {1,S}
1007+
4 H u0 p0 c0 {1,S}
1008+
1009+
H3N2-4
1010+
multiplicity 2
1011+
1 N u0 p1 c0 {2,S} {3,S} {4,S}
1012+
2 *1 N u1 p1 c0 {1,S} {5,S}
1013+
3 H u0 p0 c0 {1,S}
1014+
4 H u0 p0 c0 {1,S}
1015+
5 *4 H u0 p0 c0 {2,S}
1016+

‎input/kinetics/families/Disproportionation/training/reactions.py‎

Lines changed: 128 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -3696,3 +3696,131 @@
36963696
""",
36973697
)
36983698

3699+
entry(
3700+
index = 137,
3701+
label = "H2NO + HN <=> H2N-2 + HNO-2",
3702+
degeneracy = 2.0,
3703+
kinetics = Arrhenius(A=(0.042867,'cm^3/(mol*s)'), n=3.82365, Ea=(2.70365,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 0.45283, dn = +|- 0.0406526, dEa = +|- 0.209626 kJ/mol"""),
3704+
rank = 3,
3705+
shortDesc = """CCSD(T)-F12a/cc-pVTZ-F12//B2PLYP-D3/def2-TZVP""",
3706+
longDesc =
3707+
"""
3708+
Original entry: r000000_0 + r000000_1 <=> p000000_0 + p000000_1
3709+
Calculated by Angiras Menon and Kevin Spiekermann
3710+
opt, freq: B2PLYP-D3/def2-TZVP
3711+
sp: CCSD(T)-F12a/cc-pVTZ-F12
3712+
""",
3713+
)
3714+
3715+
entry(
3716+
index = 138,
3717+
label = "H2NO-3 + HN <=> H2N-2 + HNO-3",
3718+
degeneracy = 1.0,
3719+
kinetics = Arrhenius(A=(5.61333,'cm^3/(mol*s)'), n=3.391, Ea=(8.10609,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 0.394163, dn = +|- 0.0222423, dEa = +|- 0.114693 kJ/mol"""),
3720+
rank = 3,
3721+
shortDesc = """CCSD(T)-F12a/cc-pVTZ-F12//B2PLYP-D3/def2-TZVP""",
3722+
longDesc =
3723+
"""
3724+
Original entry: r000000_0 + r000001_1 <=> p000000_0 + p000000_1
3725+
Calculated by Angiras Menon and Kevin Spiekermann
3726+
opt, freq: B2PLYP-D3/def2-TZVP
3727+
sp: CCSD(T)-F12a/cc-pVTZ-F12
3728+
""",
3729+
)
3730+
3731+
entry(
3732+
index = 139,
3733+
label = "H2NO-3 + NO <=> HNO + HNO-3",
3734+
degeneracy = 1.0,
3735+
kinetics = Arrhenius(A=(0.0749208,'cm^3/(mol*s)'), n=4.04714, Ea=(69.0226,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.5783, dn = +|- 0.0605526, dEa = +|- 0.312241 kJ/mol"""),
3736+
rank = 3,
3737+
shortDesc = """CCSD(T)-F12a/cc-pVTZ-F12//B2PLYP-D3/def2-TZVP""",
3738+
longDesc =
3739+
"""
3740+
Original entry: r000002_0 + r000001_1 <=> p000000_1 + p000000_1
3741+
Calculated by Angiras Menon and Kevin Spiekermann
3742+
opt, freq: B2PLYP-D3/def2-TZVP
3743+
sp: CCSD(T)-F12a/cc-pVTZ-F12
3744+
""",
3745+
)
3746+
3747+
entry(
3748+
index = 140,
3749+
label = "H2NO-2 + H2NO <=> H3NO + HNO-2",
3750+
degeneracy = 2.0,
3751+
kinetics = Arrhenius(A=(0.083506,'cm^3/(mol*s)'), n=3.29239, Ea=(15.0137,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.03881, dn = +|- 0.0050521, dEa = +|- 0.0260513 kJ/mol"""),
3752+
rank = 3,
3753+
shortDesc = """CCSD(T)-F12a/cc-pVTZ-F12//B2PLYP-D3/def2-TZVP""",
3754+
longDesc =
3755+
"""
3756+
Original entry: r000003_0 + r000003_0 <=> p000003_0 + p000003_1
3757+
Calculated by Angiras Menon and Kevin Spiekermann
3758+
opt, freq: B2PLYP-D3/def2-TZVP
3759+
sp: CCSD(T)-F12a/cc-pVTZ-F12
3760+
""",
3761+
)
3762+
3763+
entry(
3764+
index = 141,
3765+
label = "H2NO-4 + H2NO <=> H3NO-2 + HNO-2",
3766+
degeneracy = 3.0,
3767+
kinetics = Arrhenius(A=(1.77573,'cm^3/(mol*s)'), n=3.21489, Ea=(-5.86977,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.12715, dn = +|- 0.0158822, dEa = +|- 0.0818969 kJ/mol"""),
3768+
rank = 3,
3769+
shortDesc = """CCSD(T)-F12a/cc-pVTZ-F12//B2PLYP-D3/def2-TZVP""",
3770+
longDesc =
3771+
"""
3772+
Original entry: r000000_1 + r000001_1 <=> p000004_0 + p000000_1
3773+
Calculated by Angiras Menon and Kevin Spiekermann
3774+
opt, freq: B2PLYP-D3/def2-TZVP
3775+
sp: CCSD(T)-F12a/cc-pVTZ-F12
3776+
""",
3777+
)
3778+
3779+
entry(
3780+
index = 142,
3781+
label = "H3N2-3 + O2 <=> HO2 + H2N2-3",
3782+
degeneracy = 2.0,
3783+
kinetics = Arrhenius(A=(2.474e-05,'cm^3/(mol*s)'), n=4.72018, Ea=(125.067,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 0.765973, dn = +|- 0.110399, dEa = +|- 0.569274 kJ/mol"""),
3784+
rank = 3,
3785+
shortDesc = """CCSD(T)-F12a/cc-pVTZ-F12//B2PLYP-D3/def2-TZVP""",
3786+
longDesc =
3787+
"""
3788+
Original entry: r000006_0 + r000006_1 <=> p000006_0 + p000006_1
3789+
Calculated by Angiras Menon and Kevin Spiekermann
3790+
opt, freq: B2PLYP-D3/def2-TZVP
3791+
sp: CCSD(T)-F12a/cc-pVTZ-F12
3792+
""",
3793+
)
3794+
3795+
entry(
3796+
index = 143,
3797+
label = "H3N2-3 + NO <=> HNO + H2N2-3",
3798+
degeneracy = 1.0,
3799+
kinetics = Arrhenius(A=(3.71959,'cm^3/(mol*s)'), n=3.45108, Ea=(100.142,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.1402, dn = +|- 0.0174092, dEa = +|- 0.089771 kJ/mol"""),
3800+
rank = 3,
3801+
shortDesc = """CCSD(T)-F12a/cc-pVTZ-F12//B2PLYP-D3/def2-TZVP""",
3802+
longDesc =
3803+
"""
3804+
Original entry: r000006_0 + r000002_0 <=> p000006_0 + p000000_1
3805+
Calculated by Angiras Menon and Kevin Spiekermann
3806+
opt, freq: B2PLYP-D3/def2-TZVP
3807+
sp: CCSD(T)-F12a/cc-pVTZ-F12
3808+
""",
3809+
)
3810+
3811+
entry(
3812+
index = 144,
3813+
label = "H2NO-3 + H2N2-4 <=> H3N2-4 + HNO-3",
3814+
degeneracy = 1.0,
3815+
kinetics = Arrhenius(A=(0.02884,'cm^3/(mol*s)'), n=3.73641, Ea=(19.2119,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 0.388973, dn = +|- 0.0204832, dEa = +|- 0.105622 kJ/mol"""),
3816+
rank = 3,
3817+
shortDesc = """CCSD(T)-F12a/cc-pVTZ-F12//B2PLYP-D3/def2-TZVP""",
3818+
longDesc =
3819+
"""
3820+
Original entry: r000009_0 + r000001_1 <=> p000009_0 + p000000_1
3821+
Calculated by Angiras Menon and Kevin Spiekermann
3822+
opt, freq: B2PLYP-D3/def2-TZVP
3823+
sp: CCSD(T)-F12a/cc-pVTZ-F12
3824+
""",
3825+
)
3826+

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