Skip to content

Added Four New Reactions to R_Addition_MultipleBond, Fixed old rates #243

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Merged
alongd merged 1 commit into from
Jul 25, 2018
Merged

Added Four New Reactions to R_Addition_MultipleBond, Fixed old rates #243

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
1 commit
Select commit
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
87 changes: 87 additions & 0 deletions input/kinetics/families/R_Addition_MultipleBond/training/dictionary.txt
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -83267,3 +83267,90 @@ multiplicity 3
3 *2 C u1 p0 c0 {2,D} {4,S}
4 H u0 p0 c0 {3,S}

C8H11-67
multiplicity 2
1 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S}
2 C u0 p0 c0 {1,S} {3,S} {9,D}
3 *2 C u1 p0 c0 {2,S} {4,S} {5,S}
4 H u0 p0 c0 {3,S}
5 *1 C u0 p0 c0 {3,S} {6,S} {7,S} {13,S}
6 *3 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S}
7 C u0 p0 c0 {5,S} {8,D} {17,S}
8 C u0 p0 c0 {7,D} {9,S} {18,S}
9 C u0 p0 c0 {2,D} {8,S} {19,S}
10 H u0 p0 c0 {1,S}
11 H u0 p0 c0 {1,S}
12 H u0 p0 c0 {1,S}
13 H u0 p0 c0 {5,S}
14 H u0 p0 c0 {6,S}
15 H u0 p0 c0 {6,S}
16 H u0 p0 c0 {6,S}
17 H u0 p0 c0 {7,S}
18 H u0 p0 c0 {8,S}
19 H u0 p0 c0 {9,S}

C8H11-68
multiplicity 2
1 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S}
2 C u0 p0 c0 {1,S} {3,S} {9,D}
3 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {13,S}
4 *3 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S}
5 *2 C u1 p0 c0 {3,S} {6,S} {7,S}
6 H u0 p0 c0 {5,S}
7 C u0 p0 c0 {5,S} {8,D} {17,S}
8 C u0 p0 c0 {7,D} {9,S} {18,S}
9 C u0 p0 c0 {2,D} {8,S} {19,S}
10 H u0 p0 c0 {1,S}
11 H u0 p0 c0 {1,S}
12 H u0 p0 c0 {1,S}
13 H u0 p0 c0 {3,S}
14 H u0 p0 c0 {4,S}
15 H u0 p0 c0 {4,S}
16 H u0 p0 c0 {4,S}
17 H u0 p0 c0 {7,S}
18 H u0 p0 c0 {8,S}
19 H u0 p0 c0 {9,S}

C8H11-69
multiplicity 2
1 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S}
2 C u0 p0 c0 {1,S} {3,S} {9,D}
3 C u0 p0 c0 {2,S} {4,D} {13,S}
4 C u0 p0 c0 {3,D} {5,S} {14,S}
5 *1 C u0 p0 c0 {4,S} {6,S} {7,S} {15,S}
6 *3 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S}
7 *2 C u1 p0 c0 {5,S} {8,S} {9,S}
8 H u0 p0 c0 {7,S}
9 C u0 p0 c0 {2,D} {7,S} {19,S}
10 H u0 p0 c0 {1,S}
11 H u0 p0 c0 {1,S}
12 H u0 p0 c0 {1,S}
13 H u0 p0 c0 {3,S}
14 H u0 p0 c0 {4,S}
15 H u0 p0 c0 {5,S}
16 H u0 p0 c0 {6,S}
17 H u0 p0 c0 {6,S}
18 H u0 p0 c0 {6,S}
19 H u0 p0 c0 {9,S}

C8H11-70
multiplicity 2
1 *3 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S}
2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {8,S}
3 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S}
4 C u0 p0 c0 {2,S} {5,D} {16,S}
5 C u0 p0 c0 {4,D} {6,S} {17,S}
6 C u0 p0 c0 {5,S} {7,D} {18,S}
7 C u0 p0 c0 {6,D} {8,S} {19,S}
8 *2 C u1 p0 c0 {2,S} {7,S} {9,S}
9 H u0 p0 c0 {8,S}
10 H u0 p0 c0 {1,S}
11 H u0 p0 c0 {1,S}
12 H u0 p0 c0 {1,S}
13 H u0 p0 c0 {3,S}
14 H u0 p0 c0 {3,S}
15 H u0 p0 c0 {3,S}
16 H u0 p0 c0 {4,S}
17 H u0 p0 c0 {5,S}
18 H u0 p0 c0 {6,S}
19 H u0 p0 c0 {7,S}
109 changes: 98 additions & 11 deletions input/kinetics/families/R_Addition_MultipleBond/training/reactions.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -1331,7 +1331,7 @@
longDesc =
u"""
Training reaction, kinetics calculated by Lawrence Lai under the CBS-QB3 level of theory, 2016
More information can be found on pharos ~laitcl/Gaussian/HxBUpdated
More information can be found on pharos ~laitcl/Gaussian/2017/Kinetics
""",
)

Expand Down Expand Up @@ -1377,7 +1377,7 @@
label = "C12H18 + H <=> C12H19-1",
degeneracy = 1.0,
kinetics = Arrhenius(
A = (1.75247e+08, 'cm^3/(mol*s)'),
A = (8.76237e+07, 'cm^3/(mol*s)'),
n = 1.70829,
Ea = (25.4744, 'kJ/mol'),
T0 = (1, 'K'),
Expand All @@ -1388,7 +1388,7 @@
u"""
Training reaction, kinetics calculated by Lawrence Lai under the CBS-QB3 level of theory, 2017
Hexylbenzene + H --> CCCCCCC1C=C[CH]C=C1
More information can be found on pharos/home/laitcl/Gaussian/HAdditiontoRing
More information can be found on pharos/home/laitcl/Gaussian/2017/Aromatic Pi Radicals
""",
)

Expand All @@ -1397,7 +1397,7 @@
label = "C7H8-27 + H <=> C7H9-23",
degeneracy = 2.0,
kinetics = Arrhenius(
A = (2.15859e+09, 'cm^3/(mol*s)'),
A = (1.07929e+09, 'cm^3/(mol*s)'),
n = 1.42903,
Ea = (22.7647, 'kJ/mol'),
T0 = (1, 'K'),
Expand All @@ -1408,7 +1408,7 @@
u"""
Training reaction, kinetics calculated by Lawrence Lai under the CBS-QB3 level of theory, 2017
Toluene + H --> CC1[CH]C=CCC=1
More information can be found on pharos/home/laitcl/Gaussian/HAdditiontoRing
More information can be found on pharos/home/laitcl/Gaussian/2017/Aromatic Pi Radicals
""",
)

Expand All @@ -1417,7 +1417,7 @@
label = "C7H8-13 + H <=> C7H9-24",
degeneracy = 2.0,
kinetics = Arrhenius(
A = (2.04885e+09, 'cm^3/(mol*s)'),
A = (1.02442e+09, 'cm^3/(mol*s)'),
n = 1.43982,
Ea = (18.8871, 'kJ/mol'),
T0 = (1, 'K'),
Expand All @@ -1428,7 +1428,7 @@
u"""
Training reaction, kinetics calculated by Lawrence Lai under the CBS-QB3 level of theory, 2017
Toluene + H --> CC1=C[CH]C=CC1
More information can be found on pharos/home/laitcl/Gaussian/HAdditiontoRing
More information can be found on pharos/home/laitcl/Gaussian/2017/Aromatic Pi Radicals
""",
)

Expand All @@ -1437,7 +1437,7 @@
label = "C7H8-29 + H <=> C7H9-25",
degeneracy = 1.0,
kinetics = Arrhenius(
A = (2.24659e+09, 'cm^3/(mol*s)'),
A = (1.1233e+09, 'cm^3/(mol*s)'),
n = 1.42368,
Ea = (22.5731, 'kJ/mol'),
T0 = (1, 'K'),
Expand All @@ -1448,7 +1448,7 @@
u"""
Training reaction, kinetics calculated by Lawrence Lai under the CBS-QB3 level of theory, 2017
Toluene + H --> CC1C=CC[CH]C=1
More information can be found on pharos/home/laitcl/Gaussian/HAdditiontoRing
More information can be found on pharos/home/laitcl/Gaussian/2017/Aromatic Pi Radicals
""",
)

Expand All @@ -1457,7 +1457,7 @@
label = "C7H8-5 + H <=> C7H9-26",
degeneracy = 1.0,
kinetics = Arrhenius(
A = (4.40866e+08, 'cm^3/(mol*s)'),
A = (2.20433e+08, 'cm^3/(mol*s)'),
n = 1.56916,
Ea = (26.7856, 'kJ/mol'),
T0 = (1, 'K'),
Expand All @@ -1468,7 +1468,7 @@
u"""
Training reaction, kinetics calculated by Lawrence Lai under the CBS-QB3 level of theory, 2017
Toluene + H --> CC1C=C[CH]C=C1
More information can be found on pharos/home/laitcl/Gaussian/HAdditiontoRing
More information can be found on pharos/home/laitcl/Gaussian/2017/Aromatic Pi Radicals
""",
)

Expand Down Expand Up @@ -56896,3 +56896,90 @@
""",
)

entry(
index = 2848,
label = "C7H8-27 + CH3 <=> C8H11-67",
degeneracy = 2.0,
kinetics = Arrhenius(
A = (3356.39, 'cm^3/(mol*s)'),
n = 2.32609,
Ea = (41.1979, 'kJ/mol'),
T0 = (1, 'K'),
),
rank = 5,
shortDesc = u"""Training reaction, kinetics calculated by Lawrence Lai""",
longDesc =
u"""
Training reaction, kinetics calculated by Lawrence Lai under the CBS-QB3 level of theory, 2017
All hindered rotors (3 total) included in B3LYP/CBSB7 level
Toluene + CH3 --> CC1[CH]C(C)C=CC=1
Addition to Meta Site
More information can be found on pharos/home/laitcl/Gaussian/2017/Aromatic Pi Radicals
""",
)

entry(
index = 2849,
label = "C7H8-13 + CH3 <=> C8H11-68",
degeneracy = 2.0,
kinetics = Arrhenius(
A = (3383.86, 'cm^3/(mol*s)'),
n = 2.311,
Ea = (37.9756, 'kJ/mol'),
T0 = (1, 'K'),
),
rank = 5,
shortDesc = u"""Training reaction, kinetics calculated by Lawrence Lai""",
longDesc =
u"""
Training reaction, kinetics calculated by Lawrence Lai under the CBS-QB3 level of theory, 2017
All hindered rotors (3 total) included in B3LYP/CBSB7 level
Toluene + CH3 --> CC1=CC=C[CH]C1C
Addition to Ortho Site
More information can be found on pharos/home/laitcl/Gaussian/2017/Aromatic Pi Radicals
""",
)

entry(
index = 2850,
label = "C7H8-29 + CH3 <=> C8H11-69",
degeneracy = 1.0,
kinetics = Arrhenius(
A = (3945.69, 'cm^3/(mol*s)'),
n = 2.31104,
Ea = (41.6199, 'kJ/mol'),
T0 = (1, 'K'),
),
rank = 5,
shortDesc = u"""Training reaction, kinetics calculated by Lawrence Lai""",
longDesc =
u"""
Training reaction, kinetics calculated by Lawrence Lai under the CBS-QB3 level of theory, 2017
All hindered rotors (3 total) included in B3LYP/CBSB7 level
Toluene + CH3 --> CC1C=CC(C)[CH]C=1
Addition to Para Site
More information can be found on pharos/home/laitcl/Gaussian/2017/Aromatic Pi Radicals
""",
)

entry(
index = 2851,
label = "C7H8-5 + CH3 <=> C8H11-70",
degeneracy = 1.0,
kinetics = Arrhenius(
A = (144.44, 'cm^3/(mol*s)'),
n = 2.6469,
Ea = (43.8158, 'kJ/mol'),
T0 = (1, 'K'),
),
rank = 5,
shortDesc = u"""Training reaction, kinetics calculated by Lawrence Lai""",
longDesc =
u"""
Training reaction, kinetics calculated by Lawrence Lai under the CBS-QB3 level of theory, 2017
All hindered rotors (3 total) included in B3LYP/CBSB7 level
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
""",
)