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connie merged 2 commits into from
Jan 28, 2016
Merged

Wang et al (2015) allyl additions to double bonds #82

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4a52f51
add 6 training reactions from Wang et al. (2015)
nickvandewiele Jan 5, 2016
f6888f8
added 4 rate rules for allyl + double bond additions
nickvandewiele Jan 5, 2016
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100 changes: 100 additions & 0 deletions input/kinetics/families/R_Addition_MultipleBond/rules.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -40873,4 +40873,104 @@
"""
AGV BMK/cbsb7 with 1dHR
"""
)

entry(
index = 3133,
label = "Cds-HH_Cds-HH;CsJ-CdHH",
kinetics = Arrhenius(
A = (6.75E+02, 'cm^3/(mol*s)', '*|/', 2),
n = 2.700,
Ea = (11.3, 'kcal/mol', '+|-', 1),
T0 = (1, 'K'),
Tmin = (300, 'K'),
Tmax = (2500, 'K'),
),
rank = 5,
shortDesc = u"""Wang CBS-QB3""",
longDesc =
"""
Wang et al. Phys. Chem. Chem. Phys., 2015, 17, 6255--6273

Table 4
allyl + ethene <=> pent-1-en-5-yl

CBS-QB3, high-P limit, atomization method for energies, hindered rotors for torsions
around single bonds, tunneling with Eckart potentials.
"""
)

entry(
index = 3134,
label = "Cds-HH_Cds-CsH;CsJ-CdHH",
kinetics = Arrhenius(
A = (7.80E+02, 'cm^3/(mol*s)', '*|/', 2),
n = 2.530,
Ea = (11.0, 'kcal/mol', '+|-', 1),
T0 = (1, 'K'),
Tmin = (300, 'K'),
Tmax = (2500, 'K'),
),
rank = 5,
shortDesc = u"""Wang CBS-QB3""",
longDesc =
"""
Wang et al. Phys. Chem. Chem. Phys., 2015, 17, 6255--6273

Table 4
allyl + propene = hex-1-en-5-yl

CBS-QB3, high-P limit, atomization method for energies, hindered rotors for torsions
around single bonds, tunneling with Eckart potentials.
"""
)

entry(
index = 3135,
label = "Cds-CsH_Cds-HH;CsJ-CdHH",
kinetics = Arrhenius(
A = (3.43E+01, 'cm^3/(mol*s)', '*|/', 2),
n = 2.840,
Ea = (12.2, 'kcal/mol', '+|-', 1),
T0 = (1, 'K'),
Tmin = (300, 'K'),
Tmax = (2500, 'K'),
),
rank = 5,
shortDesc = u"""Wang CBS-QB3""",
longDesc =
"""
Wang et al. Phys. Chem. Chem. Phys., 2015, 17, 6255--6273

Table 4
allyl + propene = 4-methylpent-1-en-5-yl

CBS-QB3, high-P limit, atomization method for energies, hindered rotors for torsions
around single bonds, tunneling with Eckart potentials.
"""
)

entry(
index = 3136,
label = "Cds-CsH_Cds-CsH;CsJ-CdHH",
kinetics = Arrhenius(
A = (1.19E+02, 'cm^3/(mol*s)', '*|/', 2),
n = 2.700,
Ea = (11.2, 'kcal/mol', '+|-', 1),
T0 = (1, 'K'),
Tmin = (300, 'K'),
Tmax = (2500, 'K'),
),
rank = 5,
shortDesc = u"""Wang CBS-QB3""",
longDesc =
"""
Wang et al. Phys. Chem. Chem. Phys., 2015, 17, 6255--6273

Table 4
allyl + 2-butene = 4-methylhex-1-en-5-yl

CBS-QB3, high-P limit, atomization method for energies, hindered rotors for torsions
around single bonds, tunneling with Eckart potentials.
"""
)
210 changes: 210 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 @@ -98,3 +98,213 @@ multiplicity 2
12 H u0 p0 c0 {5,S}
13 H u0 p0 c0 {5,S}

ethene
1 *1 C u0 p0 c0 {2,D} {3,S} {4,S}
2 *2 C u0 p0 c0 {1,D} {5,S} {6,S}
3 H u0 p0 c0 {1,S}
4 H u0 p0 c0 {1,S}
5 H u0 p0 c0 {2,S}
6 H u0 p0 c0 {2,S}

propene_1
1 *2 C u0 p0 c0 {2,D} {3,S} {9,S}
2 *1 C u0 p0 c0 {1,D} {4,S} {5,S}
3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S}
4 H u0 p0 c0 {2,S}
5 H u0 p0 c0 {2,S}
6 H u0 p0 c0 {3,S}
7 H u0 p0 c0 {3,S}
8 H u0 p0 c0 {3,S}
9 H u0 p0 c0 {1,S}

propene_2
1 *1 C u0 p0 c0 {2,D} {3,S} {9,S}
2 *2 C u0 p0 c0 {1,D} {4,S} {5,S}
3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S}
4 H u0 p0 c0 {2,S}
5 H u0 p0 c0 {2,S}
6 H u0 p0 c0 {3,S}
7 H u0 p0 c0 {3,S}
8 H u0 p0 c0 {3,S}
9 H u0 p0 c0 {1,S}


butene1_1
1 *1 C u0 p0 c0 {2,D} {5,S} {6,S}
2 *2 C u0 p0 c0 {1,D} {4,S} {7,S}
3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S}
4 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S}
5 H u0 p0 c0 {1,S}
6 H u0 p0 c0 {1,S}
7 H u0 p0 c0 {2,S}
8 H u0 p0 c0 {3,S}
9 H u0 p0 c0 {3,S}
10 H u0 p0 c0 {3,S}
11 H u0 p0 c0 {4,S}
12 H u0 p0 c0 {4,S}

butene1_2
1 *2 C u0 p0 c0 {2,D} {5,S} {6,S}
2 *1 C u0 p0 c0 {1,D} {4,S} {7,S}
3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S}
4 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S}
5 H u0 p0 c0 {1,S}
6 H u0 p0 c0 {1,S}
7 H u0 p0 c0 {2,S}
8 H u0 p0 c0 {3,S}
9 H u0 p0 c0 {3,S}
10 H u0 p0 c0 {3,S}
11 H u0 p0 c0 {4,S}
12 H u0 p0 c0 {4,S}

butene2
1 *1 C u0 p0 c0 {2,D} {3,S} {11,S}
2 *2 C u0 p0 c0 {1,D} {4,S} {12,S}
3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S}
4 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S}
5 H u0 p0 c0 {3,S}
6 H u0 p0 c0 {3,S}
7 H u0 p0 c0 {3,S}
8 H u0 p0 c0 {4,S}
9 H u0 p0 c0 {4,S}
10 H u0 p0 c0 {4,S}
11 H u0 p0 c0 {1,S}
12 H u0 p0 c0 {2,S}

allyl
multiplicity 2
1 *3 C u1 p0 c0 {2,S} {4,S} {5,S}
2 C u0 p0 c0 {1,S} {3,D} {8,S}
3 C u0 p0 c0 {2,D} {6,S} {7,S}
4 H u0 p0 c0 {1,S}
5 H u0 p0 c0 {1,S}
6 H u0 p0 c0 {3,S}
7 H u0 p0 c0 {3,S}
8 H u0 p0 c0 {2,S}

pent1en5yl
multiplicity 2
1 C u0 p0 c0 {3,D} {6,S} {7,S}
2 *2 C u1 p0 c0 {4,S} {8,S} {9,S}
3 C u0 p0 c0 {1,D} {5,S} {10,S}
4 *1 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S}
5 *3 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S}
6 H u0 p0 c0 {1,S}
7 H u0 p0 c0 {1,S}
8 H u0 p0 c0 {2,S}
9 H u0 p0 c0 {2,S}
10 H u0 p0 c0 {3,S}
11 H u0 p0 c0 {5,S}
12 H u0 p0 c0 {5,S}
13 H u0 p0 c0 {4,S}
14 H u0 p0 c0 {4,S}

hex1en5yl
multiplicity 2
1 C u0 p0 c0 {2,D} {7,S} {8,S}
2 C u0 p0 c0 {1,D} {5,S} {12,S}
3 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S}
4 *2 C u1 p0 c0 {3,S} {6,S} {13,S}
5 *3 C u0 p0 c0 {2,S} {6,S} {16,S} {17,S}
6 *1 C u0 p0 c0 {4,S} {5,S} {14,S} {15,S}
7 H u0 p0 c0 {1,S}
8 H u0 p0 c0 {1,S}
9 H u0 p0 c0 {3,S}
10 H u0 p0 c0 {3,S}
11 H u0 p0 c0 {3,S}
12 H u0 p0 c0 {2,S}
13 H u0 p0 c0 {4,S}
14 H u0 p0 c0 {6,S}
15 H u0 p0 c0 {6,S}
16 H u0 p0 c0 {5,S}
17 H u0 p0 c0 {5,S}

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

hept1en5yl
multiplicity 2
1 C u0 p0 c0 {2,D} {8,S} {9,S}
2 C u0 p0 c0 {1,D} {6,S} {10,S}
3 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S}
4 *2 C u1 p0 c0 {5,S} {7,S} {14,S}
5 C u0 p0 c0 {3,S} {4,S} {15,S} {16,S}
6 *3 C u0 p0 c0 {2,S} {7,S} {17,S} {18,S}
7 *1 C u0 p0 c0 {4,S} {6,S} {19,S} {20,S}
8 H u0 p0 c0 {1,S}
9 H u0 p0 c0 {1,S}
10 H u0 p0 c0 {2,S}
11 H u0 p0 c0 {3,S}
12 H u0 p0 c0 {3,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 {5,S}
17 H u0 p0 c0 {6,S}
18 H u0 p0 c0 {6,S}
19 H u0 p0 c0 {7,S}
20 H u0 p0 c0 {7,S}

C7H13
multiplicity 2
1 C u0 p0 c0 {2,D} {8,S} {9,S}
2 C u0 p0 c0 {1,D} {6,S} {15,S}
3 *2 C u1 p0 c0 {7,S} {10,S} {11,S}
4 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S}
5 C u0 p0 c0 {4,S} {7,S} {18,S} {19,S}
6 *3 C u0 p0 c0 {2,S} {7,S} {16,S} {17,S}
7 *1 C u0 p0 c0 {3,S} {5,S} {6,S} {20,S}
8 H u0 p0 c0 {1,S}
9 H u0 p0 c0 {1,S}
10 H u0 p0 c0 {3,S}
11 H u0 p0 c0 {3,S}
12 H u0 p0 c0 {4,S}
13 H u0 p0 c0 {4,S}
14 H u0 p0 c0 {4,S}
15 H u0 p0 c0 {2,S}
16 H u0 p0 c0 {6,S}
17 H u0 p0 c0 {6,S}
18 H u0 p0 c0 {5,S}
19 H u0 p0 c0 {5,S}
20 H u0 p0 c0 {7,S}

C7H13_2
multiplicity 2
1 C u0 p0 c0 {2,D} {8,S} {9,S}
2 C u0 p0 c0 {1,D} {6,S} {13,S}
3 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S}
4 *2 C u1 p0 c0 {3,S} {7,S} {17,S}
5 C u0 p0 c0 {7,S} {14,S} {15,S} {16,S}
6 *3 C u0 p0 c0 {2,S} {7,S} {18,S} {19,S}
7 *1 C u0 p0 c0 {4,S} {5,S} {6,S} {20,S}
8 H u0 p0 c0 {1,S}
9 H u0 p0 c0 {1,S}
10 H u0 p0 c0 {3,S}
11 H u0 p0 c0 {3,S}
12 H u0 p0 c0 {3,S}
13 H u0 p0 c0 {2,S}
14 H u0 p0 c0 {5,S}
15 H u0 p0 c0 {5,S}
16 H u0 p0 c0 {5,S}
17 H u0 p0 c0 {4,S}
18 H u0 p0 c0 {6,S}
19 H u0 p0 c0 {6,S}
20 H u0 p0 c0 {7,S}

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