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Add training reactions
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‎input/kinetics/families/1,3_Insertion_CO2/training/dictionary.txt‎

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@@ -117,3 +117,76 @@ C4H8O2-2
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13 H u0 p0 c0 {5,S}
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14 H u0 p0 c0 {5,S}
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CH3N
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1 N u0 p1 c0 {2,D} {5,S}
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2 *3 C u0 p0 c0 {1,D} {3,S} {4,S}
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3 *4 H u0 p0 c0 {2,S}
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4 H u0 p0 c0 {2,S}
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5 H u0 p0 c0 {1,S}
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C2H3NO2
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1 *1 O u0 p2 c0 {4,S} {5,S}
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2 O u0 p2 c0 {5,D}
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3 N u0 p1 c0 {4,D} {8,S}
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4 *3 C u0 p0 c0 {1,S} {3,D} {6,S}
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5 *2 C u0 p0 c0 {1,S} {2,D} {7,S}
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6 H u0 p0 c0 {4,S}
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7 *4 H u0 p0 c0 {5,S}
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8 H u0 p0 c0 {3,S}
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C2H5N
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1 N u0 p1 c0 {2,S} {3,D}
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2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S}
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3 *3 C u0 p0 c0 {1,D} {7,S} {8,S}
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4 H u0 p0 c0 {2,S}
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5 H u0 p0 c0 {2,S}
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6 H u0 p0 c0 {2,S}
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7 *4 H u0 p0 c0 {3,S}
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8 H u0 p0 c0 {3,S}
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C3H5NO2
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1 *1 O u0 p2 c0 {5,S} {6,S}
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2 O u0 p2 c0 {6,D}
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3 N u0 p1 c0 {4,S} {5,D}
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4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S}
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5 *3 C u0 p0 c0 {1,S} {3,D} {10,S}
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6 *2 C u0 p0 c0 {1,S} {2,D} {11,S}
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7 H u0 p0 c0 {4,S}
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8 H u0 p0 c0 {4,S}
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9 H u0 p0 c0 {4,S}
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10 H u0 p0 c0 {5,S}
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11 *4 H u0 p0 c0 {6,S}
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C3H9N
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1 *4 N u0 p1 c0 {2,S} {4,S} {13,S}
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2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S}
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3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S}
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4 *3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S}
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5 H u0 p0 c0 {2,S}
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6 H u0 p0 c0 {2,S}
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7 H u0 p0 c0 {3,S}
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8 H u0 p0 c0 {3,S}
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9 H u0 p0 c0 {3,S}
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10 H u0 p0 c0 {4,S}
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11 H u0 p0 c0 {4,S}
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12 H u0 p0 c0 {4,S}
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13 H u0 p0 c0 {1,S}
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C4H9NO2
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1 *1 O u0 p2 c0 {6,S} {7,S}
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2 O u0 p2 c0 {7,D}
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3 *4 N u0 p1 c0 {4,S} {7,S} {16,S}
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4 C u0 p0 c0 {3,S} {5,S} {8,S} {9,S}
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5 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S}
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6 *3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S}
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7 *2 C u0 p0 c0 {1,S} {2,D} {3,S}
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8 H u0 p0 c0 {4,S}
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9 H u0 p0 c0 {4,S}
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10 H u0 p0 c0 {5,S}
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11 H u0 p0 c0 {5,S}
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12 H u0 p0 c0 {5,S}
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13 H u0 p0 c0 {6,S}
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14 H u0 p0 c0 {6,S}
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15 H u0 p0 c0 {6,S}
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16 H u0 p0 c0 {3,S}
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‎input/kinetics/families/1,3_Insertion_CO2/training/reactions.py‎

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Original file line numberDiff line numberDiff line change
@@ -109,3 +109,54 @@
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""",
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)
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entry(
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index = 6,
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label = "CH3N + CO2-2 <=> C2H3NO2",
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degeneracy = 4.0,
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kinetics = Arrhenius(A=(2.04107e-05,'cm^3/(mol*s)'), n=5.03741, Ea=(330.096,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.75369, dn = +|- 0.0745346, dEa = +|- 0.384339 kJ/mol"""),
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rank = 4,
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shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""",
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longDesc =
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"""
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Original entry: p001956_0 + p010048_1 <=> r001958
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Calculated by Kevin Spiekermann
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opt, freq: wB97X-D3/def2-TZVP
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sp: CCSD(T)-F12a/cc-pVDZ-F12
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All species include systematic conformer search and 1D rotor scans
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""",
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)
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entry(
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index = 7,
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label = "C2H5N + CO2-2 <=> C3H5NO2",
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degeneracy = 4.0,
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kinetics = Arrhenius(A=(0.00462404,'cm^3/(mol*s)'), n=4.43694, Ea=(287.389,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.15053, dn = +|- 0.0186065, dEa = +|- 0.0959448 kJ/mol"""),
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rank = 4,
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shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""",
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longDesc =
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"""
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Original entry: p002395_0 + p010048_1 <=> r002395
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Calculated by Kevin Spiekermann
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opt, freq: wB97X-D3/def2-TZVP
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sp: CCSD(T)-F12a/cc-pVDZ-F12
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All species include systematic conformer search and 1D rotor scans
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""",
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)
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entry(
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index = 8,
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label = "C3H9N + CO2-2 <=> C4H9NO2",
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degeneracy = 2.0,
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kinetics = Arrhenius(A=(0.0798156,'cm^3/(mol*s)'), n=3.39053, Ea=(304.609,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.33054, dn = +|- 0.0378939, dEa = +|- 0.195401 kJ/mol"""),
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rank = 4,
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shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""",
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longDesc =
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"""
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Original entry: p010048_0 + p010048_1 <=> r010048
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Calculated by Kevin Spiekermann
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opt, freq: wB97X-D3/def2-TZVP
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sp: CCSD(T)-F12a/cc-pVDZ-F12
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All species include systematic conformer search and 1D rotor scans
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""",
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)
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