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enochdconnie
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add two training reactions to intra_H migration family
I have quite a few more, but wanted to start with just two reactions to be sure i'm doing this correctly.
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input/kinetics/families/intra_H_migration/training/dictionary.txt

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@@ -20,3 +20,67 @@ multiplicity 2
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7 H u0 p0 c0 {2,S}
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8 *3 H u0 p0 c0 {4,S}
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S1C4
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multiplicity 2
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1 *2 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S}
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2 *5 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S}
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3 *6 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S}
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4 *4 C u0 p0 c0 {3,S} {5,D} {6,S}
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5 O u0 p2 c0 {4,D}
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6 *1 O u1 p2 c0 {4,S}
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7 *3 H u0 p0 c0 {1,S}
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8 H u0 p0 c0 {1,S}
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9 H u0 p0 c0 {1,S}
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10 H u0 p0 c0 {2,S}
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11 H u0 p0 c0 {2,S}
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12 H u0 p0 c0 {3,S}
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13 H u0 p0 c0 {3,S}
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S1C4b
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multiplicity 2
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1 *1 C u1 p0 c0 {2,S} {7,S} {8,S}
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2 *4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S}
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3 *6 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S}
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4 *5 C u0 p0 c0 {3,S} {5,D} {6,S}
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5 O u0 p2 c0 {4,D}
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6 *2 O u0 p2 c0 {4,S} {13,S}
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7 H u0 p0 c0 {1,S}
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8 H u0 p0 c0 {1,S}
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9 H u0 p0 c0 {2,S}
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10 H u0 p0 c0 {2,S}
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11 H u0 p0 c0 {3,S}
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12 H u0 p0 c0 {3,S}
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13 *3 H u0 p0 c0 {6,S}
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S2C4
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multiplicity 2
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1 *2 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S}
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2 *5 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S}
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3 *6 C u0 p0 c0 {2,S} {4,D} {5,S}
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4 O u0 p2 c0 {3,D}
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5 *4 C u0 p0 c0 {3,S} {6,S} {12,S} {13,S}
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6 *1 O u1 p2 c0 {5,S}
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7 H u0 p0 c0 {1,S}
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8 H u0 p0 c0 {1,S}
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9 *3 H u0 p0 c0 {1,S}
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10 H u0 p0 c0 {2,S}
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11 H u0 p0 c0 {2,S}
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12 H u0 p0 c0 {5,S}
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13 H u0 p0 c0 {5,S}
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S2C4b
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multiplicity 2
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1 *1 C u1 p0 c0 {2,S} {7,S} {8,S}
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2 *4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S}
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3 *6 C u0 p0 c0 {2,S} {4,D} {5,S}
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4 O u0 p2 c0 {3,D}
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5 *5 C u0 p0 c0 {3,S} {6,S} {11,S} {12,S}
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6 *2 O u0 p2 c0 {5,S} {13,S}
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7 H u0 p0 c0 {1,S}
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8 H u0 p0 c0 {1,S}
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9 H u0 p0 c0 {2,S}
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10 H u0 p0 c0 {2,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 *3 H u0 p0 c0 {6,S}

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

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@@ -35,3 +35,58 @@
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""",
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)
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entry(
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index = 2,
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label = "S1C4 <=> S1C4b",
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degeneracy = 3,
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kinetics = Arrhenius(
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A = (1.775e+09, 's^-1', '*|/', 3.0),
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n = 0.686,
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Ea = (6.774, 'kcal/mol'),
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T0 = (1, 'K'),
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),
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reference = Article(
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authors = ["E. E. Dames", "W. H. Green"],
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title = u'THE EFFECT OF ALCOHOL AND CARBONYL FUNCTIONAL GROUPS ON THE COMPETITION BETWEEN UNIMOLECULAR DECOMPOSITION AND ISOMERIZATION IN C 1 -C 5 ALKOXY RADICALS',
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journal = "Intl. J. Chem. Kin.",
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volume = "???",
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pages = """???-???""",
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year = "2015",
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),
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referenceType = "theory",
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shortDesc = u"""TST calculations at M08SO/MG3S level""",
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longDesc =
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u"""
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Quantum chemistry calculations at the M08SO/MG3S level
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using Qchem. High-pressure-limit rate coefficient computed
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using Cantherm with 1D hindered rotor treatment.
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""",
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)
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entry(
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index = 3,
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label = "S2C4 <=> S2C4b",
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degeneracy = 3,
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kinetics = Arrhenius(
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A = (1.540e+04, 's^-1', '*|/', 3.0),
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n = 2.338,
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Ea = (7.127, 'kcal/mol'),
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T0 = (1, 'K'),
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),
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reference = Article(
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authors = ["E. E. Dames", "W. H. Green"],
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title = u'THE EFFECT OF ALCOHOL AND CARBONYL FUNCTIONAL GROUPS ON THE COMPETITION BETWEEN UNIMOLECULAR DECOMPOSITION AND ISOMERIZATION IN C 1 -C 5 ALKOXY RADICALS',
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journal = "Intl. J. Chem. Kin.",
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volume = "???",
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pages = """???-???""",
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year = "2015",
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),
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referenceType = "theory",
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shortDesc = u"""TST calculations at M08SO/MG3S level""",
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longDesc =
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u"""
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Quantum chemistry calculations at the M08SO/MG3S level
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using Qchem. High-pressure-limit rate coefficient computed
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using Cantherm with 1D hindered rotor treatment.
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""",
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)

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