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fixed asterix locations
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@NellyMitnik
NellyMitnik committed Sep 27, 2023
1 parent 02d02b2 commit dd02983
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Showing 2 changed files with 92 additions and 47 deletions.
133 changes: 89 additions & 44 deletions input/kinetics/families/R_Addition_MultipleBond/training/dictionary.txt
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Original file line number Diff line number Diff line change
Expand Up @@ -87216,58 +87216,103 @@ multiplicity 2
8 H u0 p0 c0 {1,S}
9 H u0 p0 c0 {2,S}
10 H u0 p0 c0 {2,S}
11 H u0 p0 c0 {3,S}
12 *3 H u0 p0 c0 {4,S}
11 *3 H u0 p0 c0 {3,S}
12 H u0 p0 c0 {4,S}
13 H u0 p0 c0 {5,S}
14 H u0 p0 c0 {6,S}

Furfuryl_2
1 O u0 p2 c0 {2,S} {8,S}
2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S}
3 *2 C u0 p0 c0 {2,S} {4,D} {7,S}
4 *1 C u0 p0 c0 {3,D} {5,S} {11,S}
5 C u0 p0 c0 {4,S} {6,D} {12,S}
6 C u0 p0 c0 {5,D} {7,S} {13,S}
7 O u0 p2 c0 {3,S} {6,S}
8 H u0 p0 c0 {1,S}
9 H u0 p0 c0 {2,S}
10 H u0 p0 c0 {2,S}
11 H u0 p0 c0 {4,S}
12 H u0 p0 c0 {5,S}
13 H u0 p0 c0 {6,S}

C5H7O2_W2
multiplicity 2
1 O u0 p2 c0 {2,S} {8,S}
2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S}
3 C u1 p0 c0 {2,S} {4,S} {7,S}
4 C u0 p0 c0 {3,S} {5,S} {11,S} {12,S}
5 C u0 p0 c0 {4,S} {6,D} {13,S}
6 C u0 p0 c0 {5,D} {7,S} {14,S}
7 O u0 p2 c0 {3,S} {6,S}
8 H u0 p0 c0 {1,S}
9 H u0 p0 c0 {2,S}
10 H u0 p0 c0 {2,S}
11 H u0 p0 c0 {4,S}
12 H u0 p0 c0 {4,S}
13 H u0 p0 c0 {5,S}
14 H u0 p0 c0 {6,S}
1 O u0 p2 c0 {2,S} {8,S}
2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S}
3 *2 C u1 p0 c0 {2,S} {4,S} {7,S}
4 *1 C u0 p0 c0 {3,S} {5,S} {11,S} {12,S}
5 C u0 p0 c0 {4,S} {6,D} {13,S}
6 C u0 p0 c0 {5,D} {7,S} {14,S}
7 O u0 p2 c0 {3,S} {6,S}
8 H u0 p0 c0 {1,S}
9 H u0 p0 c0 {2,S}
10 H u0 p0 c0 {2,S}
11 H u0 p0 c0 {4,S}
12 *3 H u0 p0 c0 {4,S}
13 H u0 p0 c0 {5,S}
14 H u0 p0 c0 {6,S}

Furfuryl_3
1 O u0 p2 c0 {2,S} {8,S}
2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S}
3 C u0 p0 c0 {2,S} {4,D} {7,S}
4 C u0 p0 c0 {3,D} {5,S} {11,S}
5 *1 C u0 p0 c0 {4,S} {6,D} {12,S}
6 *2 C u0 p0 c0 {5,D} {7,S} {13,S}
7 O u0 p2 c0 {3,S} {6,S}
8 H u0 p0 c0 {1,S}
9 H u0 p0 c0 {2,S}
10 H u0 p0 c0 {2,S}
11 H u0 p0 c0 {4,S}
12 H u0 p0 c0 {5,S}
13 H u0 p0 c0 {6,S}

C5H7O2_W3
multiplicity 2
1 O u0 p2 c0 {2,S} {8,S}
2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S}
3 C u0 p0 c0 {2,S} {4,D} {7,S}
4 C u0 p0 c0 {3,D} {5,S} {11,S}
5 C u0 p0 c0 {4,S} {6,S} {12,S} {13,S}
6 C u1 p0 c0 {5,S} {7,S} {14,S}
7 O u0 p2 c0 {3,S} {6,S}
8 H u0 p0 c0 {1,S}
9 H u0 p0 c0 {2,S}
10 H u0 p0 c0 {2,S}
11 H u0 p0 c0 {4,S}
12 H u0 p0 c0 {5,S}
13 H u0 p0 c0 {5,S}
14 H u0 p0 c0 {6,S}
1 O u0 p2 c0 {2,S} {8,S}
2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S}
3 C u0 p0 c0 {2,S} {4,D} {7,S}
4 C u0 p0 c0 {3,D} {5,S} {11,S}
5 *1 C u0 p0 c0 {4,S} {6,S} {12,S} {13,S}
6 *2 C u1 p0 c0 {5,S} {7,S} {14,S}
7 O u0 p2 c0 {3,S} {6,S}
8 H u0 p0 c0 {1,S}
9 H u0 p0 c0 {2,S}
10 H u0 p0 c0 {2,S}
11 H u0 p0 c0 {4,S}
12 H u0 p0 c0 {5,S}
13 *3 H u0 p0 c0 {5,S}
14 H u0 p0 c0 {6,S}

Furfuryl_4
1 O u0 p2 c0 {2,S} {8,S}
2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S}
3 C u0 p0 c0 {2,S} {4,D} {7,S}
4 C u0 p0 c0 {3,D} {5,S} {11,S}
5 *2 C u0 p0 c0 {4,S} {6,D} {12,S}
6 *1 C u0 p0 c0 {5,D} {7,S} {13,S}
7 O u0 p2 c0 {3,S} {6,S}
8 H u0 p0 c0 {1,S}
9 H u0 p0 c0 {2,S}
10 H u0 p0 c0 {2,S}
11 H u0 p0 c0 {4,S}
12 H u0 p0 c0 {5,S}
13 H u0 p0 c0 {6,S}

C5H7O2_W4
multiplicity 2
1 O u0 p2 c0 {2,S} {8,S}
2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S}
3 C u0 p0 c0 {2,S} {4,D} {7,S}
4 C u0 p0 c0 {3,D} {5,S} {11,S}
5 C u1 p0 c0 {4,S} {6,S} {12,S}
6 C u0 p0 c0 {5,S} {7,S} {13,S} {14,S}
7 O u0 p2 c0 {3,S} {6,S}
8 H u0 p0 c0 {1,S}
9 H u0 p0 c0 {2,S}
10 H u0 p0 c0 {2,S}
11 H u0 p0 c0 {4,S}
12 H u0 p0 c0 {5,S}
13 H u0 p0 c0 {6,S}
14 H u0 p0 c0 {6,S}
1 O u0 p2 c0 {2,S} {8,S}
2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S}
3 C u0 p0 c0 {2,S} {4,D} {7,S}
4 C u0 p0 c0 {3,D} {5,S} {11,S}
5 *2 C u1 p0 c0 {4,S} {6,S} {12,S}
6 *1 C u0 p0 c0 {5,S} {7,S} {13,S} {14,S}
7 O u0 p2 c0 {3,S} {6,S}
8 H u0 p0 c0 {1,S}
9 H u0 p0 c0 {2,S}
10 H u0 p0 c0 {2,S}
11 H u0 p0 c0 {4,S}
12 H u0 p0 c0 {5,S}
13 H u0 p0 c0 {6,S}
14 *3 H u0 p0 c0 {6,S}
6 changes: 3 additions & 3 deletions input/kinetics/families/R_Addition_MultipleBond/training/reactions.py
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Original file line number Diff line number Diff line change
Expand Up @@ -59451,7 +59451,7 @@

entry(
index = 2953,
label = "H + Furfuryl_1 <=> C5H7O2_W2",
label = "H + Furfuryl_2 <=> C5H7O2_W2",
degeneracy = 1.0,
kinetics = Arrhenius(
A = (4.13721e+07,'cm^3/(mol*s)'),
Expand Down Expand Up @@ -59483,7 +59483,7 @@

entry(
index = 2954,
label = "H + Furfuryl_1 <=> C5H7O2_W3",
label = "H + Furfuryl_3 <=> C5H7O2_W3",
degeneracy = 1.0,
kinetics = Arrhenius(
A = (2.05957e+07,'cm^3/(mol*s)'),
Expand Down Expand Up @@ -59515,7 +59515,7 @@

entry(
index = 2955,
label = "H + Furfuryl_1 <=> C5H7O2_W4",
label = "H + Furfuryl_4 <=> C5H7O2_W4",
degeneracy = 1.0,
kinetics = Arrhenius(
A = (3.09538e+06,'cm^3/(mol*s)'),
Expand Down

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