Training reactions from naphthalene_H kinetics library

Author: connie

input/kinetics/families/Intra_R_Add_Exocyclic/training/dictionary.txt

@@ -22,6 +22,50 @@ multiplicity 2
 20    H u0 p0 c0 {10,S}
 21    H u0 p0 c0 {10,S}
 
+C10H9-2
+multiplicity 2
+1  *2 C u0 p0 c0 {2,S} {3,D} {4,S}
+2  *5 C u0 p0 c0 {1,S} {8,D} {11,S}
+3  *3 C u0 p0 c0 {1,D} {5,S} {12,S}
+4     C u0 p0 c0 {1,S} {6,D} {13,S}
+5     C u0 p0 c0 {3,S} {7,D} {15,S}
+6     C u0 p0 c0 {4,D} {7,S} {16,S}
+7     C u0 p0 c0 {5,D} {6,S} {17,S}
+8  *6 C u0 p0 c0 {2,D} {9,S} {14,S}
+9  *4 C u0 p0 c0 {8,S} {10,D} {18,S}
+10 *1 C u1 p0 c0 {9,D} {19,S}
+11    H u0 p0 c0 {2,S}
+12    H u0 p0 c0 {3,S}
+13    H u0 p0 c0 {4,S}
+14    H u0 p0 c0 {8,S}
+15    H u0 p0 c0 {5,S}
+16    H u0 p0 c0 {6,S}
+17    H u0 p0 c0 {7,S}
+18    H u0 p0 c0 {9,S}
+19    H u0 p0 c0 {10,S}
+
+C10H9
+multiplicity 2
+1  *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
+2  *5 C u0 p0 c0 {1,S} {8,D} {11,S}
+3  *3 C u1 p0 c0 {1,S} {6,S} {12,S}
+4     C u0 p0 c0 {1,S} {7,D} {13,S}
+5  *1 C u0 p0 c0 {1,S} {9,D} {14,S}
+6     C u0 p0 c0 {3,S} {10,D} {16,S}
+7     C u0 p0 c0 {4,D} {10,S} {17,S}
+8  *6 C u0 p0 c0 {2,D} {9,S} {15,S}
+9  *4 C u0 p0 c0 {5,D} {8,S} {19,S}
+10    C u0 p0 c0 {6,D} {7,S} {18,S}
+11    H u0 p0 c0 {2,S}
+12    H u0 p0 c0 {3,S}
+13    H u0 p0 c0 {4,S}
+14    H u0 p0 c0 {5,S}
+15    H u0 p0 c0 {8,S}
+16    H u0 p0 c0 {6,S}
+17    H u0 p0 c0 {7,S}
+18    H u0 p0 c0 {10,S}
+19    H u0 p0 c0 {9,S}
+
 C7H9
 multiplicity 2
 1  *4 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S}

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

@@ -76,3 +76,18 @@
 """,
 )
 
+
+
+entry(
+    index = 6,
+    label = "C10H9 <=> C10H9-2",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(1.3e+12, 's^-1'), n=0.45, Ea=(25.6, 'kcal/mol'), T0=(1, 'K')),
+    rank = 3,
+    shortDesc = u"""Training reaction from kinetics library: naphthalene_H""",
+    longDesc = 
+u"""
+Taken from entry: prod2 <=> prod5
+""",
+)
+