Intra_R_Add_Exocyclic: add training reaction

Author: kspieks

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

@@ -15618,7 +15618,6 @@ multiplicity 2
 22    H u0 p0 c0 {8,S}
 23    H u0 p0 c0 {8,S}
 
-
 C8H7-3
 multiplicity 2
 1  *2 C u0 p0 c0 {2,B} {3,B} {7,S}
@@ -15655,3 +15654,45 @@ multiplicity 2
 14    H u0 p0 c0 {8,S}
 15    H u0 p0 c0 {7,S}
 
+C7H11-19
+multiplicity 2
+1  *5 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S}
+2  *7 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S}
+3  *6 C u0 p0 c0 {2,S} {5,D} {12,S}
+4  *2 C u0 p0 c0 {1,S} {6,D} {13,S}
+5  *4 C u0 p0 c0 {3,D} {7,S} {14,S}
+6  *3 C u0 p0 c0 {4,D} {17,S} {18,S}
+7  *1 C u1 p0 c0 {5,S} {15,S} {16,S}
+8     H u0 p0 c0 {2,S}
+9     H u0 p0 c0 {2,S}
+10    H u0 p0 c0 {1,S}
+11    H u0 p0 c0 {1,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 {7,S}
+16    H u0 p0 c0 {7,S}
+17    H u0 p0 c0 {6,S}
+18    H u0 p0 c0 {6,S}
+
+C7H11-20
+multiplicity 2
+1  *2 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S}
+2  *5 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S}
+3  *1 C u0 p0 c0 {1,S} {6,S} {13,S} {14,S}
+4  *7 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S}
+5  *6 C u0 p0 c0 {4,S} {6,D} {15,S}
+6  *4 C u0 p0 c0 {3,S} {5,D} {16,S}
+7  *3 C u1 p0 c0 {1,S} {17,S} {18,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 {3,S}
+14    H u0 p0 c0 {3,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 {7,S}
+

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

@@ -7966,3 +7966,19 @@
 """,
 )
 
+entry(
+    index = 373,
+    label = "C7H11-19 <=> C7H11-20",
+    degeneracy = 1.0,
+    kinetics = Arrhenius(A=(2.5578e+10,'s^-1'), n=0.210583, Ea=(78.2741,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.03863, dn = +|- 0.00502888, dEa = +|- 0.0259315 kJ/mol"""),
+    rank = 4,
+    shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""",
+    longDesc = 
+"""
+Calculated by Kevin Spiekermann
+opt, freq: wB97X-D3/def2-TZVP
+sp: CCSD(T)-F12a/cc-pVDZ-F12
+All species include systematic conformer search and 1D rotor scans
+""",
+)
+