Add training reactions

Author: kspieks

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

@@ -662,3 +662,63 @@ C7H10-3
 16    H u0 p0 c0 {7,S}
 17    H u0 p0 c0 {7,S}
 
+C4H6O
+1     O u0 p2 c0 {4,S} {11,S}
+2  *4 C u0 p0 c0 {3,S} {4,D} {7,S}
+3  *5 C u0 p0 c0 {2,S} {5,D} {6,S}
+4  *3 C u0 p0 c0 {1,S} {2,D} {8,S}
+5  *6 C u0 p0 c0 {3,D} {9,S} {10,S}
+6     H u0 p0 c0 {3,S}
+7     H u0 p0 c0 {2,S}
+8     H u0 p0 c0 {4,S}
+9     H u0 p0 c0 {5,S}
+10    H u0 p0 c0 {5,S}
+11    H u0 p0 c0 {1,S}
+
+C6H10O
+1     O u0 p2 c0 {3,S} {17,S}
+2  *1 C u0 p0 c0 {3,S} {4,S} {9,S} {10,S}
+3  *3 C u0 p0 c0 {1,S} {2,S} {6,S} {8,S}
+4  *2 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S}
+5  *6 C u0 p0 c0 {4,S} {7,S} {13,S} {14,S}
+6  *4 C u0 p0 c0 {3,S} {7,D} {16,S}
+7  *5 C u0 p0 c0 {5,S} {6,D} {15,S}
+8     H u0 p0 c0 {3,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 {5,S}
+15    H u0 p0 c0 {7,S}
+16    H u0 p0 c0 {6,S}
+17    H u0 p0 c0 {1,S}
+
+C2H4O
+1 *2 O u0 p2 c0 {3,D}
+2    C u0 p0 c0 {3,S} {4,S} {5,S} {6,S}
+3 *1 C u0 p0 c0 {1,D} {2,S} {7,S}
+4    H u0 p0 c0 {2,S}
+5    H u0 p0 c0 {2,S}
+6    H u0 p0 c0 {2,S}
+7    H u0 p0 c0 {3,S}
+
+C6H10O-2
+1  *2 O u0 p2 c0 {2,S} {4,S}
+2  *1 C u0 p0 c0 {1,S} {3,S} {5,S} {8,S}
+3  *3 C u0 p0 c0 {2,S} {6,S} {9,S} {10,S}
+4  *6 C u0 p0 c0 {1,S} {7,S} {11,S} {12,S}
+5     C u0 p0 c0 {2,S} {13,S} {14,S} {15,S}
+6  *4 C u0 p0 c0 {3,S} {7,D} {17,S}
+7  *5 C u0 p0 c0 {4,S} {6,D} {16,S}
+8     H u0 p0 c0 {2,S}
+9     H u0 p0 c0 {3,S}
+10    H u0 p0 c0 {3,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 {5,S}
+15    H u0 p0 c0 {5,S}
+16    H u0 p0 c0 {7,S}
+17    H u0 p0 c0 {6,S}
+

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

@@ -335,3 +335,54 @@
 """,
 )
 
+entry(
+    index = 19,
+    label = "C4H6 + C2H4 <=> C6H10",
+    degeneracy = 2.0,
+    kinetics = Arrhenius(A=(1.65683,'cm^3/(mol*s)'), n=2.97009, Ea=(92.4235,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.06288, dn = +|- 0.00809226, dEa = +|- 0.0417279 kJ/mol"""),
+    rank = 4,
+    shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""",
+    longDesc = 
+"""
+Original entry: p004630_0 + p004630_1 <=> r004630
+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
+""",
+)
+
+entry(
+    index = 20,
+    label = "C4H6O + C2H4 <=> C6H10O",
+    degeneracy = 2.0,
+    kinetics = Arrhenius(A=(1.036612,'cm^3/(mol*s)'), n=3.00269, Ea=(93.9106,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.04507, dn = +|- 0.00585007, dEa = +|- 0.030166 kJ/mol"""),
+    rank = 4,
+    shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""",
+    longDesc = 
+"""
+Original entry: p004630_0 + p008426_1 <=> r008426
+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
+""",
+)
+
+entry(
+    index = 21,
+    label = "C4H6 + C2H4O <=> C6H10O-2",
+    degeneracy = 2.0,
+    kinetics = Arrhenius(A=(0.0549546,'cm^3/(mol*s)'), n=3.0576, Ea=(111.534,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.15407, dn = +|- 0.0190136, dEa = +|- 0.0980442 kJ/mol"""),
+    rank = 4,
+    shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""",
+    longDesc = 
+"""
+Original entry: r003348 + p004630_1 <=> r009033
+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
+""",
+)
+