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Training reactions from C10H11 kinetics library
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Lines changed: 1819 additions & 222 deletions

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

Lines changed: 64 additions & 26 deletions
Original file line numberDiff line numberDiff line change
@@ -1,21 +1,21 @@
1-
C7H9-4
2-
multiplicity 2
3-
1 C u0 p0 c0 {3,S} {7,S} {9,S} {10,S}
4-
2 *2 C u0 p0 c0 {4,S} {5,S} {8,S} {11,S}
5-
3 *5 C u0 p0 c0 {1,S} {4,D} {6,S}
6-
4 *1 C u0 p0 c0 {2,S} {3,D} {12,S}
7-
5 *3 C u0 p0 c0 {2,S} {6,D} {13,S}
8-
6 *4 C u0 p0 c0 {3,S} {5,D} {14,S}
9-
7 C u1 p0 c0 {1,S} {15,S} {16,S}
10-
8 *6 H u0 p0 c0 {2,S}
11-
9 H u0 p0 c0 {1,S}
12-
10 H u0 p0 c0 {1,S}
13-
11 H u0 p0 c0 {2,S}
1+
C9H8-2
2+
1 *2 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S}
3+
2 *1 C u0 p0 c0 {1,S} {3,D} {5,S}
4+
3 *5 C u0 p0 c0 {2,D} {6,S} {7,S}
5+
4 *3 C u0 p0 c0 {1,S} {6,D} {12,S}
6+
5 C u0 p0 c0 {2,S} {8,D} {13,S}
7+
6 *4 C u0 p0 c0 {3,S} {4,D} {14,S}
8+
7 C u0 p0 c0 {3,S} {9,D} {15,S}
9+
8 C u0 p0 c0 {5,D} {9,S} {17,S}
10+
9 C u0 p0 c0 {7,D} {8,S} {16,S}
11+
10 *6 H u0 p0 c0 {1,S}
12+
11 H u0 p0 c0 {1,S}
1413
12 H u0 p0 c0 {4,S}
1514
13 H u0 p0 c0 {5,S}
1615
14 H u0 p0 c0 {6,S}
1716
15 H u0 p0 c0 {7,S}
18-
16 H u0 p0 c0 {7,S}
17+
16 H u0 p0 c0 {9,S}
18+
17 H u0 p0 c0 {8,S}
1919

2020
C7H9
2121
multiplicity 2
@@ -36,25 +36,44 @@ multiplicity 2
3636
15 H u0 p0 c0 {7,S}
3737
16 H u0 p0 c0 {7,S}
3838

39-
C7H9-2
39+
C7H9-4
4040
multiplicity 2
41-
1 *2 C u0 p0 c0 {3,S} {4,S} {8,S} {11,S}
42-
2 C u0 p0 c0 {3,S} {7,S} {9,S} {10,S}
43-
3 *1 C u0 p0 c0 {1,S} {2,S} {5,D}
44-
4 *3 C u0 p0 c0 {1,S} {6,D} {12,S}
45-
5 *5 C u0 p0 c0 {3,D} {6,S} {13,S}
46-
6 *4 C u0 p0 c0 {4,D} {5,S} {14,S}
47-
7 C u1 p0 c0 {2,S} {15,S} {16,S}
48-
8 *6 H u0 p0 c0 {1,S}
49-
9 H u0 p0 c0 {2,S}
50-
10 H u0 p0 c0 {2,S}
51-
11 H u0 p0 c0 {1,S}
41+
1 C u0 p0 c0 {3,S} {7,S} {9,S} {10,S}
42+
2 *2 C u0 p0 c0 {4,S} {5,S} {8,S} {11,S}
43+
3 *5 C u0 p0 c0 {1,S} {4,D} {6,S}
44+
4 *1 C u0 p0 c0 {2,S} {3,D} {12,S}
45+
5 *3 C u0 p0 c0 {2,S} {6,D} {13,S}
46+
6 *4 C u0 p0 c0 {3,S} {5,D} {14,S}
47+
7 C u1 p0 c0 {1,S} {15,S} {16,S}
48+
8 *6 H u0 p0 c0 {2,S}
49+
9 H u0 p0 c0 {1,S}
50+
10 H u0 p0 c0 {1,S}
51+
11 H u0 p0 c0 {2,S}
5252
12 H u0 p0 c0 {4,S}
5353
13 H u0 p0 c0 {5,S}
5454
14 H u0 p0 c0 {6,S}
5555
15 H u0 p0 c0 {7,S}
5656
16 H u0 p0 c0 {7,S}
5757

58+
C9H8
59+
1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S}
60+
2 *5 C u0 p0 c0 {1,S} {5,D} {6,S}
61+
3 *2 C u0 p0 c0 {1,S} {7,D} {11,S}
62+
4 C u0 p0 c0 {1,S} {8,D} {12,S}
63+
5 *4 C u0 p0 c0 {2,D} {7,S} {13,S}
64+
6 C u0 p0 c0 {2,S} {9,D} {15,S}
65+
7 *3 C u0 p0 c0 {3,D} {5,S} {14,S}
66+
8 C u0 p0 c0 {4,D} {9,S} {17,S}
67+
9 C u0 p0 c0 {6,D} {8,S} {16,S}
68+
10 *6 H u0 p0 c0 {1,S}
69+
11 H u0 p0 c0 {3,S}
70+
12 H u0 p0 c0 {4,S}
71+
13 H u0 p0 c0 {5,S}
72+
14 H u0 p0 c0 {7,S}
73+
15 H u0 p0 c0 {6,S}
74+
16 H u0 p0 c0 {9,S}
75+
17 H u0 p0 c0 {8,S}
76+
5877
C7H9-3
5978
multiplicity 2
6079
1 *1 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S}
@@ -74,3 +93,22 @@ multiplicity 2
7493
15 H u0 p0 c0 {7,S}
7594
16 H u0 p0 c0 {7,S}
7695

96+
C7H9-2
97+
multiplicity 2
98+
1 *2 C u0 p0 c0 {3,S} {4,S} {8,S} {11,S}
99+
2 C u0 p0 c0 {3,S} {7,S} {9,S} {10,S}
100+
3 *1 C u0 p0 c0 {1,S} {2,S} {5,D}
101+
4 *3 C u0 p0 c0 {1,S} {6,D} {12,S}
102+
5 *5 C u0 p0 c0 {3,D} {6,S} {13,S}
103+
6 *4 C u0 p0 c0 {4,D} {5,S} {14,S}
104+
7 C u1 p0 c0 {2,S} {15,S} {16,S}
105+
8 *6 H u0 p0 c0 {1,S}
106+
9 H u0 p0 c0 {2,S}
107+
10 H u0 p0 c0 {2,S}
108+
11 H u0 p0 c0 {1,S}
109+
12 H u0 p0 c0 {4,S}
110+
13 H u0 p0 c0 {5,S}
111+
14 H u0 p0 c0 {6,S}
112+
15 H u0 p0 c0 {7,S}
113+
16 H u0 p0 c0 {7,S}
114+

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

Lines changed: 15 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -35,3 +35,18 @@
3535
""",
3636
)
3737

38+
39+
40+
entry(
41+
index = 3,
42+
label = "C9H8 <=> C9H8-2",
43+
degeneracy = 1,
44+
kinetics = Arrhenius(A=(5.2e+09, 's^-1'), n=0.96, Ea=(6.8, 'kcal/mol'), T0=(1, 'K')),
45+
rank = 3,
46+
shortDesc = u"""Training reaction from kinetics library: C10H11""",
47+
longDesc =
48+
u"""
49+
Taken from entry: pdt22 <=> INDENE
50+
""",
51+
)
52+

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

Lines changed: 160 additions & 16 deletions
Original file line numberDiff line numberDiff line change
@@ -1,21 +1,26 @@
1-
C7H9-4
1+
C10H11
22
multiplicity 2
3-
1 *4 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S}
4-
2 C u0 p0 c0 {4,S} {5,S} {10,S} {11,S}
5-
3 *2 C u0 p0 c0 {1,S} {6,S} {7,D}
6-
4 *1 C u1 p0 c0 {1,S} {2,S} {12,S}
7-
5 C u0 p0 c0 {2,S} {6,D} {13,S}
8-
6 C u0 p0 c0 {3,S} {5,D} {14,S}
9-
7 *3 C u0 p0 c0 {3,D} {15,S} {16,S}
10-
8 H u0 p0 c0 {1,S}
11-
9 H u0 p0 c0 {1,S}
12-
10 H u0 p0 c0 {2,S}
13-
11 H u0 p0 c0 {2,S}
14-
12 H u0 p0 c0 {4,S}
15-
13 H u0 p0 c0 {5,S}
16-
14 H u0 p0 c0 {6,S}
3+
1 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S}
4+
2 *5 C u0 p0 c0 {1,S} {4,S} {5,D}
5+
3 C u0 p0 c0 {1,S} {6,D} {13,S}
6+
4 *2 C u0 p0 c0 {2,S} {7,D} {14,S}
7+
5 *7 C u0 p0 c0 {2,D} {8,S} {16,S}
8+
6 C u0 p0 c0 {3,D} {7,S} {17,S}
9+
7 *3 C u0 p0 c0 {4,D} {6,S} {15,S}
10+
8 *6 C u0 p0 c0 {5,S} {9,D} {18,S}
11+
9 *4 C u0 p0 c0 {8,D} {10,S} {19,S}
12+
10 *1 C u1 p0 c0 {9,S} {20,S} {21,S}
13+
11 H u0 p0 c0 {1,S}
14+
12 H u0 p0 c0 {1,S}
15+
13 H u0 p0 c0 {3,S}
16+
14 H u0 p0 c0 {4,S}
1717
15 H u0 p0 c0 {7,S}
18-
16 H u0 p0 c0 {7,S}
18+
16 H u0 p0 c0 {5,S}
19+
17 H u0 p0 c0 {6,S}
20+
18 H u0 p0 c0 {8,S}
21+
19 H u0 p0 c0 {9,S}
22+
20 H u0 p0 c0 {10,S}
23+
21 H u0 p0 c0 {10,S}
1924

2025
C7H9
2126
multiplicity 2
@@ -36,6 +41,25 @@ multiplicity 2
3641
15 H u0 p0 c0 {7,S}
3742
16 H u0 p0 c0 {7,S}
3843

44+
C7H9-4
45+
multiplicity 2
46+
1 *4 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S}
47+
2 C u0 p0 c0 {4,S} {5,S} {10,S} {11,S}
48+
3 *2 C u0 p0 c0 {1,S} {6,S} {7,D}
49+
4 *1 C u1 p0 c0 {1,S} {2,S} {12,S}
50+
5 C u0 p0 c0 {2,S} {6,D} {13,S}
51+
6 C u0 p0 c0 {3,S} {5,D} {14,S}
52+
7 *3 C u0 p0 c0 {3,D} {15,S} {16,S}
53+
8 H u0 p0 c0 {1,S}
54+
9 H u0 p0 c0 {1,S}
55+
10 H u0 p0 c0 {2,S}
56+
11 H u0 p0 c0 {2,S}
57+
12 H u0 p0 c0 {4,S}
58+
13 H u0 p0 c0 {5,S}
59+
14 H u0 p0 c0 {6,S}
60+
15 H u0 p0 c0 {7,S}
61+
16 H u0 p0 c0 {7,S}
62+
3963
C7H9-2
4064
multiplicity 2
4165
1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S}
@@ -74,3 +98,123 @@ multiplicity 2
7498
15 H u0 p0 c0 {7,S}
7599
16 H u0 p0 c0 {7,S}
76100

101+
C10H11-3
102+
multiplicity 2
103+
1 *5 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S}
104+
2 *2 C u0 p0 c0 {1,S} {5,D} {12,S}
105+
3 C u0 p0 c0 {1,S} {6,D} {13,S}
106+
4 *8 C u0 p0 c0 {1,S} {7,D} {14,S}
107+
5 *3 C u0 p0 c0 {2,D} {6,S} {15,S}
108+
6 C u0 p0 c0 {3,D} {5,S} {16,S}
109+
7 *7 C u0 p0 c0 {4,D} {8,S} {17,S}
110+
8 *6 C u0 p0 c0 {7,S} {9,D} {18,S}
111+
9 *4 C u0 p0 c0 {8,D} {10,S} {19,S}
112+
10 *1 C u1 p0 c0 {9,S} {20,S} {21,S}
113+
11 H u0 p0 c0 {1,S}
114+
12 H u0 p0 c0 {2,S}
115+
13 H u0 p0 c0 {3,S}
116+
14 H u0 p0 c0 {4,S}
117+
15 H u0 p0 c0 {5,S}
118+
16 H u0 p0 c0 {6,S}
119+
17 H u0 p0 c0 {7,S}
120+
18 H u0 p0 c0 {8,S}
121+
19 H u0 p0 c0 {9,S}
122+
20 H u0 p0 c0 {10,S}
123+
21 H u0 p0 c0 {10,S}
124+
125+
C10H11-2
126+
multiplicity 2
127+
1 *2 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S}
128+
2 *1 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S}
129+
3 C u0 p0 c0 {4,S} {7,S} {14,S} {15,S}
130+
4 *5 C u0 p0 c0 {1,S} {3,S} {8,D}
131+
5 *3 C u1 p0 c0 {1,S} {9,S} {17,S}
132+
6 *4 C u0 p0 c0 {2,S} {10,D} {18,S}
133+
7 C u0 p0 c0 {3,S} {9,D} {16,S}
134+
8 *7 C u0 p0 c0 {4,D} {10,S} {19,S}
135+
9 C u0 p0 c0 {5,S} {7,D} {20,S}
136+
10 *6 C u0 p0 c0 {6,D} {8,S} {21,S}
137+
11 H u0 p0 c0 {1,S}
138+
12 H u0 p0 c0 {2,S}
139+
13 H u0 p0 c0 {2,S}
140+
14 H u0 p0 c0 {3,S}
141+
15 H u0 p0 c0 {3,S}
142+
16 H u0 p0 c0 {7,S}
143+
17 H u0 p0 c0 {5,S}
144+
18 H u0 p0 c0 {6,S}
145+
19 H u0 p0 c0 {8,S}
146+
20 H u0 p0 c0 {9,S}
147+
21 H u0 p0 c0 {10,S}
148+
149+
C10H11-5
150+
multiplicity 2
151+
1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S}
152+
2 *5 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S}
153+
3 *1 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S}
154+
4 *3 C u1 p0 c0 {1,S} {7,S} {8,S}
155+
5 *6 C u0 p0 c0 {2,S} {6,D} {16,S}
156+
6 *4 C u0 p0 c0 {3,S} {5,D} {17,S}
157+
7 C u0 p0 c0 {4,S} {10,D} {18,S}
158+
8 C u0 p0 c0 {4,S} {9,D} {19,S}
159+
9 C u0 p0 c0 {8,D} {10,S} {20,S}
160+
10 C u0 p0 c0 {7,D} {9,S} {21,S}
161+
11 H u0 p0 c0 {1,S}
162+
12 H u0 p0 c0 {2,S}
163+
13 H u0 p0 c0 {2,S}
164+
14 H u0 p0 c0 {3,S}
165+
15 H u0 p0 c0 {3,S}
166+
16 H u0 p0 c0 {5,S}
167+
17 H u0 p0 c0 {6,S}
168+
18 H u0 p0 c0 {7,S}
169+
19 H u0 p0 c0 {8,S}
170+
20 H u0 p0 c0 {9,S}
171+
21 H u0 p0 c0 {10,S}
172+
173+
C10H11-4
174+
multiplicity 2
175+
1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S}
176+
2 *5 C u0 p0 c0 {1,S} {5,S} {6,S} {12,S}
177+
3 *1 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S}
178+
4 *3 C u1 p0 c0 {1,S} {8,S} {17,S}
179+
5 C u0 p0 c0 {2,S} {8,D} {15,S}
180+
6 *8 C u0 p0 c0 {2,S} {9,D} {16,S}
181+
7 *4 C u0 p0 c0 {3,S} {10,D} {18,S}
182+
8 C u0 p0 c0 {4,S} {5,D} {19,S}
183+
9 *7 C u0 p0 c0 {6,D} {10,S} {20,S}
184+
10 *6 C u0 p0 c0 {7,D} {9,S} {21,S}
185+
11 H u0 p0 c0 {1,S}
186+
12 H u0 p0 c0 {2,S}
187+
13 H u0 p0 c0 {3,S}
188+
14 H u0 p0 c0 {3,S}
189+
15 H u0 p0 c0 {5,S}
190+
16 H u0 p0 c0 {6,S}
191+
17 H u0 p0 c0 {4,S}
192+
18 H u0 p0 c0 {7,S}
193+
19 H u0 p0 c0 {8,S}
194+
20 H u0 p0 c0 {9,S}
195+
21 H u0 p0 c0 {10,S}
196+
197+
C10H11-6
198+
multiplicity 2
199+
1 *5 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S}
200+
2 *3 C u0 p0 c0 {3,D} {5,S} {6,S}
201+
3 *2 C u0 p0 c0 {1,S} {2,D} {13,S}
202+
4 *6 C u0 p0 c0 {1,S} {9,D} {14,S}
203+
5 C u0 p0 c0 {2,S} {8,D} {16,S}
204+
6 C u0 p0 c0 {2,S} {7,D} {17,S}
205+
7 C u0 p0 c0 {6,D} {8,S} {18,S}
206+
8 C u0 p0 c0 {5,D} {7,S} {19,S}
207+
9 *4 C u0 p0 c0 {4,D} {10,S} {15,S}
208+
10 *1 C u1 p0 c0 {9,S} {20,S} {21,S}
209+
11 H u0 p0 c0 {1,S}
210+
12 H u0 p0 c0 {1,S}
211+
13 H u0 p0 c0 {3,S}
212+
14 H u0 p0 c0 {4,S}
213+
15 H u0 p0 c0 {9,S}
214+
16 H u0 p0 c0 {5,S}
215+
17 H u0 p0 c0 {6,S}
216+
18 H u0 p0 c0 {7,S}
217+
19 H u0 p0 c0 {8,S}
218+
20 H u0 p0 c0 {10,S}
219+
21 H u0 p0 c0 {10,S}
220+

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

Lines changed: 41 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -35,3 +35,44 @@
3535
""",
3636
)
3737

38+
39+
40+
entry(
41+
index = 3,
42+
label = "C10H11 <=> C10H11-2",
43+
degeneracy = 1,
44+
kinetics = Arrhenius(A=(6.69e+11, 's^-1'), n=0.22, Ea=(40, 'kcal/mol'), T0=(1, 'K')),
45+
rank = 3,
46+
shortDesc = u"""Training reaction from kinetics library: C10H11""",
47+
longDesc =
48+
u"""
49+
Taken from entry: pdt18 <=> pdt19
50+
""",
51+
)
52+
53+
entry(
54+
index = 4,
55+
label = "C10H11-3 <=> C10H11-4",
56+
degeneracy = 1,
57+
kinetics = Arrhenius(A=(1.19e+11, 's^-1'), n=0.08, Ea=(16.7, 'kcal/mol'), T0=(1, 'K')),
58+
rank = 3,
59+
shortDesc = u"""Training reaction from kinetics library: C10H11""",
60+
longDesc =
61+
u"""
62+
Taken from entry: pdt14 <=> pdt23
63+
""",
64+
)
65+
66+
entry(
67+
index = 5,
68+
label = "C10H11-5 <=> C10H11-6",
69+
degeneracy = 1,
70+
kinetics = Arrhenius(A=(2.02e+11, 's^-1'), n=0.79, Ea=(35.3, 'kcal/mol'), T0=(1, 'K')),
71+
rank = 3,
72+
shortDesc = u"""Training reaction from kinetics library: C10H11""",
73+
longDesc =
74+
u"""
75+
Taken from entry: pdt55 <=> pdt58
76+
""",
77+
)
78+

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