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nickvandewielenickvandewiele
committed
add 6 training reactions from Wang et al. (2015)
addition of allyl to ethene, propene (2), 1-butene (2), and 2-butene taken from Table 4 of the paper. computed reaction path degeneracy, was not reported in paper A-factors include reaction path degeneracy, uncertainties for A, Ea added that were reported in paper
1 parent 5a7e510 commit 04508b7

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

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Original file line numberDiff line numberDiff line change
@@ -98,3 +98,213 @@ multiplicity 2
9898
12 H u0 p0 c0 {5,S}
9999
13 H u0 p0 c0 {5,S}
100100

101+
ethene
102+
1 *1 C u0 p0 c0 {2,D} {3,S} {4,S}
103+
2 *2 C u0 p0 c0 {1,D} {5,S} {6,S}
104+
3 H u0 p0 c0 {1,S}
105+
4 H u0 p0 c0 {1,S}
106+
5 H u0 p0 c0 {2,S}
107+
6 H u0 p0 c0 {2,S}
108+
109+
propene_1
110+
1 *2 C u0 p0 c0 {2,D} {3,S} {9,S}
111+
2 *1 C u0 p0 c0 {1,D} {4,S} {5,S}
112+
3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S}
113+
4 H u0 p0 c0 {2,S}
114+
5 H u0 p0 c0 {2,S}
115+
6 H u0 p0 c0 {3,S}
116+
7 H u0 p0 c0 {3,S}
117+
8 H u0 p0 c0 {3,S}
118+
9 H u0 p0 c0 {1,S}
119+
120+
propene_2
121+
1 *1 C u0 p0 c0 {2,D} {3,S} {9,S}
122+
2 *2 C u0 p0 c0 {1,D} {4,S} {5,S}
123+
3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S}
124+
4 H u0 p0 c0 {2,S}
125+
5 H u0 p0 c0 {2,S}
126+
6 H u0 p0 c0 {3,S}
127+
7 H u0 p0 c0 {3,S}
128+
8 H u0 p0 c0 {3,S}
129+
9 H u0 p0 c0 {1,S}
130+
131+
132+
butene1_1
133+
1 *1 C u0 p0 c0 {2,D} {5,S} {6,S}
134+
2 *2 C u0 p0 c0 {1,D} {4,S} {7,S}
135+
3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S}
136+
4 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S}
137+
5 H u0 p0 c0 {1,S}
138+
6 H u0 p0 c0 {1,S}
139+
7 H u0 p0 c0 {2,S}
140+
8 H u0 p0 c0 {3,S}
141+
9 H u0 p0 c0 {3,S}
142+
10 H u0 p0 c0 {3,S}
143+
11 H u0 p0 c0 {4,S}
144+
12 H u0 p0 c0 {4,S}
145+
146+
butene1_2
147+
1 *2 C u0 p0 c0 {2,D} {5,S} {6,S}
148+
2 *1 C u0 p0 c0 {1,D} {4,S} {7,S}
149+
3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S}
150+
4 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S}
151+
5 H u0 p0 c0 {1,S}
152+
6 H u0 p0 c0 {1,S}
153+
7 H u0 p0 c0 {2,S}
154+
8 H u0 p0 c0 {3,S}
155+
9 H u0 p0 c0 {3,S}
156+
10 H u0 p0 c0 {3,S}
157+
11 H u0 p0 c0 {4,S}
158+
12 H u0 p0 c0 {4,S}
159+
160+
butene2
161+
1 *1 C u0 p0 c0 {2,D} {3,S} {11,S}
162+
2 *2 C u0 p0 c0 {1,D} {4,S} {12,S}
163+
3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S}
164+
4 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S}
165+
5 H u0 p0 c0 {3,S}
166+
6 H u0 p0 c0 {3,S}
167+
7 H u0 p0 c0 {3,S}
168+
8 H u0 p0 c0 {4,S}
169+
9 H u0 p0 c0 {4,S}
170+
10 H u0 p0 c0 {4,S}
171+
11 H u0 p0 c0 {1,S}
172+
12 H u0 p0 c0 {2,S}
173+
174+
allyl
175+
multiplicity 2
176+
1 *3 C u1 p0 c0 {2,S} {4,S} {5,S}
177+
2 C u0 p0 c0 {1,S} {3,D} {8,S}
178+
3 C u0 p0 c0 {2,D} {6,S} {7,S}
179+
4 H u0 p0 c0 {1,S}
180+
5 H u0 p0 c0 {1,S}
181+
6 H u0 p0 c0 {3,S}
182+
7 H u0 p0 c0 {3,S}
183+
8 H u0 p0 c0 {2,S}
184+
185+
pent1en5yl
186+
multiplicity 2
187+
1 C u0 p0 c0 {3,D} {6,S} {7,S}
188+
2 *2 C u1 p0 c0 {4,S} {8,S} {9,S}
189+
3 C u0 p0 c0 {1,D} {5,S} {10,S}
190+
4 *1 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S}
191+
5 *3 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S}
192+
6 H u0 p0 c0 {1,S}
193+
7 H u0 p0 c0 {1,S}
194+
8 H u0 p0 c0 {2,S}
195+
9 H u0 p0 c0 {2,S}
196+
10 H u0 p0 c0 {3,S}
197+
11 H u0 p0 c0 {5,S}
198+
12 H u0 p0 c0 {5,S}
199+
13 H u0 p0 c0 {4,S}
200+
14 H u0 p0 c0 {4,S}
201+
202+
hex1en5yl
203+
multiplicity 2
204+
1 C u0 p0 c0 {2,D} {7,S} {8,S}
205+
2 C u0 p0 c0 {1,D} {5,S} {12,S}
206+
3 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S}
207+
4 *2 C u1 p0 c0 {3,S} {6,S} {13,S}
208+
5 *3 C u0 p0 c0 {2,S} {6,S} {16,S} {17,S}
209+
6 *1 C u0 p0 c0 {4,S} {5,S} {14,S} {15,S}
210+
7 H u0 p0 c0 {1,S}
211+
8 H u0 p0 c0 {1,S}
212+
9 H u0 p0 c0 {3,S}
213+
10 H u0 p0 c0 {3,S}
214+
11 H u0 p0 c0 {3,S}
215+
12 H u0 p0 c0 {2,S}
216+
13 H u0 p0 c0 {4,S}
217+
14 H u0 p0 c0 {6,S}
218+
15 H u0 p0 c0 {6,S}
219+
16 H u0 p0 c0 {5,S}
220+
17 H u0 p0 c0 {5,S}
221+
222+
methylpentenyl
223+
multiplicity 2
224+
1 C u0 p0 c0 {4,D} {7,S} {8,S}
225+
2 *2 C u1 p0 c0 {6,S} {10,S} {11,S}
226+
3 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S}
227+
4 C u0 p0 c0 {1,D} {5,S} {9,S}
228+
5 *3 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S}
229+
6 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {15,S}
230+
7 H u0 p0 c0 {1,S}
231+
8 H u0 p0 c0 {1,S}
232+
9 H u0 p0 c0 {4,S}
233+
10 H u0 p0 c0 {2,S}
234+
11 H u0 p0 c0 {2,S}
235+
12 H u0 p0 c0 {3,S}
236+
13 H u0 p0 c0 {3,S}
237+
14 H u0 p0 c0 {3,S}
238+
15 H u0 p0 c0 {6,S}
239+
16 H u0 p0 c0 {5,S}
240+
17 H u0 p0 c0 {5,S}
241+
242+
hept1en5yl
243+
multiplicity 2
244+
1 C u0 p0 c0 {2,D} {8,S} {9,S}
245+
2 C u0 p0 c0 {1,D} {6,S} {10,S}
246+
3 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S}
247+
4 *2 C u1 p0 c0 {5,S} {7,S} {14,S}
248+
5 C u0 p0 c0 {3,S} {4,S} {15,S} {16,S}
249+
6 *3 C u0 p0 c0 {2,S} {7,S} {17,S} {18,S}
250+
7 *1 C u0 p0 c0 {4,S} {6,S} {19,S} {20,S}
251+
8 H u0 p0 c0 {1,S}
252+
9 H u0 p0 c0 {1,S}
253+
10 H u0 p0 c0 {2,S}
254+
11 H u0 p0 c0 {3,S}
255+
12 H u0 p0 c0 {3,S}
256+
13 H u0 p0 c0 {3,S}
257+
14 H u0 p0 c0 {4,S}
258+
15 H u0 p0 c0 {5,S}
259+
16 H u0 p0 c0 {5,S}
260+
17 H u0 p0 c0 {6,S}
261+
18 H u0 p0 c0 {6,S}
262+
19 H u0 p0 c0 {7,S}
263+
20 H u0 p0 c0 {7,S}
264+
265+
C7H13
266+
multiplicity 2
267+
1 C u0 p0 c0 {2,D} {8,S} {9,S}
268+
2 C u0 p0 c0 {1,D} {6,S} {15,S}
269+
3 *2 C u1 p0 c0 {7,S} {10,S} {11,S}
270+
4 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S}
271+
5 C u0 p0 c0 {4,S} {7,S} {18,S} {19,S}
272+
6 *3 C u0 p0 c0 {2,S} {7,S} {16,S} {17,S}
273+
7 *1 C u0 p0 c0 {3,S} {5,S} {6,S} {20,S}
274+
8 H u0 p0 c0 {1,S}
275+
9 H u0 p0 c0 {1,S}
276+
10 H u0 p0 c0 {3,S}
277+
11 H u0 p0 c0 {3,S}
278+
12 H u0 p0 c0 {4,S}
279+
13 H u0 p0 c0 {4,S}
280+
14 H u0 p0 c0 {4,S}
281+
15 H u0 p0 c0 {2,S}
282+
16 H u0 p0 c0 {6,S}
283+
17 H u0 p0 c0 {6,S}
284+
18 H u0 p0 c0 {5,S}
285+
19 H u0 p0 c0 {5,S}
286+
20 H u0 p0 c0 {7,S}
287+
288+
C7H13_2
289+
multiplicity 2
290+
1 C u0 p0 c0 {2,D} {8,S} {9,S}
291+
2 C u0 p0 c0 {1,D} {6,S} {13,S}
292+
3 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S}
293+
4 *2 C u1 p0 c0 {3,S} {7,S} {17,S}
294+
5 C u0 p0 c0 {7,S} {14,S} {15,S} {16,S}
295+
6 *3 C u0 p0 c0 {2,S} {7,S} {18,S} {19,S}
296+
7 *1 C u0 p0 c0 {4,S} {5,S} {6,S} {20,S}
297+
8 H u0 p0 c0 {1,S}
298+
9 H u0 p0 c0 {1,S}
299+
10 H u0 p0 c0 {3,S}
300+
11 H u0 p0 c0 {3,S}
301+
12 H u0 p0 c0 {3,S}
302+
13 H u0 p0 c0 {2,S}
303+
14 H u0 p0 c0 {5,S}
304+
15 H u0 p0 c0 {5,S}
305+
16 H u0 p0 c0 {5,S}
306+
17 H u0 p0 c0 {4,S}
307+
18 H u0 p0 c0 {6,S}
308+
19 H u0 p0 c0 {6,S}
309+
20 H u0 p0 c0 {7,S}
310+

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

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Original file line numberDiff line numberDiff line change
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same initial geometry. It was forced to go back by editing the scan log.
8888
""",
8989
)
90+
91+
92+
entry(
93+
index = 4,
94+
label = "allyl + ethene <=> pent1en5yl",
95+
degeneracy = 4,
96+
kinetics = Arrhenius(
97+
A = (2.70E+03, 'cm^3/(mol*s)', '*|/', 2),
98+
n = 2.700,
99+
Ea = (11.3, 'kcal/mol', '+|-', 1),
100+
T0 = (1, 'K'),
101+
Tmin = (300, 'K'),
102+
Tmax = (2500, 'K'),
103+
),
104+
reference = Article(
105+
authors = ["Wang, K.", "Villano, S.M.", "Dean, A.M."],
106+
title = u'Reactions of allylic radicals that impact molecular weight growth kinetics',
107+
journal = "PCCP",
108+
pages = """6255-6273""",
109+
year = "2015",
110+
url = "http://pubs.rsc.org/en/content/articlepdf/2015/CP/C4CP05308G",
111+
),
112+
longDesc =
113+
u"""
114+
Wang et al. Phys. Chem. Chem. Phys., 2015, 17, 6255--6273
115+
Table 4
116+
CBS-QB3, high-P limit, atomization method for energies, hindered rotors for torsions around single bonds, tunneling with Eckart potentials.
117+
""",
118+
)
119+
120+
entry(
121+
index = 5,
122+
label = "allyl + propene_1 <=> hex1en5yl",
123+
degeneracy = 2,
124+
kinetics = Arrhenius(
125+
A = (1.56E+03, 'cm^3/(mol*s)', '*|/', 2),
126+
n = 2.530,
127+
Ea = (11.0, 'kcal/mol', '+|-', 1),
128+
T0 = (1, 'K'),
129+
Tmin = (300, 'K'),
130+
Tmax = (2500, 'K'),
131+
),
132+
reference = Article(
133+
authors = ["Wang, K.", "Villano, S.M.", "Dean, A.M."],
134+
title = u'Reactions of allylic radicals that impact molecular weight growth kinetics',
135+
journal = "PCCP",
136+
pages = """6255-6273""",
137+
year = "2015",
138+
url = "http://pubs.rsc.org/en/content/articlepdf/2015/CP/C4CP05308G",
139+
),
140+
longDesc =
141+
u"""
142+
Wang et al. Phys. Chem. Chem. Phys., 2015, 17, 6255--6273
143+
Table 4
144+
CBS-QB3, high-P limit, atomization method for energies, hindered rotors for torsions around single bonds, tunneling with Eckart potentials.
145+
""",
146+
)
147+
148+
entry(
149+
index = 6,
150+
label = "allyl + propene_2 <=> methylpentenyl",
151+
degeneracy = 4,
152+
kinetics = Arrhenius(
153+
A = (1.37E+02, 'cm^3/(mol*s)', '*|/', 2),
154+
n = 2.840,
155+
Ea = (12.2, 'kcal/mol', '+|-', 1),
156+
T0 = (1, 'K'),
157+
Tmin = (300, 'K'),
158+
Tmax = (2500, 'K'),
159+
),
160+
reference = Article(
161+
authors = ["Wang, K.", "Villano, S.M.", "Dean, A.M."],
162+
title = u'Reactions of allylic radicals that impact molecular weight growth kinetics',
163+
journal = "PCCP",
164+
pages = """6255-6273""",
165+
year = "2015",
166+
url = "http://pubs.rsc.org/en/content/articlepdf/2015/CP/C4CP05308G",
167+
),
168+
longDesc =
169+
u"""
170+
Wang et al. Phys. Chem. Chem. Phys., 2015, 17, 6255--6273
171+
Table 4
172+
CBS-QB3, high-P limit, atomization method for energies, hindered rotors for torsions around single bonds, tunneling with Eckart potentials.
173+
""",
174+
)
175+
176+
entry(
177+
index = 7,
178+
label = "allyl + butene1_1 <=> hept1en5yl",
179+
degeneracy = 2,
180+
kinetics = Arrhenius(
181+
A = (1.31E+03, 'cm^3/(mol*s)', '*|/', 2),
182+
n = 2.620,
183+
Ea = (10.9, 'kcal/mol', '+|-', 1),
184+
T0 = (1, 'K'),
185+
Tmin = (300, 'K'),
186+
Tmax = (2500, 'K'),
187+
),
188+
reference = Article(
189+
authors = ["Wang, K.", "Villano, S.M.", "Dean, A.M."],
190+
title = u'Reactions of allylic radicals that impact molecular weight growth kinetics',
191+
journal = "PCCP",
192+
pages = """6255-6273""",
193+
year = "2015",
194+
url = "http://pubs.rsc.org/en/content/articlepdf/2015/CP/C4CP05308G",
195+
),
196+
longDesc =
197+
u"""
198+
Wang et al. Phys. Chem. Chem. Phys., 2015, 17, 6255--6273
199+
Table 4
200+
CBS-QB3, high-P limit, atomization method for energies, hindered rotors for torsions around single bonds, tunneling with Eckart potentials.
201+
""",
202+
)
203+
204+
entry(
205+
index = 8,
206+
label = "allyl + butene1_2 <=> C7H13",
207+
degeneracy = 4,
208+
kinetics = Arrhenius(
209+
A = (1.22E+01, 'cm^3/(mol*s)', '*|/', 2),
210+
n = 3.060,
211+
Ea = (11.7, 'kcal/mol', '+|-', 1),
212+
T0 = (1, 'K'),
213+
Tmin = (300, 'K'),
214+
Tmax = (2500, 'K'),
215+
),
216+
reference = Article(
217+
authors = ["Wang, K.", "Villano, S.M.", "Dean, A.M."],
218+
title = u'Reactions of allylic radicals that impact molecular weight growth kinetics',
219+
journal = "PCCP",
220+
pages = """6255-6273""",
221+
year = "2015",
222+
url = "http://pubs.rsc.org/en/content/articlepdf/2015/CP/C4CP05308G",
223+
),
224+
longDesc =
225+
u"""
226+
Wang et al. Phys. Chem. Chem. Phys., 2015, 17, 6255--6273
227+
Table 4
228+
CBS-QB3, high-P limit, atomization method for energies, hindered rotors for torsions around single bonds, tunneling with Eckart potentials.
229+
""",
230+
)
231+
232+
entry(
233+
index = 9,
234+
label = "allyl + butene2 <=> C7H13_2",
235+
degeneracy = 8,
236+
kinetics = Arrhenius(
237+
A = (9.53E+02, 'cm^3/(mol*s)', '*|/', 2),
238+
n = 2.700,
239+
Ea = (11.2, 'kcal/mol', '+|-', 1),
240+
T0 = (1, 'K'),
241+
Tmin = (300, 'K'),
242+
Tmax = (2500, 'K'),
243+
),
244+
reference = Article(
245+
authors = ["Wang, K.", "Villano, S.M.", "Dean, A.M."],
246+
title = u'Reactions of allylic radicals that impact molecular weight growth kinetics',
247+
journal = "PCCP",
248+
pages = """6255-6273""",
249+
year = "2015",
250+
url = "http://pubs.rsc.org/en/content/articlepdf/2015/CP/C4CP05308G",
251+
),
252+
longDesc =
253+
u"""
254+
Wang et al. Phys. Chem. Chem. Phys., 2015, 17, 6255--6273
255+
Table 4
256+
CBS-QB3, high-P limit, atomization method for energies, hindered rotors for torsions around single bonds, tunneling with Eckart potentials.
257+
""",
258+
)

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