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Merge pull request #82 from ReactionMechanismGenerator/Wang_additions
Wang et al (2015) allyl additions to double bonds
2 parents efa658f + f6888f8 commit 2ae78b5

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‎input/kinetics/families/R_Addition_MultipleBond/rules.py‎

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@@ -40873,4 +40873,104 @@
4087340873
"""
4087440874
AGV BMK/cbsb7 with 1dHR
4087540875
"""
40876+
)
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entry(
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index = 3133,
40880+
label = "Cds-HH_Cds-HH;CsJ-CdHH",
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kinetics = Arrhenius(
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A = (6.75E+02, 'cm^3/(mol*s)', '*|/', 2),
40883+
n = 2.700,
40884+
Ea = (11.3, 'kcal/mol', '+|-', 1),
40885+
T0 = (1, 'K'),
40886+
Tmin = (300, 'K'),
40887+
Tmax = (2500, 'K'),
40888+
),
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rank = 5,
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shortDesc = u"""Wang CBS-QB3""",
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longDesc =
40892+
"""
40893+
Wang et al. Phys. Chem. Chem. Phys., 2015, 17, 6255--6273
40894+
40895+
Table 4
40896+
allyl + ethene <=> pent-1-en-5-yl
40897+
40898+
CBS-QB3, high-P limit, atomization method for energies, hindered rotors for torsions
40899+
around single bonds, tunneling with Eckart potentials.
40900+
"""
40901+
)
40902+
40903+
entry(
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index = 3134,
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label = "Cds-HH_Cds-CsH;CsJ-CdHH",
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kinetics = Arrhenius(
40907+
A = (7.80E+02, 'cm^3/(mol*s)', '*|/', 2),
40908+
n = 2.530,
40909+
Ea = (11.0, 'kcal/mol', '+|-', 1),
40910+
T0 = (1, 'K'),
40911+
Tmin = (300, 'K'),
40912+
Tmax = (2500, 'K'),
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),
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rank = 5,
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shortDesc = u"""Wang CBS-QB3""",
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longDesc =
40917+
"""
40918+
Wang et al. Phys. Chem. Chem. Phys., 2015, 17, 6255--6273
40919+
40920+
Table 4
40921+
allyl + propene = hex-1-en-5-yl
40922+
40923+
CBS-QB3, high-P limit, atomization method for energies, hindered rotors for torsions
40924+
around single bonds, tunneling with Eckart potentials.
40925+
"""
40926+
)
40927+
40928+
entry(
40929+
index = 3135,
40930+
label = "Cds-CsH_Cds-HH;CsJ-CdHH",
40931+
kinetics = Arrhenius(
40932+
A = (3.43E+01, 'cm^3/(mol*s)', '*|/', 2),
40933+
n = 2.840,
40934+
Ea = (12.2, 'kcal/mol', '+|-', 1),
40935+
T0 = (1, 'K'),
40936+
Tmin = (300, 'K'),
40937+
Tmax = (2500, 'K'),
40938+
),
40939+
rank = 5,
40940+
shortDesc = u"""Wang CBS-QB3""",
40941+
longDesc =
40942+
"""
40943+
Wang et al. Phys. Chem. Chem. Phys., 2015, 17, 6255--6273
40944+
40945+
Table 4
40946+
allyl + propene = 4-methylpent-1-en-5-yl
40947+
40948+
CBS-QB3, high-P limit, atomization method for energies, hindered rotors for torsions
40949+
around single bonds, tunneling with Eckart potentials.
40950+
"""
40951+
)
40952+
40953+
entry(
40954+
index = 3136,
40955+
label = "Cds-CsH_Cds-CsH;CsJ-CdHH",
40956+
kinetics = Arrhenius(
40957+
A = (1.19E+02, 'cm^3/(mol*s)', '*|/', 2),
40958+
n = 2.700,
40959+
Ea = (11.2, 'kcal/mol', '+|-', 1),
40960+
T0 = (1, 'K'),
40961+
Tmin = (300, 'K'),
40962+
Tmax = (2500, 'K'),
40963+
),
40964+
rank = 5,
40965+
shortDesc = u"""Wang CBS-QB3""",
40966+
longDesc =
40967+
"""
40968+
Wang et al. Phys. Chem. Chem. Phys., 2015, 17, 6255--6273
40969+
40970+
Table 4
40971+
allyl + 2-butene = 4-methylhex-1-en-5-yl
40972+
40973+
CBS-QB3, high-P limit, atomization method for energies, hindered rotors for torsions
40974+
around single bonds, tunneling with Eckart potentials.
40975+
"""
4087640976
)

‎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+

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