diff --git a/input/kinetics/families/R_Addition_MultipleBond/rules.py b/input/kinetics/families/R_Addition_MultipleBond/rules.py index b90d79009f..422d4d41e4 100644 --- a/input/kinetics/families/R_Addition_MultipleBond/rules.py +++ b/input/kinetics/families/R_Addition_MultipleBond/rules.py @@ -40873,4 +40873,104 @@ """ AGV BMK/cbsb7 with 1dHR """ +) + +entry( + index = 3133, + label = "Cds-HH_Cds-HH;CsJ-CdHH", + kinetics = Arrhenius( + A = (6.75E+02, 'cm^3/(mol*s)', '*|/', 2), + n = 2.700, + Ea = (11.3, 'kcal/mol', '+|-', 1), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 5, + shortDesc = u"""Wang CBS-QB3""", + longDesc = + """ + Wang et al. Phys. Chem. Chem. Phys., 2015, 17, 6255--6273 + + Table 4 + allyl + ethene <=> pent-1-en-5-yl + + CBS-QB3, high-P limit, atomization method for energies, hindered rotors for torsions + around single bonds, tunneling with Eckart potentials. + """ +) + +entry( + index = 3134, + label = "Cds-HH_Cds-CsH;CsJ-CdHH", + kinetics = Arrhenius( + A = (7.80E+02, 'cm^3/(mol*s)', '*|/', 2), + n = 2.530, + Ea = (11.0, 'kcal/mol', '+|-', 1), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 5, + shortDesc = u"""Wang CBS-QB3""", + longDesc = + """ + Wang et al. Phys. Chem. Chem. Phys., 2015, 17, 6255--6273 + + Table 4 + allyl + propene = hex-1-en-5-yl + + CBS-QB3, high-P limit, atomization method for energies, hindered rotors for torsions + around single bonds, tunneling with Eckart potentials. + """ +) + +entry( + index = 3135, + label = "Cds-CsH_Cds-HH;CsJ-CdHH", + kinetics = Arrhenius( + A = (3.43E+01, 'cm^3/(mol*s)', '*|/', 2), + n = 2.840, + Ea = (12.2, 'kcal/mol', '+|-', 1), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 5, + shortDesc = u"""Wang CBS-QB3""", + longDesc = + """ + Wang et al. Phys. Chem. Chem. Phys., 2015, 17, 6255--6273 + + Table 4 + allyl + propene = 4-methylpent-1-en-5-yl + + CBS-QB3, high-P limit, atomization method for energies, hindered rotors for torsions + around single bonds, tunneling with Eckart potentials. + """ +) + +entry( + index = 3136, + label = "Cds-CsH_Cds-CsH;CsJ-CdHH", + kinetics = Arrhenius( + A = (1.19E+02, 'cm^3/(mol*s)', '*|/', 2), + n = 2.700, + Ea = (11.2, 'kcal/mol', '+|-', 1), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 5, + shortDesc = u"""Wang CBS-QB3""", + longDesc = + """ + Wang et al. Phys. Chem. Chem. Phys., 2015, 17, 6255--6273 + + Table 4 + allyl + 2-butene = 4-methylhex-1-en-5-yl + + CBS-QB3, high-P limit, atomization method for energies, hindered rotors for torsions + around single bonds, tunneling with Eckart potentials. + """ ) \ No newline at end of file diff --git a/input/kinetics/families/R_Addition_MultipleBond/training/dictionary.txt b/input/kinetics/families/R_Addition_MultipleBond/training/dictionary.txt index f91c5f5238..37ecbe11e5 100644 --- a/input/kinetics/families/R_Addition_MultipleBond/training/dictionary.txt +++ b/input/kinetics/families/R_Addition_MultipleBond/training/dictionary.txt @@ -98,3 +98,213 @@ multiplicity 2 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} +ethene +1 *1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +propene_1 +1 *2 C u0 p0 c0 {2,D} {3,S} {9,S} +2 *1 C u0 p0 c0 {1,D} {4,S} {5,S} +3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} + +propene_2 +1 *1 C u0 p0 c0 {2,D} {3,S} {9,S} +2 *2 C u0 p0 c0 {1,D} {4,S} {5,S} +3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} + + +butene1_1 +1 *1 C u0 p0 c0 {2,D} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,D} {4,S} {7,S} +3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,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} + +butene1_2 +1 *2 C u0 p0 c0 {2,D} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,D} {4,S} {7,S} +3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,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} + +butene2 +1 *1 C u0 p0 c0 {2,D} {3,S} {11,S} +2 *2 C u0 p0 c0 {1,D} {4,S} {12,S} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} + +allyl +multiplicity 2 +1 *3 C u1 p0 c0 {2,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,D} {8,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} + +pent1en5yl +multiplicity 2 +1 C u0 p0 c0 {3,D} {6,S} {7,S} +2 *2 C u1 p0 c0 {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,D} {5,S} {10,S} +4 *1 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} +5 *3 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} + +hex1en5yl +multiplicity 2 +1 C u0 p0 c0 {2,D} {7,S} {8,S} +2 C u0 p0 c0 {1,D} {5,S} {12,S} +3 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +4 *2 C u1 p0 c0 {3,S} {6,S} {13,S} +5 *3 C u0 p0 c0 {2,S} {6,S} {16,S} {17,S} +6 *1 C u0 p0 c0 {4,S} {5,S} {14,S} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} + +methylpentenyl +multiplicity 2 +1 C u0 p0 c0 {4,D} {7,S} {8,S} +2 *2 C u1 p0 c0 {6,S} {10,S} {11,S} +3 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,D} {5,S} {9,S} +5 *3 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} +6 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} + +hept1en5yl +multiplicity 2 +1 C u0 p0 c0 {2,D} {8,S} {9,S} +2 C u0 p0 c0 {1,D} {6,S} {10,S} +3 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +4 *2 C u1 p0 c0 {5,S} {7,S} {14,S} +5 C u0 p0 c0 {3,S} {4,S} {15,S} {16,S} +6 *3 C u0 p0 c0 {2,S} {7,S} {17,S} {18,S} +7 *1 C u0 p0 c0 {4,S} {6,S} {19,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +C7H13 +multiplicity 2 +1 C u0 p0 c0 {2,D} {8,S} {9,S} +2 C u0 p0 c0 {1,D} {6,S} {15,S} +3 *2 C u1 p0 c0 {7,S} {10,S} {11,S} +4 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {4,S} {7,S} {18,S} {19,S} +6 *3 C u0 p0 c0 {2,S} {7,S} {16,S} {17,S} +7 *1 C u0 p0 c0 {3,S} {5,S} {6,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {7,S} + +C7H13_2 +multiplicity 2 +1 C u0 p0 c0 {2,D} {8,S} {9,S} +2 C u0 p0 c0 {1,D} {6,S} {13,S} +3 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +4 *2 C u1 p0 c0 {3,S} {7,S} {17,S} +5 C u0 p0 c0 {7,S} {14,S} {15,S} {16,S} +6 *3 C u0 p0 c0 {2,S} {7,S} {18,S} {19,S} +7 *1 C u0 p0 c0 {4,S} {5,S} {6,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} + diff --git a/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py b/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py index b5b4f0e3d7..9971b3f190 100644 --- a/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py +++ b/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py @@ -87,3 +87,172 @@ same initial geometry. It was forced to go back by editing the scan log. """, ) + + +entry( + index = 4, + label = "allyl + ethene <=> pent1en5yl", + degeneracy = 4, + kinetics = Arrhenius( + A = (2.70E+03, 'cm^3/(mol*s)', '*|/', 2), + n = 2.700, + Ea = (11.3, 'kcal/mol', '+|-', 1), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + reference = Article( + authors = ["Wang, K.", "Villano, S.M.", "Dean, A.M."], + title = u'Reactions of allylic radicals that impact molecular weight growth kinetics', + journal = "PCCP", + pages = """6255-6273""", + year = "2015", + url = "http://pubs.rsc.org/en/content/articlepdf/2015/CP/C4CP05308G", + ), + longDesc = +u""" +Wang et al. Phys. Chem. Chem. Phys., 2015, 17, 6255--6273 +Table 4 +CBS-QB3, high-P limit, atomization method for energies, hindered rotors for torsions around single bonds, tunneling with Eckart potentials. +""", +) + +entry( + index = 5, + label = "allyl + propene_1 <=> hex1en5yl", + degeneracy = 2, + kinetics = Arrhenius( + A = (1.56E+03, 'cm^3/(mol*s)', '*|/', 2), + n = 2.530, + Ea = (11.0, 'kcal/mol', '+|-', 1), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + reference = Article( + authors = ["Wang, K.", "Villano, S.M.", "Dean, A.M."], + title = u'Reactions of allylic radicals that impact molecular weight growth kinetics', + journal = "PCCP", + pages = """6255-6273""", + year = "2015", + url = "http://pubs.rsc.org/en/content/articlepdf/2015/CP/C4CP05308G", + ), + longDesc = +u""" +Wang et al. Phys. Chem. Chem. Phys., 2015, 17, 6255--6273 +Table 4 +CBS-QB3, high-P limit, atomization method for energies, hindered rotors for torsions around single bonds, tunneling with Eckart potentials. +""", +) + +entry( + index = 6, + label = "allyl + propene_2 <=> methylpentenyl", + degeneracy = 4, + kinetics = Arrhenius( + A = (1.37E+02, 'cm^3/(mol*s)', '*|/', 2), + n = 2.840, + Ea = (12.2, 'kcal/mol', '+|-', 1), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + reference = Article( + authors = ["Wang, K.", "Villano, S.M.", "Dean, A.M."], + title = u'Reactions of allylic radicals that impact molecular weight growth kinetics', + journal = "PCCP", + pages = """6255-6273""", + year = "2015", + url = "http://pubs.rsc.org/en/content/articlepdf/2015/CP/C4CP05308G", + ), + longDesc = +u""" +Wang et al. Phys. Chem. Chem. Phys., 2015, 17, 6255--6273 +Table 4 +CBS-QB3, high-P limit, atomization method for energies, hindered rotors for torsions around single bonds, tunneling with Eckart potentials. +""", +) + +entry( + index = 7, + label = "allyl + butene1_1 <=> hept1en5yl", + degeneracy = 2, + kinetics = Arrhenius( + A = (1.31E+03, 'cm^3/(mol*s)', '*|/', 2), + n = 2.620, + Ea = (10.9, 'kcal/mol', '+|-', 1), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + reference = Article( + authors = ["Wang, K.", "Villano, S.M.", "Dean, A.M."], + title = u'Reactions of allylic radicals that impact molecular weight growth kinetics', + journal = "PCCP", + pages = """6255-6273""", + year = "2015", + url = "http://pubs.rsc.org/en/content/articlepdf/2015/CP/C4CP05308G", + ), + longDesc = +u""" +Wang et al. Phys. Chem. Chem. Phys., 2015, 17, 6255--6273 +Table 4 +CBS-QB3, high-P limit, atomization method for energies, hindered rotors for torsions around single bonds, tunneling with Eckart potentials. +""", +) + +entry( + index = 8, + label = "allyl + butene1_2 <=> C7H13", + degeneracy = 4, + kinetics = Arrhenius( + A = (1.22E+01, 'cm^3/(mol*s)', '*|/', 2), + n = 3.060, + Ea = (11.7, 'kcal/mol', '+|-', 1), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + reference = Article( + authors = ["Wang, K.", "Villano, S.M.", "Dean, A.M."], + title = u'Reactions of allylic radicals that impact molecular weight growth kinetics', + journal = "PCCP", + pages = """6255-6273""", + year = "2015", + url = "http://pubs.rsc.org/en/content/articlepdf/2015/CP/C4CP05308G", + ), + longDesc = +u""" +Wang et al. Phys. Chem. Chem. Phys., 2015, 17, 6255--6273 +Table 4 +CBS-QB3, high-P limit, atomization method for energies, hindered rotors for torsions around single bonds, tunneling with Eckart potentials. +""", +) + +entry( + index = 9, + label = "allyl + butene2 <=> C7H13_2", + degeneracy = 8, + kinetics = Arrhenius( + A = (9.53E+02, 'cm^3/(mol*s)', '*|/', 2), + n = 2.700, + Ea = (11.2, 'kcal/mol', '+|-', 1), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + reference = Article( + authors = ["Wang, K.", "Villano, S.M.", "Dean, A.M."], + title = u'Reactions of allylic radicals that impact molecular weight growth kinetics', + journal = "PCCP", + pages = """6255-6273""", + year = "2015", + url = "http://pubs.rsc.org/en/content/articlepdf/2015/CP/C4CP05308G", + ), + longDesc = +u""" +Wang et al. Phys. Chem. Chem. Phys., 2015, 17, 6255--6273 +Table 4 +CBS-QB3, high-P limit, atomization method for energies, hindered rotors for torsions around single bonds, tunneling with Eckart potentials. +""", +) \ No newline at end of file