diff --git a/input/kinetics/families/H_Abstraction/training/dictionary.txt b/input/kinetics/families/H_Abstraction/training/dictionary.txt index 95a5af6486..52429f796e 100644 --- a/input/kinetics/families/H_Abstraction/training/dictionary.txt +++ b/input/kinetics/families/H_Abstraction/training/dictionary.txt @@ -5974,4 +5974,124 @@ multiplicity 2 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} + +2FFOH_0 +1 O u0 p2 c0 {4,S} {7,S} +2 O u0 p2 c0 {3,S} {13,S} +3 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 *1 C u0 p0 c0 {4,D} {6,S} {11,S} +6 C u0 p0 c0 {5,S} {7,D} {10,S} +7 C u0 p0 c0 {1,S} {6,D} {12,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {6,S} +11 *2 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {2,S} + +P1_rad +multiplicity 2 +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {4,D} {7,S} +4 *1 C u1 p0 c0 {3,D} {5,S} +5 C u0 p0 c0 {4,S} {6,D} {11,S} +6 C u0 p0 c0 {5,D} {7,S} {12,S} +7 O u0 p2 c0 {3,S} {6,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} + +2FFOH_1 +1 O u0 p2 c0 {4,S} {7,S} +2 O u0 p2 c0 {3,S} {13,S} +3 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {6,S} {11,S} +6 *1 C u0 p0 c0 {5,S} {7,D} {10,S} +7 C u0 p0 c0 {1,S} {6,D} {12,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *2 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {2,S} + +P2_rad +multiplicity 2 +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {4,D} {7,S} +4 C u0 p0 c0 {3,D} {5,S} {11,S} +5 *1 C u1 p0 c0 {4,S} {6,D} +6 C u0 p0 c0 {5,D} {7,S} {12,S} +7 O u0 p2 c0 {3,S} {6,S} +8 H u0 p0 c0 {1,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 {6,S} + +2FFOH_2 +1 O u0 p2 c0 {4,S} {7,S} +2 O u0 p2 c0 {3,S} {13,S} +3 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {6,S} {11,S} +6 C u0 p0 c0 {5,S} {7,D} {10,S} +7 *1 C u0 p0 c0 {1,S} {6,D} {12,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {5,S} +12 *2 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {2,S} + +P3_rad +multiplicity 2 +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {4,D} {7,S} +4 C u0 p0 c0 {3,D} {5,S} {11,S} +5 C u0 p0 c0 {4,S} {6,D} {12,S} +6 *1 C u1 p0 c0 {5,D} {7,S} +7 O u0 p2 c0 {3,S} {6,S} +8 H u0 p0 c0 {1,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 {5,S} + +2FFOH_3 +1 O u0 p2 c0 {4,S} {7,S} +2 O u0 p2 c0 {3,S} {13,S} +3 *1 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {6,S} {11,S} +6 C u0 p0 c0 {5,S} {7,D} {10,S} +7 C u0 p0 c0 {1,S} {6,D} {12,S} +8 *2 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {2,S} + +P4_rad +multiplicity 2 +1 O u0 p2 c0 {2,S} {8,S} +2 *1 C u1 p0 c0 {1,S} {3,S} {9,S} +3 C u0 p0 c0 {2,S} {4,D} {7,S} +4 C u0 p0 c0 {3,D} {5,S} {10,S} +5 C u0 p0 c0 {4,S} {6,D} {11,S} +6 C u0 p0 c0 {5,D} {7,S} {12,S} +7 O u0 p2 c0 {3,S} {6,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {6,S} \ No newline at end of file diff --git a/input/kinetics/families/H_Abstraction/training/reactions.py b/input/kinetics/families/H_Abstraction/training/reactions.py index 87dbc7ad31..f396d200c1 100755 --- a/input/kinetics/families/H_Abstraction/training/reactions.py +++ b/input/kinetics/families/H_Abstraction/training/reactions.py @@ -43774,3 +43774,127 @@ """, ) +entry( + index = 3118, + label = "2FFOH_0 + OH <=> P1_rad + H2O_p", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0512361,'cm^3/(mol*s)'), + n = 3.87161, + Ea = (16.6539,'kJ/mol'), + T0 = (1, 'K'), + Tmin=(298,'K'), + Tmax=(2500,'K') + ), + reference = Article( + authors = ["'L. Xing'", "'J. Cui'","'L. Lian'", "'J. Wang'", "'H. Wang'", "'Y. He'", "'S. Wang'", "'X. Wang'","'L. Xu'","'Z. Cheng'"], + title = 'Ab initio kinetics of OH-initiated reactions of 2-furfuryl alcohol', + journal = "'Fuel'", + volume = "'338'", + pages = "'127325'", + year = "'2023'", + url = 'https://www.sciencedirect.com/science/article/pii/S0016236122041497?via%3Dihub', + ), + referenceType = "theory", + rank = 3, + shortDesc = u"""CCSD(T)/CBS//M06-2X/def2-TZVP level""", + longDesc = +u""" +Quantum chemistry calculations at the CCSD(T)/CBS//M06–2X/def2-TZVP level. +Table 3 high pressure limit rates : 2FFOH + OH <=> P1 + H2O +""", +) + +entry( + index = 3119, + label = "2FFOH_1 + OH <=> P2_rad + H2O_p", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.78475,'cm^3/(mol*s)'), + n = 3.62002, + Ea = (21.3331,'kJ/mol'), + T0 = (1, 'K'), + Tmin=(298,'K'), + Tmax=(2500,'K') + ), + reference = Article( + authors = ["'L. Xing'", "'J. Cui'","'L. Lian'", "'J. Wang'", "'H. Wang'", "'Y. He'", "'S. Wang'", "'X. Wang'","'L. Xu'","'Z. Cheng'"], + title = 'Ab initio kinetics of OH-initiated reactions of 2-furfuryl alcohol', + journal = "'Fuel'", + volume = "'338'", + pages = "'127325'", + year = "'2023'", + url = 'https://www.sciencedirect.com/science/article/pii/S0016236122041497?via%3Dihub', + ), + referenceType = "theory", + rank = 3, + shortDesc = u"""CCSD(T)/CBS//M06-2X/def2-TZVP level""", + longDesc = +u""" +Quantum chemistry calculations at the CCSD(T)/CBS//M06–2X/def2-TZVP level. +Table 3 high pressure limit rates : 2FFOH + OH <=> P2 + H2O +""", +) + +entry( + index = 3120, + label = "2FFOH_2 + OH <=> P3_rad + H2O_p", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.74552,'cm^3/(mol*s)'), + n = 3.72969, + Ea = (24.3885,'kJ/mol'), + T0 = (1, 'K'), + Tmin=(298,'K'), + Tmax=(2500,'K') + ), + reference = Article( + authors = ["'L. Xing'", "'J. Cui'","'L. Lian'", "'J. Wang'", "'H. Wang'", "'Y. He'", "'S. Wang'", "'X. Wang'","'L. Xu'","'Z. Cheng'"], + title = 'Ab initio kinetics of OH-initiated reactions of 2-furfuryl alcohol', + journal = "'Fuel'", + volume = "'338'", + pages = "'127325'", + year = "'2023'", + url = 'https://www.sciencedirect.com/science/article/pii/S0016236122041497?via%3Dihub', + ), + referenceType = "theory", + rank = 3, + shortDesc = u"""CCSD(T)/CBS//M06-2X/def2-TZVP level""", + longDesc = +u""" +Quantum chemistry calculations at the CCSD(T)/CBS//M06–2X/def2-TZVP level. +Table 3 high pressure limit rates : 2FFOH + OH <=> P3 + H2O +""", +) + +entry( + index = 3121, + label = "2FFOH_3 + OH <=> P4_rad + H2O_p", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (220.12,'cm^3/(mol*s)'), + n = 2.98141, + Ea = (-9.36757,'kJ/mol'), + T0 = (1, 'K'), + Tmin=(298,'K'), + Tmax=(2500,'K') + ), + reference = Article( + authors = ["'L. Xing'", "'J. Cui'","'L. Lian'", "'J. Wang'", "'H. Wang'", "'Y. He'", "'S. Wang'", "'X. Wang'","'L. Xu'","'Z. Cheng'"], + title = 'Ab initio kinetics of OH-initiated reactions of 2-furfuryl alcohol', + journal = "'Fuel'", + volume = "'338'", + pages = "'127325'", + year = "'2023'", + url = 'https://www.sciencedirect.com/science/article/pii/S0016236122041497?via%3Dihub', + ), + referenceType = "theory", + rank = 3, + shortDesc = u"""CCSD(T)/CBS//M06-2X/def2-TZVP level""", + longDesc = +u""" +Quantum chemistry calculations at the CCSD(T)/CBS//M06–2X/def2-TZVP level. +Table 3 high pressure limit rates : 2FFOH + OH <=> P1 + H2O +""", +) +