diff --git a/input/thermo/groups/polycyclic.py b/input/thermo/groups/polycyclic.py index d95f918827..aa05e69a21 100644 --- a/input/thermo/groups/polycyclic.py +++ b/input/thermo/groups/polycyclic.py @@ -2978,7 +2978,7 @@ entry( index = 0, label = "s2_4_4_ene", - group = "OR{s2_4_4_ene_1, s2_4_4_ene_m}", + group = "OR{s2_4_4_ene_1, s2_4_4_ene_2, s2_4_4_ene_m}", thermo = None, shortDesc = u"""""", longDesc = @@ -8669,7 +8669,7 @@ entry( index = 0, label = "s2_4_4_diene", - group = "OR{s2_4_4_diene_1_m}", + group = "OR{s2_4_4_diene_1_3, s2_4_4_diene_1_4, s2_4_4_diene_1_m, s2_4_4_diene_2_5}", thermo = None, shortDesc = u"""""", longDesc = @@ -9321,6 +9321,477 @@ """, ) +entry( + index = 219, + label = "s3_5_5_triene", + group = +""" +1 * R!H u0 p0 c0 {2,S} {5,D} +2 R!H u0 p0 c0 {1,S} {6,D} +3 R!H u0 p0 c0 {4,D} {6,S} +4 R!H u0 p0 c0 {3,D} {5,S} +5 R!H u0 p0 c0 {1,D} {4,S} {7,S} +6 R!H u0 p0 c0 {2,D} {3,S} {7,S} +7 R!H u0 p0 c0 {5,S} {6,S} +""", + thermo = ThermoData( + Tdata = ([300, 400, 500, 600, 800, 1000, 1500],'K'), + Cpdata = ([-7.643, -8.911, -8.948, -8.325, -6.710, -5.427, -4.153],'cal/(mol*K)'), + H298 = (103.170,'kcal/mol'), + S298 = (67.392,'cal/(mol*K)'), + ), + shortDesc = u"""Fitted from CBS-QB3 calculation""", + longDesc = +u"""" +Fitted from CBS-QB3 calculation for C12=CC=C(C1)C=C2. Mengjie Liu 10/14/18. +Symmetry correction removed from calculated entropy using RMG estimated +symmetry number of 4 to give correct GAV entropy estimate. +""", +) + +entry( + index = 220, + label = "s2_s2_s3_6_6_6_ben_triene", + group = +""" +1 R!H u0 p0 c0 {2,B} {3,B} {5,S} +2 R!H u0 p0 c0 {1,B} {6,B} {11,S} +3 R!H u0 p0 c0 {1,B} {8,S} {9,B} +4 R!H u0 p0 c0 {5,D} {7,S} {10,S} +5 R!H u0 p0 c0 {1,S} {4,D} +6 R!H u0 p0 c0 {2,B} {12,B} +7 R!H u0 p0 c0 {4,S} {8,D} +8 R!H u0 p0 c0 {3,S} {7,D} +9 R!H u0 p0 c0 {3,B} {12,B} +10 R!H u0 p0 c0 {4,S} {11,D} +11 R!H u0 p0 c0 {2,S} {10,D} +12 * R!H u0 p0 c0 {6,B} {9,B} +""", + thermo = ThermoData( + Tdata = ([300, 400, 500, 600, 800, 1000, 1500],'K'), + Cpdata = ([-7.245, -7.052, -6.442, -5.661, -4.296, -3.190, -3.003],'cal/(mol*K)'), + H298 = (105.475,'kcal/mol'), + S298 = (58.725,'cal/(mol*K)'), + ), + shortDesc = u"""Fitted from CBS-QB3 calculation""", + longDesc = +u"""" +Fitted from CBS-QB3 calculation for C1=CC2=C3C=C(C=CC3=C1)C=C2. Mengjie Liu 10/14/19. +""", +) + +entry( + index = 221, + label = "s2_s2_s2_6_5_5_ben_diene1", + group = +""" +1 R!H u0 p0 c0 {2,S} {5,S} {6,S} +2 * R!H u0 p0 c0 {1,S} {3,B} {4,B} +3 R!H u0 p0 c0 {2,B} {8,S} {9,B} +4 R!H u0 p0 c0 {2,B} {7,S} {10,B} +5 R!H u0 p0 c0 {1,S} {7,D} +6 R!H u0 p0 c0 {1,S} {8,D} +7 R!H u0 p0 c0 {4,S} {5,D} +8 R!H u0 p0 c0 {3,S} {6,D} +9 R!H u0 p0 c0 {3,B} {11,B} +10 R!H u0 p0 c0 {4,B} {11,B} +11 R!H u0 p0 c0 {9,B} {10,B} +""", + thermo = ThermoData( + Tdata = ([300, 400, 500, 600, 800, 1000, 1500],'K'), + Cpdata = ([-7.094, -6.439, -6.029, -5.410, -4.401, -3.268, -1.804],'cal/(mol*K)'), + H298 = (31.613,'kcal/mol'), + S298 = (54.952,'cal/(mol*K)'), + ), + shortDesc = u"""Fitted from CBS-QB3 calculation""", + longDesc = +u"""" +Fitted from CBS-QB3 calculation for C1=CC2=C3C(=C1)C=CC3C=C2. Mengjie Liu 10/14/19. +""", +) + +entry( + index = 222, + label = "s2_s2_s2_6_5_5_ben_diene2", + group = +""" +1 R!H u0 p0 c0 {2,S} {6,S} +2 R!H u0 p0 c0 {1,S} {3,B} {7,B} +3 * R!H u0 p0 c0 {2,B} {4,S} {5,B} +4 R!H u0 p0 c0 {3,S} {6,D} {10,S} +5 R!H u0 p0 c0 {3,B} {8,B} {9,S} +6 R!H u0 p0 c0 {1,S} {4,D} +7 R!H u0 p0 c0 {2,B} {11,B} +8 R!H u0 p0 c0 {5,B} {11,B} +9 R!H u0 p0 c0 {5,S} {10,D} +10 R!H u0 p0 c0 {4,S} {9,D} +11 R!H u0 p0 c0 {7,B} {8,B} +""", + thermo = ThermoData( + Tdata = ([300, 400, 500, 600, 800, 1000, 1500],'K'), + Cpdata = ([-7.726, -7.742, -7.568, -7.171, -6.048, -4.988, -3.887],'cal/(mol*K)'), + H298 = (27.606,'kcal/mol'), + S298 = (67.124,'cal/(mol*K)'), + ), + shortDesc = u"""Fitted from CBS-QB3 calculation""", + longDesc = +u"""" +Fitted from CBS-QB3 calculation for C1=CC2=C3C(=C1)C=CC3=CC2. Mengjie Liu 10/14/19. +""", +) + +entry( + index = 223, + label = "s2_4_4_ene_2", + group = +""" +1 R!H u0 p0 c0 {2,S} {4,S} {5,S} +2 R!H u0 p0 c0 {1,S} {3,S} +3 * R!H u0 p0 c0 {2,S} {5,S} +4 R!H u0 p0 c0 {1,S} {6,S} +5 R!H u0 p0 c0 {1,S} {3,S} {6,D} +6 R!H u0 p0 c0 {4,S} {5,D} +""", + thermo = ThermoData( + Tdata = ([300, 400, 500, 600, 800, 1000, 1500],'K'), + Cpdata = ([-5.463, -5.577, -5.448, -4.796, -4.053, -3.693, -2.850],'cal/(mol*K)'), + H298 = (80.045,'kcal/mol'), + S298 = (60.555,'cal/(mol*K)'), + ), + shortDesc = u"""Fitted from CBS-QB3 calculation""", + longDesc = +u"""" +Fitted from CBS-QB3 calculation for C1CC2CCC=12. Mengjie Liu 10/14/19. +""", +) + +entry( + index = 224, + label = "s2_4_4_diene_1_3", + group = +""" +1 R!H u0 p0 c0 {2,S} {3,S} {5,S} +2 R!H u0 p0 c0 {1,S} {4,S} +3 R!H u0 p0 c0 {1,S} {4,D} {6,S} +4 * R!H u0 p0 c0 {2,S} {3,D} +5 R!H u0 p0 c0 {1,S} {6,D} +6 R!H u0 p0 c0 {3,S} {5,D} +""", + thermo = ThermoData( + Tdata = ([300, 400, 500, 600, 800, 1000, 1500],'K'), + Cpdata = ([-6.387, -6.461, -6.218, -5.581, -4.592, -4.193, -3.443],'cal/(mol*K)'), + H298 = (96.567,'kcal/mol'), + S298 = (67.309,'cal/(mol*K)'), + ), + shortDesc = u"""Fitted from CBS-QB3 calculation""", + longDesc = +u"""" +Fitted from CBS-QB3 calculation for C1=CC2CC=C12. Mengjie Liu 10/14/19. +""", +) + +entry( + index = 225, + label = "s2_4_4_diene_1_4", + group = +""" +1 R!H u0 p0 c0 {2,S} {4,S} {5,S} +2 R!H u0 p0 c0 {1,S} {3,S} {6,S} +3 * R!H u0 p0 c0 {2,S} {4,D} +4 R!H u0 p0 c0 {1,S} {3,D} +5 R!H u0 p0 c0 {1,S} {6,D} +6 R!H u0 p0 c0 {2,S} {5,D} +""", + thermo = ThermoData( + Tdata = ([300, 400, 500, 600, 800, 1000, 1500],'K'), + Cpdata = ([-6.490, -5.314, -4.653, -4.048, -3.323, -3.248, -2.934],'cal/(mol*K)'), + H298 = (65.133,'kcal/mol'), + S298 = (65.027,'cal/(mol*K)'), + ), + shortDesc = u"""Fitted from CBS-QB3 calculation""", + longDesc = +u"""" +Fitted from CBS-QB3 calculation for C1=CC2C=CC12. Mengjie Liu 10/14/19. +Symmetry correction removed from calculated entropy using RMG estimated +symmetry number of 4 to give correct GAV entropy estimate. +""", +) + +entry( + index = 226, + label = "s2_4_4_diene_2_5", + group = +""" +1 R!H u0 p0 c0 {3,S} {5,S} +2 * R!H u0 p0 c0 {4,S} {6,S} +3 R!H u0 p0 c0 {1,S} {4,S} {6,D} +4 R!H u0 p0 c0 {2,S} {3,S} {5,D} +5 R!H u0 p0 c0 {1,S} {4,D} +6 R!H u0 p0 c0 {2,S} {3,D} +""", + thermo = ThermoData( + Tdata = ([300, 400, 500, 600, 800, 1000, 1500],'K'), + Cpdata = ([-4.942, -6.178, -6.329, -5.779, -4.891, -4.528, -3.455],'cal/(mol*K)'), + H298 = (106.085,'kcal/mol'), + S298 = (65.391,'cal/(mol*K)'), + ), + shortDesc = u"""Fitted from CBS-QB3 calculation""", + longDesc = +u"""" +Fitted from CBS-QB3 calculation for C1CC2=CCC=12. Mengjie Liu 10/14/19. +Symmetry correction removed from calculated entropy using RMG estimated +symmetry number of 2 to give correct GAV entropy estimate. +""", +) + +entry( + index = 227, + label = "s2_4_4_triene", + group = "OR{s2_4_4_triene_1_4_m}", + thermo = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 228, + label = "s2_4_4_triene_1_4_m", + group = +""" +1 R!H u0 p0 c0 {2,D} {4,S} {5,S} +2 R!H u0 p0 c0 {1,D} {3,S} {6,S} +3 * R!H u0 p0 c0 {2,S} {4,D} +4 R!H u0 p0 c0 {1,S} {3,D} +5 R!H u0 p0 c0 {1,S} {6,D} +6 R!H u0 p0 c0 {2,S} {5,D} +""", + thermo = ThermoData( + Tdata = ([300, 400, 500, 600, 800, 1000, 1500],'K'), + Cpdata = ([-1.380, -3.176, -4.085, -4.386, -4.685, -4.712, -5.913],'cal/(mol*K)'), + H298 = (118.453,'kcal/mol'), + S298 = (76.077,'cal/(mol*K)'), + ), + shortDesc = u"""Fitted from CBS-QB3 calculation""", + longDesc = +u"""" +Fitted from CBS-QB3 calculation for C1=CC2C=CC=21. Mengjie Liu 10/14/19. +Symmetry correction removed from calculated entropy using RMG estimated +symmetry number of 4 to give correct GAV entropy estimate. +""", +) + +entry( + index = 229, + label = "s4_6_6_barrelene", + group = +""" +1 * R!H u0 p0 c0 {3,S} {5,S} {8,S} +2 R!H u0 p0 c0 {4,S} {6,S} {7,S} +3 R!H u0 p0 c0 {1,S} {4,D} +4 R!H u0 p0 c0 {2,S} {3,D} +5 R!H u0 p0 c0 {1,S} {6,D} +6 R!H u0 p0 c0 {2,S} {5,D} +7 R!H u0 p0 c0 {2,S} {8,D} +8 R!H u0 p0 c0 {1,S} {7,D} +""", + thermo = ThermoData( + Tdata = ([300, 400, 500, 600, 800, 1000, 1500],'K'), + Cpdata = ([-6.525, -4.619, -3.437, -2.596, -1.814, -1.708, -1.904],'cal/(mol*K)'), + H298 = (19.066,'kcal/mol'), + S298 = (49.625,'cal/(mol*K)'), + ), + shortDesc = u"""Fitted from CBS-QB3 calculation""", + longDesc = +u"""" +Fitted from CBS-QB3 calculation for C1(C=C2)C=CC2C=C1. Mengjie Liu 10/14/19. +Symmetry correction removed from calculated entropy using RMG estimated +symmetry number of 4 to give correct GAV entropy estimate. +""", +) + +entry( + index = 230, + label = "s2_s2_s3_6_6_5_ben_ene", + group = +""" +1 R!H u0 p0 c0 {2,S} {4,S} +2 R!H u0 p0 c0 {1,S} {5,S} +3 R!H u0 p0 c0 {4,S} {6,S} +4 * R!H u0 p0 c0 {1,S} {3,S} {8,D} +5 R!H u0 p0 c0 {2,S} {7,B} {9,B} +6 R!H u0 p0 c0 {3,S} {7,B} {10,B} +7 R!H u0 p0 c0 {5,B} {6,B} {8,S} +8 R!H u0 p0 c0 {4,D} {7,S} +9 R!H u0 p0 c0 {5,B} {11,B} +10 R!H u0 p0 c0 {6,B} {11,B} +11 R!H u0 p0 c0 {9,B} {10,B} +""", + thermo = ThermoData( + Tdata = ([300, 400, 500, 600, 800, 1000, 1500],'K'), + Cpdata = ([-6.450, -5.745, -5.424, -5.174, -4.423, -3.607, -2.536],'cal/(mol*K)'), + H298 = (132.105,'kcal/mol'), + S298 = (58.708,'cal/(mol*K)'), + ), + shortDesc = u"""Fitted from CBS-QB3 calculation""", + longDesc = +u"""" +Fitted from CBS-QB3 calculation for C1=CC2=C3C=C(CC2)CC3=C1. Mengjie Liu 10/22/19. +""", +) + +entry( + index = 231, + label = "s2_s2_s3_6_6_5_diene_diene", + group = +""" +1 R!H u0 p0 c0 {4,S} {6,S} {7,S} +2 R!H u0 p0 c0 {4,S} {5,S} +3 * R!H u0 p0 c0 {5,S} {8,S} +4 R!H u0 p0 c0 {1,S} {2,S} {9,D} +5 R!H u0 p0 c0 {2,S} {3,S} {7,D} +6 R!H u0 p0 c0 {1,S} {8,D} {10,S} +7 R!H u0 p0 c0 {1,S} {5,D} +8 R!H u0 p0 c0 {3,S} {6,D} +9 R!H u0 p0 c0 {4,D} {11,S} +10 R!H u0 p0 c0 {6,S} {11,D} +11 R!H u0 p0 c0 {9,S} {10,D} +""", + thermo = ThermoData( + Tdata = ([300, 400, 500, 600, 800, 1000, 1500],'K'), + Cpdata = ([-11.166, -12.168, -11.642, -10.223, -7.567, -5.820, -4.412],'cal/(mol*K)'), + H298 = (117.332,'kcal/mol'), + S298 = (83.403,'cal/(mol*K)'), + ), + shortDesc = u"""Fitted from CBS-QB3 calculation""", + longDesc = +u"""" +Fitted from CBS-QB3 calculation for C1=CC2=CCC3=CC2C(=C1)C3. Mengjie Liu 10/22/19. +""", +) + +entry( + index = 232, + label = "s2_s2_s2_6_5_5_diene_ene_ene1", + group = +""" +1 * R!H u0 p0 c0 {2,S} {3,S} {4,S} +2 R!H u0 p0 c0 {1,S} {5,S} {7,S} +3 R!H u0 p0 c0 {1,S} {6,S} {8,S} +4 R!H u0 p0 c0 {1,S} {9,S} {10,D} +5 R!H u0 p0 c0 {2,S} {6,D} +6 R!H u0 p0 c0 {3,S} {5,D} +7 R!H u0 p0 c0 {2,S} {11,D} +8 R!H u0 p0 c0 {3,S} {9,D} +9 R!H u0 p0 c0 {4,S} {8,D} +10 R!H u0 p0 c0 {4,D} {11,S} +11 R!H u0 p0 c0 {7,D} {10,S} +""", + thermo = ThermoData( + Tdata = ([300, 400, 500, 600, 800, 1000, 1500],'K'), + Cpdata = ([-13.880, -13.484, -12.673, -11.404, -8.898, -6.838, -4.917],'cal/(mol*K)'), + H298 = (15.048,'kcal/mol'), + S298 = (90.457,'cal/(mol*K)'), + ), + shortDesc = u"""Fitted from CBS-QB3 calculation""", + longDesc = +u"""" +Fitted from CBS-QB3 calculation for C1=CC2C=CC3C=CC(=C1)C23. Mengjie Liu 10/22/19. +""", +) + +entry( + index = 233, + label = "s2_s2_s2_6_5_5_diene_ene_ene2", + group = +""" +1 R!H u0 p0 c0 {2,S} {3,S} {7,S} +2 * R!H u0 p0 c0 {1,S} {4,S} {5,S} +3 R!H u0 p0 c0 {1,S} {6,S} +4 R!H u0 p0 c0 {2,S} {6,D} {9,S} +5 R!H u0 p0 c0 {2,S} {8,S} {10,D} +6 R!H u0 p0 c0 {3,S} {4,D} +7 R!H u0 p0 c0 {1,S} {8,D} +8 R!H u0 p0 c0 {5,S} {7,D} +9 R!H u0 p0 c0 {4,S} {11,D} +10 R!H u0 p0 c0 {5,D} {11,S} +11 R!H u0 p0 c0 {9,D} {10,S} +""", + thermo = ThermoData( + Tdata = ([300, 400, 500, 600, 800, 1000, 1500],'K'), + Cpdata = ([-14.117, -14.900, -14.467, -13.113, -10.292, -7.892, -5.481],'cal/(mol*K)'), + H298 = (20.095,'kcal/mol'), + S298 = (90.893,'cal/(mol*K)'), + ), + shortDesc = u"""Fitted from CBS-QB3 calculation""", + longDesc = +u"""" +Fitted from CBS-QB3 calculation for C1=CC2=CCC3C=CC(=C1)C23. Mengjie Liu 10/22/19. +""", +) + +entry( + index = 234, + label = "s2_s2_6_6_3_ben_ene", + group = +""" +1 R!H u0 p0 c0 {2,S} {3,S} {4,S} +2 R!H u0 p0 c0 {1,S} {4,S} +3 R!H u0 p0 c0 {1,S} {5,S} +4 * R!H u0 p0 c0 {1,S} {2,S} {7,D} +5 R!H u0 p0 c0 {3,S} {6,B} {8,B} +6 R!H u0 p0 c0 {5,B} {7,S} {9,B} +7 R!H u0 p0 c0 {4,D} {6,S} +8 R!H u0 p0 c0 {5,B} {11,B} +9 R!H u0 p0 c0 {6,B} {10,B} +10 R!H u0 p0 c0 {9,B} {11,B} +11 R!H u0 p0 c0 {8,B} {10,B} +""", + thermo = ThermoData( + Tdata = ([300, 400, 500, 600, 800, 1000, 1500],'K'), + Cpdata = ([-6.078, -6.636, -6.774, -6.170, -4.869, -3.677, -2.520],'cal/(mol*K)'), + H298 = (49.858,'kcal/mol'), + S298 = (57.209,'cal/(mol*K)'), + ), + shortDesc = u"""Fitted from CBS-QB3 calculation""", + longDesc = +u"""" +Fitted from CBS-QB3 calculation for C1=CC2=C(C=C1)CC1CC1=C2. Mengjie Liu 10/22/19. +""", +) + +entry( + index = 235, + label = "s2_s2_s4_6_6_6_5ene", + group = +""" +1 R!H u0 p0 c0 {2,S} {3,S} {5,S} +2 R!H u0 p0 c0 {1,S} {6,D} {8,S} +3 R!H u0 p0 c0 {1,S} {7,S} {9,D} +4 * R!H u0 p0 c0 {6,S} {7,D} {10,S} +5 R!H u0 p0 c0 {1,S} {10,D} +6 R!H u0 p0 c0 {2,D} {4,S} +7 R!H u0 p0 c0 {3,S} {4,D} +8 R!H u0 p0 c0 {2,S} {11,D} +9 R!H u0 p0 c0 {3,D} {11,S} +10 R!H u0 p0 c0 {4,S} {5,D} +11 R!H u0 p0 c0 {8,D} {9,S} +""", + thermo = ThermoData( + Tdata = ([300, 400, 500, 600, 800, 1000, 1500],'K'), + Cpdata = ([-11.327, -11.768, -11.530, -10.808, -8.938, -7.248, -6.477],'cal/(mol*K)'), + H298 = (118.078,'kcal/mol'), + S298 = (93.217,'cal/(mol*K)'), + ), + shortDesc = u"""Fitted from CBS-QB3 calculation""", + longDesc = +u"""" +Fitted from CBS-QB3 calculation for C1=CC2=CC3=CC(=C1)C2C=C3. Mengjie Liu 11/6/19. +""", +) + tree( """ L1: PolycyclicRing @@ -9466,9 +9937,15 @@ L3: s2_4_4_ane L3: s2_4_4_ene L4: s2_4_4_ene_1 + L4: s2_4_4_ene_2 L4: s2_4_4_ene_m L3: s2_4_4_diene + L4: s2_4_4_diene_1_3 + L4: s2_4_4_diene_1_4 L4: s2_4_4_diene_1_m + L4: s2_4_4_diene_2_5 + L3: s2_4_4_triene + L4: s2_4_4_triene_1_4_m L2: s2_4_5 L3: s2_4_5_ane L3: s2_4_5_ene @@ -9538,6 +10015,8 @@ L3: s2_5_6_triene L4: s2_5_6_triene_0_2_6 L4: s2_5_6_triene_0_2_7 + L5: s2_s2_s2_6_5_5_diene_ene_ene1 + L5: s2_s2_s2_6_5_5_diene_ene_ene2 L4: s2_5_6_triene_0_3_7 L4: s2_5_6_triene_1_3_5 L4: s2_5_6_triene_1_3_6 @@ -9550,6 +10029,8 @@ L4: s2_5_6_tetraene_1_3_5_8 L3: s2_5_6_ben L3: s2_5_6_indene + L4: s2_s2_s2_6_5_5_ben_diene1 + L4: s2_s2_s2_6_5_5_ben_diene2 L2: s2_5_7 L3: s2_5_7_triene L4: s2_5_7_triene_0_2_8 @@ -9595,12 +10076,17 @@ L4: s2_6_6_tetraene_0_2_5_7 L4: s2_6_6_tetraene_0_2_6_8 L4: s2_6_6_tetraene_0_3_6_8 + L5: s2_s2_s3_6_6_5_diene_diene + L5: s2_s2_s4_6_6_6_5ene L4: s2_6_6_tetraene_1_3_6_8 L3: s2_6_6_ben L3: s2_6_6_ben_ene L4: s2_6_6_ben_ene_1 + L5: s2_s2_6_6_3_ben_ene + L5: s2_s2_s3_6_6_5_ben_ene L4: s2_6_6_ben_ene_2 L3: s2_6_6_naphthalene + L3: s2_s2_s3_6_6_6_ben_triene L2: s2_6_7 L3: s2_6_7_diene L4: s2_6_7_diene_0_2 @@ -9650,6 +10136,7 @@ L3: s3_5_5_diene L4: s3_5_5_diene_1_4 L4: s3_5_5_diene_0_4 + L3: s3_5_5_triene L2: s3_5_6 L3: s3_5_6_ane L3: s3_5_6_ene @@ -9688,6 +10175,7 @@ L4: s3_6_7_diene_6_9-0 L2: s4_6_6 L3: s4_6_6_ane + L3: s4_6_6_barrelene L3: s4_6_6_ben_ben L4: s4_6_6_ben_ben_res1 L4: s4_6_6_ben_ben_res2 diff --git a/input/thermo/groups/radical.py b/input/thermo/groups/radical.py index 876397ac31..0f428202fc 100644 --- a/input/thermo/groups/radical.py +++ b/input/thermo/groups/radical.py @@ -9036,7 +9036,7 @@ thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), Cpdata = ([-0.762975,-1.091932,-1.454467,-1.908359,-2.748445,-3.446538,-4.576528],'cal/(mol*K)','+|-',[0.226952,0.226952,0.226952,0.226952,0.226952,0.226952,0.226952]), - H298 = (31.565243,'kcal/mol','+|-',0.869131), + H298 = (83.668243,'kcal/mol','+|-',0.869131), S298 = (1.433096,'cal/(mol*K)','+|-',0.350884), ), shortDesc = u"""Calculations from Hexylbenzene Library, Lawrence Lai""", @@ -9049,8 +9049,11 @@ Model Species used include: C1=CC=C2C=CC[CH]C2=C1 -C[C]1CC=CC2=CC=CC=C12 -CC[C]1CC=CC2=CC=CC=C12 +CC1=CC[CH]C2=CC=CC=C12 +CCC1=CC[CH]C2=CC=CC=C12 + +Modified 10/2019 by Max Liu. Added enthalpy of H atom so that GAV predicted +enthalpy for C1=CC=C2C=CC[CH]C2=C1 matches calculated value. """, ) @@ -9082,8 +9085,8 @@ http://pubs.acs.org/doi/abs/10.1021/acs.jpca.5b05448 Model Species used include: -CC1=CC[CH]C2=CC=CC=C12 -CCC1=CC[CH]C2=CC=CC=C12 +C[C]1CC=CC2=CC=CC=C12 +CC[C]1CC=CC2=CC=CC=C12 """, ) diff --git a/input/thermo/groups/ring.py b/input/thermo/groups/ring.py index 2da054b1a5..0180335694 100644 --- a/input/thermo/groups/ring.py +++ b/input/thermo/groups/ring.py @@ -996,15 +996,15 @@ 5 [Cd,N] u0 {2,D} """, thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([-3.91,-3.339,-2.739,-2.2,-1.51,-1.051,-62.52],'cal/(mol*K)'), - H298 = (26.9,'kcal/mol'), - S298 = (28.8887,'cal/(mol*K)'), + Tdata = ([300, 400, 500, 600, 800, 1000, 1500],'K'), + Cpdata = ([-3.862, -3.896, -3.629, -3.244, -2.480, -1.836, -1.085],'cal/(mol*K)'), + H298 = (29.371,'kcal/mol'), + S298 = (30.511,'cal/(mol*K)'), ), - shortDesc = u"""""", - longDesc = -u""" - + shortDesc = u"""Fitted from CBS-QB3 calculation""", + longDesc = +u"""" +Fitted from CBS-QB3 calculation for C=C1CCC1. Mengjie Liu 9/9/19. """, )