From 15c31b72d3c90e36e9b7ec64bb97cd740fa7ded6 Mon Sep 17 00:00:00 2001 From: yunsie Date: Thu, 5 Jan 2017 17:43:18 -0500 Subject: [PATCH] added 4 heteropolycyclic thermo groups 4 new thermo groups are added for heteropolycyclics containing one or two oxygens. These thermo corrections are calculated using the CBS-QB3 method. s3_5_6_ane_hetero_O and s3_5_6_ane_hetero_OO are added as children of s3_5_6_ane. s4_6_6_ane_hetero_O and s4_6_6_ane_hetero_OO are added as children of s4_6_6_ane. --- input/thermo/groups/polycyclic.py | 1382 ++++++++++++++++------------- 1 file changed, 746 insertions(+), 636 deletions(-) diff --git a/input/thermo/groups/polycyclic.py b/input/thermo/groups/polycyclic.py index 268c9af8b3..1f968c06de 100644 --- a/input/thermo/groups/polycyclic.py +++ b/input/thermo/groups/polycyclic.py @@ -9,7 +9,7 @@ entry( index = 0, label = "PolycyclicRing", - group = + group = """ 1 * R u0 """, @@ -20,7 +20,7 @@ S298 = (0,'cal/(mol*K)'), ), shortDesc = u"""""", - longDesc = + longDesc = u""" Properties of Liquids and Gases, Poling 5th Ed. """, @@ -29,7 +29,7 @@ entry( index = 0, label = "s1_3_3", - group = + group = """ 1 R!H u0 {2,[S,D,T,B]} {3,[S,D,T,B]} {4,[S,D,T,B]} {5,[S,D,T,B]} 2 * R!H u0 {1,[S,D,T,B]} {3,[S,D,T,B]} @@ -39,7 +39,7 @@ """, thermo = None, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -48,7 +48,7 @@ entry( index = 1, label = "s1_3_3_ane", - group = + group = """ 1 R!H u0 {2,S} {3,S} {4,S} {5,S} 2 * R!H u0 {1,S} {3,S} @@ -63,7 +63,7 @@ S298 = (270.513,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s1_3_3_ane from Bicyclics_QM_190_isomorphic library. """, @@ -72,7 +72,7 @@ entry( index = 2, label = "s1_3_3_ene", - group = + group = """ 1 R!H u0 {2,S} {3,S} {4,S} {5,S} 2 * R!H u0 {1,S} {3,D} @@ -87,7 +87,7 @@ S298 = (282.734,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s1_3_3_ene from Bicyclics_QM_190_isomorphic library. """, @@ -96,7 +96,7 @@ entry( index = 0, label = "s1_3_4", - group = + group = """ 1 * R!H u0 {2,[S,D,T,B]} {3,[S,D,T,B]} {4,[S,D,T,B]} {5,[S,D,T,B]} 2 R!H u0 {1,[S,D,T,B]} {3,[S,D,T,B]} @@ -107,7 +107,7 @@ """, thermo = None, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -116,7 +116,7 @@ entry( index = 3, label = "s1_3_4_ane", - group = + group = """ 1 * R!H u0 {2,S} {3,S} {4,S} {5,S} 2 R!H u0 {1,S} {3,S} @@ -132,7 +132,7 @@ S298 = (265.753,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s1_3_4_ane from Bicyclics_QM_190_isomorphic library. """, @@ -141,7 +141,7 @@ entry( index = 4, label = "s1_3_4_ene", - group = + group = """ 1 * R!H u0 {2,S} {3,S} {4,S} {5,S} 2 R!H u0 {1,S} {3,S} @@ -157,7 +157,7 @@ S298 = (265.64,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s1_3_4_ene from Bicyclics_QM_190_isomorphic library. """, @@ -166,7 +166,7 @@ entry( index = 0, label = "s1_3_5", - group = + group = """ 1 R!H u0 {2,[S,D,T,B]} {3,[S,D,T,B]} {4,[S,D,T,B]} {5,[S,D,T,B]} 2 R!H u0 {1,[S,D,T,B]} {3,[S,D,T,B]} @@ -178,7 +178,7 @@ """, thermo = None, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -187,7 +187,7 @@ entry( index = 5, label = "s1_3_5_ane", - group = + group = """ 1 R!H u0 {2,S} {3,S} {4,S} {5,S} 2 R!H u0 {1,S} {3,S} @@ -204,7 +204,7 @@ S298 = (243.924,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s1_3_5_ane from Bicyclics_QM_190_isomorphic library. """, @@ -216,7 +216,7 @@ group = "OR{s1_3_5_ene_1, s1_3_5_ene_2}", thermo = None, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -225,7 +225,7 @@ entry( index = 6, label = "s1_3_5_ene_1", - group = + group = """ 1 R!H u0 {2,S} {3,S} {4,S} {5,S} 2 R!H u0 {1,S} {3,S} @@ -242,7 +242,7 @@ S298 = (248.507,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s1_3_5_ene_1 from Bicyclics_QM_190_isomorphic library. """, @@ -251,7 +251,7 @@ entry( index = 7, label = "s1_3_5_ene_2", - group = + group = """ 1 R!H u0 {2,S} {3,S} {4,S} {5,S} 2 R!H u0 {1,S} {3,S} @@ -268,7 +268,7 @@ S298 = (248.513,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s1_3_5_ene_2 from Bicyclics_QM_190_isomorphic library. """, @@ -280,7 +280,7 @@ group = "OR{s1_3_5_diene_1_3}", thermo = None, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -289,7 +289,7 @@ entry( index = 8, label = "s1_3_5_diene_1_3", - group = + group = """ 1 R!H u0 {2,S} {3,S} {4,S} {5,S} 2 R!H u0 {1,S} {3,S} @@ -306,7 +306,7 @@ S298 = (257.869,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s1_3_5_diene_1_3 from Bicyclics_QM_190_isomorphic library. """, @@ -315,7 +315,7 @@ entry( index = 0, label = "s1_3_6", - group = + group = """ 1 R!H u0 {2,[S,D,T,B]} {3,[S,D,T,B]} {4,[S,D,T,B]} {5,[S,D,T,B]} 2 R!H u0 {1,[S,D,T,B]} {3,[S,D,T,B]} @@ -328,7 +328,7 @@ """, thermo = None, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -337,7 +337,7 @@ entry( index = 9, label = "s1_3_6_ane", - group = + group = """ 1 R!H u0 {2,S} {3,S} {4,S} {5,S} 2 R!H u0 {1,S} {3,S} @@ -355,7 +355,7 @@ S298 = (217.99,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s1_3_6_ane from Bicyclics_QM_190_isomorphic library. """, @@ -367,7 +367,7 @@ group = "OR{s1_3_6_ene_1, s1_3_6_ene_2}", thermo = None, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -376,7 +376,7 @@ entry( index = 10, label = "s1_3_6_ene_1", - group = + group = """ 1 R!H u0 {2,S} {3,S} {4,S} {5,S} 2 R!H u0 {1,S} {3,S} @@ -394,7 +394,7 @@ S298 = (224.341,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s1_3_6_ene_1 from Bicyclics_QM_190_isomorphic library. """, @@ -403,7 +403,7 @@ entry( index = 11, label = "s1_3_6_ene_2", - group = + group = """ 1 R!H u0 {2,S} {3,S} {4,S} {5,S} 2 R!H u0 {1,S} {3,S} @@ -421,7 +421,7 @@ S298 = (224.329,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s1_3_6_ene_2 from Bicyclics_QM_190_isomorphic library. """, @@ -433,7 +433,7 @@ group = "OR{s1_3_6_diene_1_4, s1_3_6_diene_1_3}", thermo = None, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -442,7 +442,7 @@ entry( index = 12, label = "s1_3_6_diene_1_4", - group = + group = """ 1 R!H u0 {2,S} {3,S} {4,S} {5,S} 2 R!H u0 {1,S} {3,S} @@ -460,7 +460,7 @@ S298 = (224.703,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s1_3_6_diene_1_4 from Bicyclics_QM_190_isomorphic library. """, @@ -469,7 +469,7 @@ entry( index = 13, label = "s1_3_6_diene_1_3", - group = + group = """ 1 R!H u0 {2,S} {3,S} {4,S} {5,S} 2 R!H u0 {1,S} {3,S} @@ -487,7 +487,7 @@ S298 = (244.923,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s1_3_6_diene_1_3 from Bicyclics_QM_190_isomorphic library. """, @@ -496,7 +496,7 @@ entry( index = 0, label = "s1_4_4", - group = + group = """ 1 R!H u0 {2,[S,D,T,B]} {3,[S,D,T,B]} {4,[S,D,T,B]} {5,[S,D,T,B]} 2 * R!H u0 {1,[S,D,T,B]} {7,[S,D,T,B]} @@ -508,7 +508,7 @@ """, thermo = None, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -517,7 +517,7 @@ entry( index = 14, label = "s1_4_4_ane", - group = + group = """ 1 R!H u0 {2,S} {3,S} {4,S} {5,S} 2 * R!H u0 {1,S} {7,S} @@ -534,7 +534,7 @@ S298 = (237.342,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s1_4_4_ane from Bicyclics_QM_190_isomorphic library. """, @@ -546,7 +546,7 @@ group = "OR{s1_4_4_ene_1}", thermo = None, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -555,7 +555,7 @@ entry( index = 15, label = "s1_4_4_ene_1", - group = + group = """ 1 R!H u0 {2,S} {3,S} {4,S} {5,S} 2 * R!H u0 {1,S} {7,S} @@ -572,7 +572,7 @@ S298 = (247.253,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s1_4_4_ene_1 from Bicyclics_QM_190_isomorphic library. """, @@ -584,7 +584,7 @@ group = "OR{s1_4_4_diene_1_5}", thermo = None, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -593,7 +593,7 @@ entry( index = 16, label = "s1_4_4_diene_1_5", - group = + group = """ 1 R!H u0 {2,S} {3,S} {4,S} {5,S} 2 * R!H u0 {1,S} {7,D} @@ -610,7 +610,7 @@ S298 = (247.04,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s1_4_4_diene_1_5 from Bicyclics_QM_190_isomorphic library. """, @@ -619,7 +619,7 @@ entry( index = 0, label = "s1_4_5", - group = + group = """ 1 R!H u0 {2,[S,D,T,B]} {3,[S,D,T,B]} {4,[S,D,T,B]} {5,[S,D,T,B]} 2 * R!H u0 {1,[S,D,T,B]} {7,[S,D,T,B]} @@ -632,7 +632,7 @@ """, thermo = None, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -641,7 +641,7 @@ entry( index = 17, label = "s1_4_5_ane", - group = + group = """ 1 R!H u0 {2,S} {3,S} {4,S} {5,S} 2 * R!H u0 {1,S} {7,S} @@ -659,7 +659,7 @@ S298 = (228.958,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s1_4_5_ane from Bicyclics_QM_190_isomorphic library. """, @@ -671,7 +671,7 @@ group = "OR{s1_4_5_ene_1, s1_4_5_ene_2, s1_4_5_ene_6}", thermo = None, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -680,7 +680,7 @@ entry( index = 18, label = "s1_4_5_ene_1", - group = + group = """ 1 R!H u0 {2,S} {3,S} {4,S} {5,S} 2 * R!H u0 {1,S} {7,S} @@ -698,7 +698,7 @@ S298 = (226.194,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s1_4_5_ene_1 from Bicyclics_QM_190_isomorphic library. """, @@ -707,7 +707,7 @@ entry( index = 19, label = "s1_4_5_ene_2", - group = + group = """ 1 R!H u0 {2,S} {3,S} {4,S} {5,S} 2 * R!H u0 {1,S} {8,S} @@ -725,7 +725,7 @@ S298 = (224.108,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s1_4_5_ene_2 from Bicyclics_QM_190_isomorphic library. """, @@ -734,7 +734,7 @@ entry( index = 20, label = "s1_4_5_ene_6", - group = + group = """ 1 R!H u0 {2,S} {3,S} {4,S} {5,S} 2 * R!H u0 {1,S} {8,S} @@ -752,7 +752,7 @@ S298 = (233.799,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s1_4_5_ene_6 from Bicyclics_QM_190_isomorphic library. """, @@ -764,7 +764,7 @@ group = "OR{s1_4_5_diene_1_3, s1_4_5_diene_1_6, s1_4_5_diene_2_6}", thermo = None, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -773,7 +773,7 @@ entry( index = 21, label = "s1_4_5_diene_1_3", - group = + group = """ 1 R!H u0 {2,S} {3,S} {4,S} {5,S} 2 R!H u0 {1,S} {6,S} @@ -791,7 +791,7 @@ S298 = (245.609,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s1_4_5_diene_1_3 from Bicyclics_QM_190_isomorphic library. """, @@ -800,7 +800,7 @@ entry( index = 22, label = "s1_4_5_diene_1_6", - group = + group = """ 1 R!H u0 {2,S} {3,S} {4,S} {5,S} 2 R!H u0 {1,S} {6,D} @@ -818,7 +818,7 @@ S298 = (232.662,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s1_4_5_diene_1_6 from Bicyclics_QM_190_isomorphic library. """, @@ -827,7 +827,7 @@ entry( index = 23, label = "s1_4_5_diene_2_6", - group = + group = """ 1 R!H u0 {2,S} {3,S} {4,S} {5,S} 2 * R!H u0 {1,S} {8,S} @@ -845,7 +845,7 @@ S298 = (228.266,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s1_4_5_diene_2_6 from Bicyclics_QM_190_isomorphic library. """, @@ -854,7 +854,7 @@ entry( index = 0, label = "s1_4_6", - group = + group = """ 1 R!H u0 {2,[S,D,T,B]} {3,[S,D,T,B]} {4,[S,D,T,B]} {5,[S,D,T,B]} 2 R!H u0 {1,[S,D,T,B]} {6,[S,D,T,B]} @@ -868,7 +868,7 @@ """, thermo = None, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -877,7 +877,7 @@ entry( index = 24, label = "s1_4_6_ane", - group = + group = """ 1 R!H u0 {2,S} {3,S} {4,S} {5,S} 2 R!H u0 {1,S} {6,S} @@ -896,7 +896,7 @@ S298 = (198.451,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s1_4_6_ane from Bicyclics_QM_190_isomorphic library. """, @@ -908,7 +908,7 @@ group = "OR{s1_4_6_ene_1, s1_4_6_ene_2, s1_4_6_ene_7}", thermo = None, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -917,7 +917,7 @@ entry( index = 25, label = "s1_4_6_ene_1", - group = + group = """ 1 R!H u0 {2,S} {3,S} {4,S} {5,S} 2 R!H u0 {1,S} {6,S} @@ -936,7 +936,7 @@ S298 = (204.194,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s1_4_6_ene_1 from Bicyclics_QM_190_isomorphic library. """, @@ -945,7 +945,7 @@ entry( index = 26, label = "s1_4_6_ene_2", - group = + group = """ 1 R!H u0 {2,S} {3,S} {4,S} {5,S} 2 R!H u0 {1,S} {7,S} @@ -964,7 +964,7 @@ S298 = (204.379,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s1_4_6_ene_2 from Bicyclics_QM_190_isomorphic library. """, @@ -973,7 +973,7 @@ entry( index = 27, label = "s1_4_6_ene_7", - group = + group = """ 1 R!H u0 {2,S} {3,S} {4,S} {5,S} 2 R!H u0 {1,S} {6,D} @@ -992,7 +992,7 @@ S298 = (201.589,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s1_4_6_ene_7 from Bicyclics_QM_190_isomorphic library. """, @@ -1004,7 +1004,7 @@ group = "OR{s1_4_6_diene_1_3, s1_4_6_diene_1_4, s1_4_6_diene_1_7, s1_4_6_diene_2_7}", thermo = None, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -1013,7 +1013,7 @@ entry( index = 28, label = "s1_4_6_diene_1_3", - group = + group = """ 1 R!H u0 {2,S} {3,S} {4,S} {5,S} 2 R!H u0 {1,S} {8,S} @@ -1032,7 +1032,7 @@ S298 = (223.141,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s1_4_6_diene_1_3 from Bicyclics_QM_190_isomorphic library. """, @@ -1041,7 +1041,7 @@ entry( index = 29, label = "s1_4_6_diene_1_4", - group = + group = """ 1 R!H u0 {2,S} {3,S} {4,S} {5,S} 2 R!H u0 {1,S} {8,D} @@ -1060,7 +1060,7 @@ S298 = (213.238,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s1_4_6_diene_1_4 from Bicyclics_QM_190_isomorphic library. """, @@ -1069,7 +1069,7 @@ entry( index = 30, label = "s1_4_6_diene_1_7", - group = + group = """ 1 R!H u0 {2,S} {3,S} {4,S} {5,S} 2 R!H u0 {1,S} {6,D} @@ -1088,7 +1088,7 @@ S298 = (209.901,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s1_4_6_diene_1_7 from Bicyclics_QM_190_isomorphic library. """, @@ -1097,7 +1097,7 @@ entry( index = 31, label = "s1_4_6_diene_2_7", - group = + group = """ 1 R!H u0 {2,S} {3,S} {4,S} {5,S} 2 R!H u0 {1,S} {6,D} @@ -1116,7 +1116,7 @@ S298 = (206.455,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s1_4_6_diene_2_7 from Bicyclics_QM_190_isomorphic library. """, @@ -1125,7 +1125,7 @@ entry( index = 0, label = "s1_5_5", - group = + group = """ 1 R!H u0 {2,[S,D,T,B]} {3,[S,D,T,B]} {4,[S,D,T,B]} {5,[S,D,T,B]} 2 * R!H u0 {1,[S,D,T,B]} {9,[S,D,T,B]} @@ -1139,7 +1139,7 @@ """, thermo = None, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -1148,7 +1148,7 @@ entry( index = 32, label = "s1_5_5_ane", - group = + group = """ 1 R!H u0 {2,S} {3,S} {4,S} {5,S} 2 * R!H u0 {1,S} {9,S} @@ -1167,7 +1167,7 @@ S298 = (203.343,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s1_5_5_ane from Bicyclics_QM_190_isomorphic library. """, @@ -1179,7 +1179,7 @@ group = "OR{s1_5_5_ene_1, s1_5_5_ene_2}", thermo = None, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -1188,7 +1188,7 @@ entry( index = 33, label = "s1_5_5_ene_1", - group = + group = """ 1 R!H u0 {2,S} {3,S} {4,S} {5,S} 2 * R!H u0 {1,S} {9,S} @@ -1207,7 +1207,7 @@ S298 = (216.968,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s1_5_5_ene_1 from Bicyclics_QM_190_isomorphic library. """, @@ -1216,7 +1216,7 @@ entry( index = 34, label = "s1_5_5_ene_2", - group = + group = """ 1 R!H u0 {2,S} {3,S} {4,S} {5,S} 2 * R!H u0 {1,S} {7,S} @@ -1235,7 +1235,7 @@ S298 = (206.076,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s1_5_5_ene_2 from Bicyclics_QM_190_isomorphic library. """, @@ -1247,7 +1247,7 @@ group = "OR{s1_5_5_diene_1_3, s1_5_5_diene_1_6, s1_5_5_diene_1_7, s1_5_5_diene_2_7}", thermo = None, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -1256,7 +1256,7 @@ entry( index = 35, label = "s1_5_5_diene_1_3", - group = + group = """ 1 R!H u0 {2,S} {3,S} {4,S} {5,S} 2 * R!H u0 {1,S} {7,D} @@ -1275,7 +1275,7 @@ S298 = (227.719,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s1_5_5_diene_1_3 from Bicyclics_QM_190_isomorphic library. """, @@ -1284,7 +1284,7 @@ entry( index = 36, label = "s1_5_5_diene_1_6", - group = + group = """ 1 R!H u0 {2,S} {3,S} {4,S} {5,S} 2 * R!H u0 {1,S} {6,S} @@ -1303,7 +1303,7 @@ S298 = (212.966,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s1_5_5_diene_1_6 from Bicyclics_QM_190_isomorphic library. """, @@ -1312,7 +1312,7 @@ entry( index = 37, label = "s1_5_5_diene_1_7", - group = + group = """ 1 R!H u0 {2,S} {3,S} {4,S} {5,S} 2 * R!H u0 {1,S} {7,D} @@ -1331,7 +1331,7 @@ S298 = (207.406,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s1_5_5_diene_1_7 from Bicyclics_QM_190_isomorphic library. """, @@ -1340,7 +1340,7 @@ entry( index = 38, label = "s1_5_5_diene_2_7", - group = + group = """ 1 R!H u0 {2,S} {3,S} {4,S} {5,S} 2 * R!H u0 {1,S} {9,S} @@ -1359,7 +1359,7 @@ S298 = (219.58,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s1_5_5_diene_2_7 from Bicyclics_QM_190_isomorphic library. """, @@ -1368,7 +1368,7 @@ entry( index = 0, label = "s1_5_6", - group = + group = """ 1 R!H u0 {2,[S,D,T,B]} {3,[S,D,T,B]} {4,[S,D,T,B]} {5,[S,D,T,B]} 2 R!H u0 {1,[S,D,T,B]} {7,[S,D,T,B]} @@ -1383,7 +1383,7 @@ """, thermo = None, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -1392,7 +1392,7 @@ entry( index = 39, label = "s1_5_6_ane", - group = + group = """ 1 R!H u0 {2,S} {3,S} {4,S} {5,S} 2 R!H u0 {1,S} {7,S} @@ -1412,7 +1412,7 @@ S298 = (177.423,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s1_5_6_ane from Bicyclics_QM_190_isomorphic library. """, @@ -1424,7 +1424,7 @@ group = "OR{s1_5_6_ene_1, s1_5_6_ene_2, s1_5_6_ene_7, s1_5_6_ene_8}", thermo = None, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -1433,7 +1433,7 @@ entry( index = 40, label = "s1_5_6_ene_1", - group = + group = """ 1 R!H u0 {2,S} {3,S} {4,S} {5,S} 2 R!H u0 {1,S} {6,S} @@ -1453,7 +1453,7 @@ S298 = (190.267,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s1_5_6_ene_1 from Bicyclics_QM_190_isomorphic library. """, @@ -1462,7 +1462,7 @@ entry( index = 41, label = "s1_5_6_ene_2", - group = + group = """ 1 R!H u0 {2,S} {3,S} {4,S} {5,S} 2 R!H u0 {1,S} {6,S} @@ -1482,7 +1482,7 @@ S298 = (181.962,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s1_5_6_ene_2 from Bicyclics_QM_190_isomorphic library. """, @@ -1491,7 +1491,7 @@ entry( index = 42, label = "s1_5_6_ene_7", - group = + group = """ 1 R!H u0 {2,S} {3,S} {4,S} {5,S} 2 R!H u0 {1,S} {7,S} @@ -1511,7 +1511,7 @@ S298 = (180.355,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s1_5_6_ene_7 from Bicyclics_QM_190_isomorphic library. """, @@ -1520,7 +1520,7 @@ entry( index = 43, label = "s1_5_6_ene_8", - group = + group = """ 1 R!H u0 {2,S} {3,S} {4,S} {5,S} 2 R!H u0 {1,S} {7,S} @@ -1540,7 +1540,7 @@ S298 = (180.335,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s1_5_6_ene_8 from Bicyclics_QM_190_isomorphic library. """, @@ -1552,7 +1552,7 @@ group = "OR{s1_5_6_diene_1_3, s1_5_6_diene_1_4, s1_5_6_diene_1_7, s1_5_6_diene_1_8, s1_5_6_diene_2_7, s1_5_6_diene_2_8, s1_5_6_diene_7_9}", thermo = None, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -1561,7 +1561,7 @@ entry( index = 44, label = "s1_5_6_diene_1_3", - group = + group = """ 1 R!H u0 {2,S} {3,S} {4,S} {5,S} 2 R!H u0 {1,S} {9,S} @@ -1581,7 +1581,7 @@ S298 = (204.461,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s1_5_6_diene_1_3 from Bicyclics_QM_190_isomorphic library. """, @@ -1590,7 +1590,7 @@ entry( index = 45, label = "s1_5_6_diene_1_4", - group = + group = """ 1 R!H u0 {2,S} {3,S} {4,S} {5,S} 2 R!H u0 {1,S} {6,S} @@ -1610,7 +1610,7 @@ S298 = (200.02,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s1_5_6_diene_1_4 from Bicyclics_QM_190_isomorphic library. """, @@ -1619,7 +1619,7 @@ entry( index = 46, label = "s1_5_6_diene_1_7", - group = + group = """ 1 R!H u0 {2,S} {3,S} {4,S} {5,S} 2 R!H u0 {1,S} {7,S} @@ -1639,7 +1639,7 @@ S298 = (188.477,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s1_5_6_diene_1_7 from Bicyclics_QM_190_isomorphic library. """, @@ -1648,7 +1648,7 @@ entry( index = 47, label = "s1_5_6_diene_1_8", - group = + group = """ 1 R!H u0 {2,S} {3,S} {4,S} {5,S} 2 R!H u0 {1,S} {8,D} @@ -1668,7 +1668,7 @@ S298 = (185.08,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s1_5_6_diene_1_8 from Bicyclics_QM_190_isomorphic library. """, @@ -1677,7 +1677,7 @@ entry( index = 48, label = "s1_5_6_diene_2_7", - group = + group = """ 1 R!H u0 {2,S} {3,S} {4,S} {5,S} 2 R!H u0 {1,S} {7,S} @@ -1697,7 +1697,7 @@ S298 = (184.339,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s1_5_6_diene_2_7 from Bicyclics_QM_190_isomorphic library. """, @@ -1706,7 +1706,7 @@ entry( index = 49, label = "s1_5_6_diene_2_8", - group = + group = """ 1 R!H u0 {2,S} {3,S} {4,S} {5,S} 2 R!H u0 {1,S} {6,S} @@ -1726,7 +1726,7 @@ S298 = (183.826,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s1_5_6_diene_2_8 from Bicyclics_QM_190_isomorphic library. """, @@ -1735,7 +1735,7 @@ entry( index = 50, label = "s1_5_6_diene_7_9", - group = + group = """ 1 R!H u0 {2,S} {3,S} {4,S} {5,S} 2 R!H u0 {1,S} {6,D} @@ -1755,7 +1755,7 @@ S298 = (199.055,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s1_5_6_diene_7_9 from Bicyclics_QM_190_isomorphic library. """, @@ -1767,7 +1767,7 @@ group = "OR{s1_5_6_triene_1_3_7, s1_5_6_triene_1_3_8}", thermo = None, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -1776,7 +1776,7 @@ entry( index = 44, label = "s1_5_6_triene_1_3_7", - group = + group = """ 1 R!H u0 {2,S} {3,S} {4,S} {5,S} 2 R!H u0 {1,S} {8,S} @@ -1796,7 +1796,7 @@ S298 = (57.75,'cal/(mol*K)'), ), shortDesc = u"""""", - longDesc = + longDesc = u""" Fitted from species pdt17 from C10H11 library. """, @@ -1805,7 +1805,7 @@ entry( index = 44, label = "s1_5_6_triene_1_3_8", - group = + group = """ 1 R!H u0 {2,S} {3,S} {4,S} {5,S} 2 R!H u0 {1,S} {8,S} @@ -1825,7 +1825,7 @@ S298 = (57.37,'cal/(mol*K)'), ), shortDesc = u"""""", - longDesc = + longDesc = u""" Fitted from species pdt17 from C10H11 library. """, @@ -1837,7 +1837,7 @@ group = "OR{s1_5_6_tetraene_1_3_7_9, s1_5_6_tetraene_1_4_7_9}", thermo = None, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -1846,7 +1846,7 @@ entry( index = 44, label = "s1_5_6_tetraene_1_3_7_9", - group = + group = """ 1 R!H u0 {2,S} {3,S} {4,S} {5,S} 2 R!H u0 {1,S} {8,S} @@ -1866,7 +1866,7 @@ S298 = (59.28,'cal/(mol*K)'), ), shortDesc = u"""""", - longDesc = + longDesc = u""" Fitted from species prod2 from naphthalene_H library. """, @@ -1875,7 +1875,7 @@ entry( index = 44, label = "s1_5_6_tetraene_1_4_7_9", - group = + group = """ 1 R!H u0 {2,S} {3,S} {4,S} {5,S} 2 R!H u0 {1,S} {7,D} @@ -1895,7 +1895,7 @@ S298 = (57.08,'cal/(mol*K)'), ), shortDesc = u"""""", - longDesc = + longDesc = u""" Fitted from species prod2 from naphthalene_H library. """, @@ -1904,7 +1904,7 @@ entry( index = 0, label = "s1_6_6", - group = + group = """ 1 R!H u0 {2,[S,D,T,B]} {3,[S,D,T,B]} {4,[S,D,T,B]} {5,[S,D,T,B]} 2 R!H u0 {1,[S,D,T,B]} {8,[S,D,T,B]} @@ -1920,7 +1920,7 @@ """, thermo = None, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -1929,7 +1929,7 @@ entry( index = 51, label = "s1_6_6_ane", - group = + group = """ 1 R!H u0 {2,S} {3,S} {4,S} {5,S} 2 R!H u0 {1,S} {8,S} @@ -1950,7 +1950,7 @@ S298 = (148.984,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s1_6_6_ane from Bicyclics_QM_190_isomorphic library. """, @@ -1962,7 +1962,7 @@ group = "OR{s1_6_6_ene_1, s1_6_6_ene_2}", thermo = None, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -1971,7 +1971,7 @@ entry( index = 52, label = "s1_6_6_ene_1", - group = + group = """ 1 R!H u0 {2,S} {3,S} {4,S} {5,S} 2 R!H u0 {1,S} {9,S} @@ -1992,7 +1992,7 @@ S298 = (157.914,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s1_6_6_ene_1 from Bicyclics_QM_190_isomorphic library. """, @@ -2001,7 +2001,7 @@ entry( index = 53, label = "s1_6_6_ene_2", - group = + group = """ 1 R!H u0 {2,S} {3,S} {4,S} {5,S} 2 R!H u0 {1,S} {9,S} @@ -2022,7 +2022,7 @@ S298 = (154.518,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s1_6_6_ene_2 from Bicyclics_QM_190_isomorphic library. """, @@ -2034,7 +2034,7 @@ group = "OR{s1_6_6_diene_1_3, s1_6_6_diene_1_4, s1_6_6_diene_1_7, s1_6_6_diene_1_8, s1_6_6_diene_2_8}", thermo = None, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -2043,7 +2043,7 @@ entry( index = 54, label = "s1_6_6_diene_1_3", - group = + group = """ 1 R!H u0 {2,S} {3,S} {4,S} {5,S} 2 R!H u0 {1,S} {6,D} @@ -2064,7 +2064,7 @@ S298 = (178.633,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s1_6_6_diene_1_3 from Bicyclics_QM_190_isomorphic library. """, @@ -2073,7 +2073,7 @@ entry( index = 55, label = "s1_6_6_diene_1_4", - group = + group = """ 1 R!H u0 {2,S} {3,S} {4,S} {5,S} 2 R!H u0 {1,S} {9,D} @@ -2094,7 +2094,7 @@ S298 = (169.445,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s1_6_6_diene_1_4 from Bicyclics_QM_190_isomorphic library. """, @@ -2103,7 +2103,7 @@ entry( index = 56, label = "s1_6_6_diene_1_7", - group = + group = """ 1 R!H u0 {2,S} {3,S} {4,S} {5,S} 2 R!H u0 {1,S} {9,S} @@ -2124,7 +2124,7 @@ S298 = (161.695,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s1_6_6_diene_1_7 from Bicyclics_QM_190_isomorphic library. """, @@ -2133,7 +2133,7 @@ entry( index = 57, label = "s1_6_6_diene_1_8", - group = + group = """ 1 R!H u0 {2,S} {3,S} {4,S} {5,S} 2 R!H u0 {1,S} {6,S} @@ -2154,7 +2154,7 @@ S298 = (164.025,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s1_6_6_diene_1_8 from Bicyclics_QM_190_isomorphic library. """, @@ -2163,7 +2163,7 @@ entry( index = 58, label = "s1_6_6_diene_2_8", - group = + group = """ 1 R!H u0 {2,S} {3,S} {4,S} {5,S} 2 R!H u0 {1,S} {6,S} @@ -2184,7 +2184,7 @@ S298 = (153.945,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s1_6_6_diene_2_8 from Bicyclics_QM_190_isomorphic library. """, @@ -2193,7 +2193,7 @@ entry( index = 0, label = "s2_3_3", - group = + group = """ 1 R!H u0 {2,[S,D,T,B]} {3,[S,D,T,B]} {4,[S,D,T,B]} 2 R!H u0 {1,[S,D,T,B]} {3,[S,D,T,B]} {4,[S,D,T,B]} @@ -2202,7 +2202,7 @@ """, thermo = None, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -2211,7 +2211,7 @@ entry( index = 59, label = "s2_3_3_ane", - group = + group = """ 1 R!H u0 {2,S} {3,S} {4,S} 2 R!H u0 {1,S} {3,S} {4,S} @@ -2225,7 +2225,7 @@ S298 = (281.033,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s2_3_3_ane from Bicyclics_QM_190_isomorphic library. """, @@ -2234,7 +2234,7 @@ entry( index = 60, label = "s2_3_3_ene", - group = + group = """ 1 R!H u0 {2,S} {3,S} {4,S} 2 R!H u0 {1,S} {3,S} {4,D} @@ -2248,7 +2248,7 @@ S298 = (294.969,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s2_3_3_ene from Bicyclics_QM_190_isomorphic library. """, @@ -2257,7 +2257,7 @@ entry( index = 0, label = "s2_3_4", - group = + group = """ 1 * R!H u0 {2,[S,D,T,B]} {3,[S,D,T,B]} {4,[S,D,T,B]} 2 R!H u0 {1,[S,D,T,B]} {3,[S,D,T,B]} {5,[S,D,T,B]} @@ -2267,7 +2267,7 @@ """, thermo = None, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -2276,7 +2276,7 @@ entry( index = 61, label = "s2_3_4_ane", - group = + group = """ 1 * R!H u0 {2,S} {3,S} {4,S} 2 R!H u0 {1,S} {3,S} {5,S} @@ -2291,7 +2291,7 @@ S298 = (259.976,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s2_3_4_ane from Bicyclics_QM_190_isomorphic library. """, @@ -2303,7 +2303,7 @@ group = "OR{s2_3_4_ene_1, s2_3_4_ene_m}", thermo = None, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -2312,7 +2312,7 @@ entry( index = 62, label = "s2_3_4_ene_1", - group = + group = """ 1 * R!H u0 {2,S} {3,S} {5,S} 2 R!H u0 {1,S} {3,S} {4,S} @@ -2327,7 +2327,7 @@ S298 = (268.817,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s2_3_4_ene_1 from Bicyclics_QM_190_isomorphic library. """, @@ -2336,7 +2336,7 @@ entry( index = 63, label = "s2_3_4_ene_m", - group = + group = """ 1 * R!H u0 {2,D} {3,S} {5,S} 2 R!H u0 {1,D} {3,S} {4,S} @@ -2351,7 +2351,7 @@ S298 = (66.41,'cal/(mol*K)'), ), shortDesc = u"""""", - longDesc = + longDesc = u""" Wiberg, K. Angew. Chem., Int. Ed. Engl. 1986, 25, 312 1986 ab initio, S, Cp from PM7 calculation """, @@ -2360,7 +2360,7 @@ entry( index = 0, label = "s2_3_5", - group = + group = """ 1 * R!H u0 {2,[S,D,T,B]} {3,[S,D,T,B]} {5,[S,D,T,B]} 2 R!H u0 {1,[S,D,T,B]} {3,[S,D,T,B]} {4,[S,D,T,B]} @@ -2371,7 +2371,7 @@ """, thermo = None, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -2380,7 +2380,7 @@ entry( index = 64, label = "s2_3_5_ane", - group = + group = """ 1 * R!H u0 {2,S} {3,S} {5,S} 2 R!H u0 {1,S} {3,S} {4,S} @@ -2396,7 +2396,7 @@ S298 = (249.315,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s2_3_5_ane from Bicyclics_QM_190_isomorphic library. """, @@ -2408,7 +2408,7 @@ group = "OR{s2_3_5_ene_1, s2_3_5_ene_side, s2_3_5_ene_1_side}", thermo = None, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -2417,7 +2417,7 @@ entry( index = 65, label = "s2_3_5_ene_1", - group = + group = """ 1 * R!H u0 {2,S} {3,S} {5,S} 2 R!H u0 {1,S} {3,S} {4,S} @@ -2433,7 +2433,7 @@ S298 = (247.197,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s2_3_5_ene_1 from Bicyclics_QM_190_isomorphic library. """, @@ -2442,7 +2442,7 @@ entry( index = 65, label = "s2_3_5_ene_side", - group = + group = """ 1 * R!H u0 {2,S} {4,S} {6,S} 2 R!H u0 {1,S} {4,S} {5,S} @@ -2459,7 +2459,7 @@ S298 = (65.1674,'cal/(mol*K)'), ), shortDesc = u"""""", - longDesc = + longDesc = u""" Fitted from species product36 from vinylCPD_H library. """, @@ -2468,7 +2468,7 @@ entry( index = 65, label = "s2_3_5_ene_1_side", - group = + group = """ 1 * R!H u0 {2,S} {3,S} {4,S} 2 R!H u0 {1,S} {3,S} {5,S} @@ -2485,7 +2485,7 @@ S298 = (66.8874,'cal/(mol*K)'), ), shortDesc = u"""""", - longDesc = + longDesc = u""" Fitted from species product42 from vinylCPD_H library. """, @@ -2494,7 +2494,7 @@ entry( index = 0, label = "s2_3_6", - group = + group = """ 1 R!H u0 {2,[S,D,T,B]} {3,[S,D,T,B]} {5,[S,D,T,B]} 2 R!H u0 {1,[S,D,T,B]} {3,[S,D,T,B]} {4,[S,D,T,B]} @@ -2506,7 +2506,7 @@ """, thermo = None, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -2515,7 +2515,7 @@ entry( index = 66, label = "s2_3_6_ane", - group = + group = """ 1 R!H u0 {2,S} {3,S} {5,S} 2 R!H u0 {1,S} {3,S} {4,S} @@ -2532,7 +2532,7 @@ S298 = (236.447,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s2_3_6_ane from Bicyclics_QM_190_isomorphic library. """, @@ -2544,7 +2544,7 @@ group = "OR{s2_3_6_ene_1, s2_3_6_ene_2}", thermo = None, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -2553,7 +2553,7 @@ entry( index = 67, label = "s2_3_6_ene_1", - group = + group = """ 1 R!H u0 {2,S} {3,S} {4,S} 2 R!H u0 {1,S} {3,S} {5,S} @@ -2570,7 +2570,7 @@ S298 = (229.109,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s2_3_6_ene_1 from Bicyclics_QM_190_isomorphic library. """, @@ -2579,7 +2579,7 @@ entry( index = 68, label = "s2_3_6_ene_2", - group = + group = """ 1 R!H u0 {2,S} {3,S} {4,S} 2 R!H u0 {1,S} {3,S} {5,S} @@ -2596,7 +2596,7 @@ S298 = (228.854,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s2_3_6_ene_2 from Bicyclics_QM_190_isomorphic library. """, @@ -2608,7 +2608,7 @@ group = "OR{s2_3_6_diene_0_2, s2_3_6_diene_0_3, s2_3_6_diene_1_3}", thermo = None, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -2617,7 +2617,7 @@ entry( index = 69, label = "s2_3_6_diene_0_2", - group = + group = """ 1 R!H u0 {2,S} {3,S} {4,D} 2 R!H u0 {1,S} {3,S} {5,S} @@ -2634,7 +2634,7 @@ S298 = (65.9,'cal/(mol*K)'), ), shortDesc = u"""""", - longDesc = + longDesc = u""" Fitted from species product46 from vinylCPD_H library. """, @@ -2643,7 +2643,7 @@ entry( index = 69, label = "s2_3_6_diene_0_3", - group = + group = """ 1 R!H u0 {2,S} {3,S} {5,D} 2 R!H u0 {1,S} {3,S} {4,S} @@ -2660,7 +2660,7 @@ S298 = (63.9,'cal/(mol*K)'), ), shortDesc = u"""""", - longDesc = + longDesc = u""" Fitted from species product46 from vinylCPD_H library. """, @@ -2669,7 +2669,7 @@ entry( index = 69, label = "s2_3_6_diene_1_3", - group = + group = """ 1 R!H u0 {2,S} {3,S} {5,S} 2 R!H u0 {1,S} {3,S} {4,S} @@ -2686,7 +2686,7 @@ S298 = (247.955,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s2_3_6_diene_1_3 from Bicyclics_QM_190_isomorphic library. """, @@ -2695,7 +2695,7 @@ entry( index = 69, label = "s2_3_6_ben", - group = + group = """ 1 R!H u0 {2,B} {3,S} {4,B} 2 R!H u0 {1,B} {3,S} {5,B} @@ -2712,7 +2712,7 @@ S298 = (144.432,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s2_3_6_ben from Bicyclics_QM_190_isomorphic library. """, @@ -2721,7 +2721,7 @@ entry( index = 0, label = "s2_3_7", - group = + group = """ 1 * R!H u0 {2,[S,D,T,B]} {3,[S,D,T,B]} {5,[S,D,T,B]} 2 R!H u0 {1,[S,D,T,B]} {3,[S,D,T,B]} {4,[S,D,T,B]} @@ -2734,7 +2734,7 @@ """, thermo = None, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -2743,7 +2743,7 @@ entry( index = 70, label = "s2_3_7_ane", - group = + group = """ 1 * R!H u0 {2,S} {3,S} {5,S} 2 R!H u0 {1,S} {3,S} {4,S} @@ -2761,7 +2761,7 @@ S298 = (51.29,'cal/(mol*K)'), ), shortDesc = u"""""", - longDesc = + longDesc = u""" Properties of Liquids and Gases, Poling 5th Ed. S, Cp from PM7 calculation """, @@ -2770,7 +2770,7 @@ entry( index = 0, label = "s2_3_8", - group = + group = """ 1 * R!H u0 {2,[S,D,T,B]} {3,[S,D,T,B]} {5,[S,D,T,B]} 2 R!H u0 {1,[S,D,T,B]} {3,[S,D,T,B]} {4,[S,D,T,B]} @@ -2784,7 +2784,7 @@ """, thermo = None, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -2793,7 +2793,7 @@ entry( index = 71, label = "s2_3_8_ane", - group = + group = """ 1 * R!H u0 {2,S} {3,S} {5,S} 2 R!H u0 {1,S} {3,S} {4,S} @@ -2812,7 +2812,7 @@ S298 = (48.46,'cal/(mol*K)'), ), shortDesc = u"""""", - longDesc = + longDesc = u""" Properties of Liquids and Gases, Poling 5th Ed. S, Cp from PM7 calculation """, @@ -2821,7 +2821,7 @@ entry( index = 0, label = "s2_4_4", - group = + group = """ 1 R!H u0 {2,[S,D,T,B]} {4,[S,D,T,B]} {5,[S,D,T,B]} 2 R!H u0 {1,[S,D,T,B]} {3,[S,D,T,B]} {6,[S,D,T,B]} @@ -2832,7 +2832,7 @@ """, thermo = None, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -2841,7 +2841,7 @@ entry( index = 72, label = "s2_4_4_ane", - group = + group = """ 1 R!H u0 {2,S} {4,S} {5,S} 2 R!H u0 {1,S} {3,S} {6,S} @@ -2857,7 +2857,7 @@ S298 = (246.529,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s2_4_4_ane from Bicyclics_QM_190_isomorphic library. """, @@ -2869,7 +2869,7 @@ group = "OR{s2_4_4_ene_1, s2_4_4_ene_m}", thermo = None, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -2878,7 +2878,7 @@ entry( index = 73, label = "s2_4_4_ene_1", - group = + group = """ 1 R!H u0 {2,S} {3,S} {5,S} 2 R!H u0 {1,S} {4,S} {6,S} @@ -2894,7 +2894,7 @@ S298 = (249.266,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s2_4_4_ene_1 from Bicyclics_QM_190_isomorphic library. """, @@ -2903,7 +2903,7 @@ entry( index = 74, label = "s2_4_4_ene_m", - group = + group = """ 1 R!H u0 {2,D} {4,S} {6,S} 2 R!H u0 {1,D} {3,S} {5,S} @@ -2919,7 +2919,7 @@ S298 = (58.64,'cal/(mol*K)'), ), shortDesc = u"""""", - longDesc = + longDesc = u""" Wiberg, K. Angew. Chem., Int. Ed. Engl. 1986, 25, 312 1986 ab initio S, Cp from PM7 calculation """, @@ -2928,7 +2928,7 @@ entry( index = 0, label = "s2_4_5", - group = + group = """ 1 * R!H u0 {2,[S,D,T,B]} {3,[S,D,T,B]} {5,[S,D,T,B]} 2 R!H u0 {1,[S,D,T,B]} {4,[S,D,T,B]} {6,[S,D,T,B]} @@ -2940,7 +2940,7 @@ """, thermo = None, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -2949,7 +2949,7 @@ entry( index = 75, label = "s2_4_5_ane", - group = + group = """ 1 * R!H u0 {2,S} {3,S} {5,S} 2 R!H u0 {1,S} {4,S} {6,S} @@ -2966,7 +2966,7 @@ S298 = (222.223,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s2_4_5_ane from Bicyclics_QM_190_isomorphic library. """, @@ -2978,7 +2978,7 @@ group = "OR{s2_4_5_ene_0, s2_4_5_ene_1}", thermo = None, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -2987,7 +2987,7 @@ entry( index = 76, label = "s2_4_5_ene_0", - group = + group = """ 1 * R!H u0 {2,S} {4,S} {6,D} 2 R!H u0 {1,S} {3,S} {5,S} @@ -3004,7 +3004,7 @@ S298 = (60.95,'cal/(mol*K)'), ), shortDesc = u"""""", - longDesc = + longDesc = u""" Fitted from species product25 from vinylCPD_H library. """, @@ -3013,7 +3013,7 @@ entry( index = 76, label = "s2_4_5_ene_1", - group = + group = """ 1 * R!H u0 {2,S} {3,S} {6,S} 2 R!H u0 {1,S} {4,S} {5,S} @@ -3030,7 +3030,7 @@ S298 = (229.455,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s2_4_5_ene_1 from Bicyclics_QM_190_isomorphic library. """, @@ -3042,7 +3042,7 @@ group = "OR{s2_4_5_diene_0_3, s2_4_5_diene_1_5, s2_4_5_diene_4_6}", thermo = None, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -3051,7 +3051,7 @@ entry( index = 76, label = "s2_4_5_diene_0_3", - group = + group = """ 1 * R!H u0 {2,S} {3,S} {5,D} 2 R!H u0 {1,S} {4,S} {6,D} @@ -3068,7 +3068,7 @@ S298 = (247.242,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s2_4_5_diene_0_3 from Bicyclics_QM_190_isomorphic library. """, @@ -3077,7 +3077,7 @@ entry( index = 76, label = "s2_4_5_diene_1_5", - group = + group = """ 1 * R!H u0 {2,S} {3,S} {6,S} 2 R!H u0 {1,S} {4,S} {5,S} @@ -3094,7 +3094,7 @@ S298 = (62.16,'cal/(mol*K)'), ), shortDesc = u"""""", - longDesc = + longDesc = u""" Fitted from species product45 from vinylCPD_H library. """, @@ -3103,7 +3103,7 @@ entry( index = 76, label = "s2_4_5_diene_4_6", - group = + group = """ 1 * R!H u0 {2,S} {3,D} {6,S} 2 R!H u0 {1,S} {4,D} {5,S} @@ -3120,7 +3120,7 @@ S298 = (261.07,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s2_4_5_diene_4_6 from Bicyclics_QM_190_isomorphic library. """, @@ -3129,7 +3129,7 @@ entry( index = 0, label = "s2_4_6", - group = + group = """ 1 R!H u0 {2,[S,D,T,B]} {3,[S,D,T,B]} {6,[S,D,T,B]} 2 R!H u0 {1,[S,D,T,B]} {4,[S,D,T,B]} {5,[S,D,T,B]} @@ -3142,7 +3142,7 @@ """, thermo = None, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -3151,7 +3151,7 @@ entry( index = 77, label = "s2_4_6_ane", - group = + group = """ 1 R!H u0 {2,S} {3,S} {6,S} 2 R!H u0 {1,S} {4,S} {5,S} @@ -3169,7 +3169,7 @@ S298 = (204.981,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s2_4_6_ane from Bicyclics_QM_190_isomorphic library. """, @@ -3181,7 +3181,7 @@ group = "OR{s2_4_6_ene_1, s2_4_6_ene_2, s2_4_6_ene_6}", thermo = None, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -3190,7 +3190,7 @@ entry( index = 78, label = "s2_4_6_ene_1", - group = + group = """ 1 R!H u0 {2,S} {3,S} {5,S} 2 R!H u0 {1,S} {4,S} {6,S} @@ -3208,7 +3208,7 @@ S298 = (210.041,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s2_4_6_ene_1 from Bicyclics_QM_190_isomorphic library. """, @@ -3217,7 +3217,7 @@ entry( index = 79, label = "s2_4_6_ene_2", - group = + group = """ 1 R!H u0 {2,S} {4,S} {6,S} 2 R!H u0 {1,S} {3,S} {5,S} @@ -3235,7 +3235,7 @@ S298 = (217.246,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s2_4_6_ene_2 from Bicyclics_QM_190_isomorphic library. """, @@ -3244,7 +3244,7 @@ entry( index = 79, label = "s2_4_6_ene_6", - group = + group = """ 1 R!H u0 {2,S} {4,S} {5,S} 2 R!H u0 {1,S} {3,S} {6,S} @@ -3262,7 +3262,7 @@ S298 = (206.929,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s2_4_6_ene_6 from Bicyclics_QM_190_isomorphic library. """, @@ -3274,7 +3274,7 @@ group = "OR{s2_4_6_diene_1_3, s2_4_6_diene_1_6, s2_4_6_diene_2_6, s2_4_6_diene_5_7}", thermo = None, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -3283,7 +3283,7 @@ entry( index = 180, label = "s2_4_6_diene_1_3", - group = + group = """ 1 R!H u0 {2,S} {3,S} {6,S} 2 R!H u0 {1,S} {4,S} {5,S} @@ -3301,7 +3301,7 @@ S298 = (230.904,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s2_4_6_diene_1_3 from Bicyclics_QM_190_isomorphic library. """, @@ -3310,7 +3310,7 @@ entry( index = 181, label = "s2_4_6_diene_1_6", - group = + group = """ 1 R!H u0 {2,S} {4,S} {6,S} 2 R!H u0 {1,S} {3,S} {5,S} @@ -3328,7 +3328,7 @@ S298 = (221.861,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s2_4_6_diene_1_6 from Bicyclics_QM_190_isomorphic library. """, @@ -3337,7 +3337,7 @@ entry( index = 182, label = "s2_4_6_diene_2_6", - group = + group = """ 1 R!H u0 {2,S} {4,S} {5,S} 2 R!H u0 {1,S} {3,S} {6,S} @@ -3355,7 +3355,7 @@ S298 = (218.773,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s2_4_6_diene_2_6 from Bicyclics_QM_190_isomorphic library. """, @@ -3364,7 +3364,7 @@ entry( index = 182, label = "s2_4_6_diene_5_7", - group = + group = """ 1 R!H u0 {2,S} {4,D} {6,S} 2 R!H u0 {1,S} {3,D} {5,S} @@ -3382,7 +3382,7 @@ S298 = (250.961,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s2_4_6_diene_5_7 from Bicyclics_QM_190_isomorphic library. """, @@ -3391,7 +3391,7 @@ entry( index = 183, label = "s2_4_6_ben", - group = + group = """ 1 R!H u0 {2,B} {4,S} {5,B} 2 R!H u0 {1,B} {3,S} {6,B} @@ -3409,7 +3409,7 @@ S298 = (117.954,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s2_4_6_ben from Bicyclics_QM_190_isomorphic library. """, @@ -3418,7 +3418,7 @@ entry( index = 0, label = "s2_5_5", - group = + group = """ 1 R!H u0 {2,[S,D,T,B]} {3,[S,D,T,B]} {5,[S,D,T,B]} 2 R!H u0 {1,[S,D,T,B]} {4,[S,D,T,B]} {6,[S,D,T,B]} @@ -3431,7 +3431,7 @@ """, thermo = None, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -3440,7 +3440,7 @@ entry( index = 80, label = "s2_5_5_ane", - group = + group = """ 1 R!H u0 {2,S} {3,S} {5,S} 2 R!H u0 {1,S} {4,S} {6,S} @@ -3458,7 +3458,7 @@ S298 = (198.831,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s2_5_5_ane from Bicyclics_QM_190_isomorphic library. """, @@ -3470,7 +3470,7 @@ group = "OR{s2_5_5_ene_0, s2_5_5_ene_1, s2_5_5_ene_m}", thermo = None, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -3479,7 +3479,7 @@ entry( index = 81, label = "s2_5_5_ene_0", - group = + group = """ 1 R!H u0 {2,S} {3,S} {4,S} 2 R!H u0 {1,S} {5,D} {6,S} @@ -3497,7 +3497,7 @@ S298 = (209.932,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s2_5_5_ene_0 from Bicyclics_QM_190_isomorphic library. """, @@ -3506,7 +3506,7 @@ entry( index = 82, label = "s2_5_5_ene_1", - group = + group = """ 1 R!H u0 {2,S} {4,S} {5,S} 2 R!H u0 {1,S} {3,S} {6,S} @@ -3524,7 +3524,7 @@ S298 = (213.583,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s2_5_5_ene_1 from Bicyclics_QM_190_isomorphic library. """, @@ -3533,7 +3533,7 @@ entry( index = 83, label = "s2_5_5_ene_m", - group = + group = """ 1 R!H u0 {2,D} {3,S} {5,S} 2 R!H u0 {1,D} {4,S} {6,S} @@ -3551,7 +3551,7 @@ S298 = (204.403,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s2_5_5_ene_m from Bicyclics_QM_190_isomorphic library. """, @@ -3563,7 +3563,7 @@ group = "OR{s2_5_5_diene_0_2, s2_5_5_diene_0_3, s2_5_5_diene_m_2, s2_5_5_diene_0_4, s2_5_5_diene_0_5, s2_5_5_diene_0_6, s2_5_5_diene_1_5, s2_5_5_diene_1_6}", thermo = None, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -3572,7 +3572,7 @@ entry( index = 84, label = "s2_5_5_diene_0_2", - group = + group = """ 1 R!H u0 {2,S} {3,S} {4,S} 2 R!H u0 {1,S} {5,S} {6,D} @@ -3590,7 +3590,7 @@ S298 = (234.449,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s2_5_5_diene_0_2 from Bicyclics_QM_190_isomorphic library. """, @@ -3599,7 +3599,7 @@ entry( index = 85, label = "s2_5_5_diene_0_3", - group = + group = """ 1 R!H u0 {2,S} {4,D} {5,S} 2 R!H u0 {1,S} {3,D} {6,S} @@ -3617,7 +3617,7 @@ S298 = (224.084,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s2_5_5_diene_0_3 from Bicyclics_QM_190_isomorphic library. """, @@ -3626,7 +3626,7 @@ entry( index = 86, label = "s2_5_5_diene_m_2", - group = + group = """ 1 R!H u0 {2,D} {3,S} {5,S} 2 R!H u0 {1,D} {4,S} {6,S} @@ -3644,7 +3644,7 @@ S298 = (226.061,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s2_5_5_diene_m_2 from Bicyclics_QM_190_isomorphic library. """, @@ -3653,7 +3653,7 @@ entry( index = 87, label = "s2_5_5_diene_0_4", - group = + group = """ 1 R!H u0 {2,S} {3,D} {4,S} 2 R!H u0 {1,S} {5,D} {6,S} @@ -3671,7 +3671,7 @@ S298 = (233.918,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s2_5_5_diene_0_4 from Bicyclics_QM_190_isomorphic library. """, @@ -3680,7 +3680,7 @@ entry( index = 88, label = "s2_5_5_diene_0_5", - group = + group = """ 1 R!H u0 {2,S} {3,S} {6,S} 2 R!H u0 {1,S} {4,D} {5,S} @@ -3698,7 +3698,7 @@ S298 = (215.235,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s2_5_5_diene_0_5 from Bicyclics_QM_190_isomorphic library. """, @@ -3707,7 +3707,7 @@ entry( index = 89, label = "s2_5_5_diene_0_6", - group = + group = """ 1 R!H u0 {2,S} {4,S} {6,S} 2 R!H u0 {1,S} {3,S} {5,D} @@ -3725,7 +3725,7 @@ S298 = (225.35,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s2_5_5_diene_0_6 from Bicyclics_QM_190_isomorphic library. """, @@ -3734,7 +3734,7 @@ entry( index = 90, label = "s2_5_5_diene_1_5", - group = + group = """ 1 R!H u0 {2,S} {3,S} {5,S} 2 R!H u0 {1,S} {4,S} {6,S} @@ -3752,7 +3752,7 @@ S298 = (213.858,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s2_5_5_diene_1_5 from Bicyclics_QM_190_isomorphic library. """, @@ -3761,7 +3761,7 @@ entry( index = 91, label = "s2_5_5_diene_1_6", - group = + group = """ 1 R!H u0 {2,S} {3,S} {4,S} 2 R!H u0 {1,S} {5,S} {6,S} @@ -3779,7 +3779,7 @@ S298 = (222.397,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s2_5_5_diene_1_6 from Bicyclics_QM_190_isomorphic library. """, @@ -3791,7 +3791,7 @@ group = "OR{s2_5_5_tetraene_0_2_4_6}", thermo = None, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -3800,7 +3800,7 @@ entry( index = 84, label = "s2_5_5_tetraene_0_2_4_6", - group = + group = """ 1 R!H u0 {2,S} {3,S} {4,D} 2 R!H u0 {1,S} {5,D} {6,S} @@ -3818,7 +3818,7 @@ S298 = (289.394,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s2_5_5_tetraene_0_2_4_6 from Bicyclics_QM_190_isomorphic library. """, @@ -3827,7 +3827,7 @@ entry( index = 0, label = "s2_5_6", - group = + group = """ 1 * R!H u0 {2,[S,D,T,B]} {4,[S,D,T,B]} {5,[S,D,T,B]} 2 R!H u0 {1,[S,D,T,B]} {3,[S,D,T,B]} {6,[S,D,T,B]} @@ -3841,7 +3841,7 @@ """, thermo = None, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -3850,7 +3850,7 @@ entry( index = 92, label = "s2_5_6_ane", - group = + group = """ 1 * R!H u0 {2,S} {4,S} {5,S} 2 R!H u0 {1,S} {3,S} {6,S} @@ -3869,7 +3869,7 @@ S298 = (191.783,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s2_5_6_ane from Bicyclics_QM_190_isomorphic library. """, @@ -3881,7 +3881,7 @@ group = "OR{s2_5_6_ene_0, s2_5_6_ene_1, s2_5_6_ene_m, s2_5_6_ene_2, s2_5_6_ene_5, s2_5_6_ene_6}", thermo = None, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -3890,7 +3890,7 @@ entry( index = 93, label = "s2_5_6_ene_0", - group = + group = """ 1 * R!H u0 {2,S} {3,S} {5,S} 2 R!H u0 {1,S} {4,D} {6,S} @@ -3909,7 +3909,7 @@ S298 = (190.173,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s2_5_6_ene_0 from Bicyclics_QM_190_isomorphic library. """, @@ -3918,7 +3918,7 @@ entry( index = 94, label = "s2_5_6_ene_1", - group = + group = """ 1 * R!H u0 {2,S} {4,S} {6,S} 2 R!H u0 {1,S} {3,S} {5,S} @@ -3937,7 +3937,7 @@ S298 = (193.573,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s2_5_6_ene_1 from Bicyclics_QM_190_isomorphic library. """, @@ -3946,7 +3946,7 @@ entry( index = 95, label = "s2_5_6_ene_m", - group = + group = """ 1 * R!H u0 {2,D} {5,S} {6,S} 2 R!H u0 {1,D} {3,S} {4,S} @@ -3965,7 +3965,7 @@ S298 = (188.699,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s2_5_6_ene_m from Bicyclics_QM_190_isomorphic library. """, @@ -3974,7 +3974,7 @@ entry( index = 96, label = "s2_5_6_ene_2", - group = + group = """ 1 * R!H u0 {2,S} {5,S} {6,S} 2 R!H u0 {1,S} {3,S} {4,S} @@ -3993,7 +3993,7 @@ S298 = (190.136,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s2_5_6_ene_2 from Bicyclics_QM_190_isomorphic library. """, @@ -4002,7 +4002,7 @@ entry( index = 97, label = "s2_5_6_ene_5", - group = + group = """ 1 * R!H u0 {2,S} {3,D} {6,S} 2 R!H u0 {1,S} {4,S} {5,S} @@ -4021,7 +4021,7 @@ S298 = (191.696,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s2_5_6_ene_5 from Bicyclics_QM_190_isomorphic library. """, @@ -4030,7 +4030,7 @@ entry( index = 98, label = "s2_5_6_ene_6", - group = + group = """ 1 * R!H u0 {2,S} {4,S} {6,S} 2 R!H u0 {1,S} {3,S} {5,S} @@ -4049,7 +4049,7 @@ S298 = (192.941,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s2_5_6_ene_6 from Bicyclics_QM_190_isomorphic library. """, @@ -4061,7 +4061,7 @@ group = "OR{s2_5_6_diene_m_1, s2_5_6_diene_m_2, s2_5_6_diene_m_7, s2_5_6_diene_0_2, s2_5_6_diene_0_3, s2_5_6_diene_0_4, s2_5_6_diene_0_5, s2_5_6_diene_0_6, s2_5_6_diene_0_7, s2_5_6_diene_1_3, s2_5_6_diene_1_5, s2_5_6_diene_1_6, s2_5_6_diene_1_7, s2_5_6_diene_1_8, s2_5_6_diene_2_5, s2_5_6_diene_2_6, s2_5_6_diene_5_7, s2_5_6_diene_5_8}", thermo = None, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -4070,7 +4070,7 @@ entry( index = 99, label = "s2_5_6_diene_m_1", - group = + group = """ 1 * R!H u0 {2,D} {4,S} {6,S} 2 R!H u0 {1,D} {3,S} {5,S} @@ -4089,7 +4089,7 @@ S298 = (210.302,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s2_5_6_diene_m_1 from Bicyclics_QM_190_isomorphic library. """, @@ -4098,7 +4098,7 @@ entry( index = 100, label = "s2_5_6_diene_m_2", - group = + group = """ 1 * R!H u0 {2,D} {3,S} {6,S} 2 R!H u0 {1,D} {4,S} {5,S} @@ -4117,7 +4117,7 @@ S298 = (193.491,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s2_5_6_diene_m_2 from Bicyclics_QM_190_isomorphic library. """, @@ -4126,7 +4126,7 @@ entry( index = 101, label = "s2_5_6_diene_m_7", - group = + group = """ 1 * R!H u0 {2,D} {3,S} {5,S} 2 R!H u0 {1,D} {4,S} {6,S} @@ -4145,7 +4145,7 @@ S298 = (204.962,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s2_5_6_diene_m_7 from Bicyclics_QM_190_isomorphic library. """, @@ -4154,7 +4154,7 @@ entry( index = 102, label = "s2_5_6_diene_0_2", - group = + group = """ 1 * R!H u0 {2,S} {4,S} {6,D} 2 R!H u0 {1,S} {3,S} {5,S} @@ -4173,7 +4173,7 @@ S298 = (206.507,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s2_5_6_diene_0_2 from Bicyclics_QM_190_isomorphic library. """, @@ -4182,7 +4182,7 @@ entry( index = 103, label = "s2_5_6_diene_0_3", - group = + group = """ 1 * R!H u0 {2,S} {3,S} {6,S} 2 R!H u0 {1,S} {4,D} {5,S} @@ -4201,7 +4201,7 @@ S298 = (204.632,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s2_5_6_diene_0_3 from Bicyclics_QM_190_isomorphic library. """, @@ -4210,7 +4210,7 @@ entry( index = 104, label = "s2_5_6_diene_0_4", - group = + group = """ 1 * R!H u0 {2,S} {4,D} {5,S} 2 R!H u0 {1,S} {3,D} {6,S} @@ -4229,7 +4229,7 @@ S298 = (207.57,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s2_5_6_diene_0_4 from Bicyclics_QM_190_isomorphic library. """, @@ -4238,7 +4238,7 @@ entry( index = 105, label = "s2_5_6_diene_0_5", - group = + group = """ 1 * R!H u0 {2,S} {4,S} {5,D} 2 R!H u0 {1,S} {3,D} {6,S} @@ -4257,7 +4257,7 @@ S298 = (211.109,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s2_5_6_diene_0_5 from Bicyclics_QM_190_isomorphic library. """, @@ -4266,7 +4266,7 @@ entry( index = 106, label = "s2_5_6_diene_0_6", - group = + group = """ 1 * R!H u0 {2,S} {4,S} {6,S} 2 R!H u0 {1,S} {3,D} {5,S} @@ -4285,7 +4285,7 @@ S298 = (196.684,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s2_5_6_diene_0_6 from Bicyclics_QM_190_isomorphic library. """, @@ -4294,7 +4294,7 @@ entry( index = 107, label = "s2_5_6_diene_0_7", - group = + group = """ 1 * R!H u0 {2,S} {3,S} {6,S} 2 R!H u0 {1,S} {4,S} {5,D} @@ -4313,7 +4313,7 @@ S298 = (207.242,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s2_5_6_diene_0_7 from Bicyclics_QM_190_isomorphic library. """, @@ -4322,7 +4322,7 @@ entry( index = 108, label = "s2_5_6_diene_1_3", - group = + group = """ 1 * R!H u0 {2,S} {5,S} {6,S} 2 R!H u0 {1,S} {3,S} {4,S} @@ -4341,7 +4341,7 @@ S298 = (222.284,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s2_5_6_diene_1_3 from Bicyclics_QM_190_isomorphic library. """, @@ -4350,7 +4350,7 @@ entry( index = 109, label = "s2_5_6_diene_1_5", - group = + group = """ 1 * R!H u0 {2,S} {4,S} {5,S} 2 R!H u0 {1,S} {3,D} {6,S} @@ -4369,7 +4369,7 @@ S298 = (201.962,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s2_5_6_diene_1_5 from Bicyclics_QM_190_isomorphic library. """, @@ -4378,7 +4378,7 @@ entry( index = 110, label = "s2_5_6_diene_1_6", - group = + group = """ 1 * R!H u0 {2,S} {4,S} {6,S} 2 R!H u0 {1,S} {3,S} {5,S} @@ -4397,7 +4397,7 @@ S298 = (193.829,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s2_5_6_diene_1_6 from Bicyclics_QM_190_isomorphic library. """, @@ -4406,7 +4406,7 @@ entry( index = 111, label = "s2_5_6_diene_1_7", - group = + group = """ 1 * R!H u0 {2,S} {4,S} {5,S} 2 R!H u0 {1,S} {3,S} {6,S} @@ -4425,7 +4425,7 @@ S298 = (201.065,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s2_5_6_diene_1_7 from Bicyclics_QM_190_isomorphic library. """, @@ -4434,7 +4434,7 @@ entry( index = 112, label = "s2_5_6_diene_1_8", - group = + group = """ 1 * R!H u0 {2,S} {3,S} {6,S} 2 R!H u0 {1,S} {4,D} {5,S} @@ -4453,7 +4453,7 @@ S298 = (45.3,'cal/(mol*K)'), ), shortDesc = u"""""", - longDesc = + longDesc = u""" Copied from entry: 2.3.3a.7a-tetrahydro-1H-indene """, @@ -4462,7 +4462,7 @@ entry( index = 113, label = "s2_5_6_diene_2_5", - group = + group = """ 1 * R!H u0 {2,S} {5,S} {6,S} 2 R!H u0 {1,S} {3,S} {4,D} @@ -4481,7 +4481,7 @@ S298 = (198.571,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s2_5_6_diene_2_5 from Bicyclics_QM_190_isomorphic library. """, @@ -4490,7 +4490,7 @@ entry( index = 114, label = "s2_5_6_diene_2_6", - group = + group = """ 1 * R!H u0 {2,S} {4,S} {5,S} 2 R!H u0 {1,S} {3,S} {6,S} @@ -4509,7 +4509,7 @@ S298 = (191.089,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s2_5_6_diene_2_6 from Bicyclics_QM_190_isomorphic library. """, @@ -4518,7 +4518,7 @@ entry( index = 115, label = "s2_5_6_diene_5_7", - group = + group = """ 1 * R!H u0 {2,S} {3,S} {4,S} 2 R!H u0 {1,S} {5,S} {6,D} @@ -4537,7 +4537,7 @@ S298 = (210.982,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s2_5_6_diene_5_7 from Bicyclics_QM_190_isomorphic library. """, @@ -4546,7 +4546,7 @@ entry( index = 116, label = "s2_5_6_diene_5_8", - group = + group = """ 1 * R!H u0 {2,S} {3,D} {5,S} 2 R!H u0 {1,S} {4,D} {6,S} @@ -4565,7 +4565,7 @@ S298 = (201.108,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s2_5_6_diene_5_8 from Bicyclics_QM_190_isomorphic library. """, @@ -4577,7 +4577,7 @@ group = "OR{s2_5_6_triene_0_2_6, s2_5_6_triene_0_2_7, s2_5_6_triene_0_3_7, s2_5_6_triene_1_3_5, s2_5_6_triene_1_3_6, s2_5_6_triene_1_6_8, s2_5_6_triene_2_5_7, s2_5_6_triene_m_1_7, s2_5_6_triene_m_2_6}", thermo = None, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -4586,7 +4586,7 @@ entry( index = 99, label = "s2_5_6_triene_0_2_6", - group = + group = """ 1 * R!H u0 {2,S} {3,S} {6,D} 2 R!H u0 {1,S} {4,S} {5,S} @@ -4605,7 +4605,7 @@ S298 = (57.6932,'cal/(mol*K)'), ), shortDesc = u"""""", - longDesc = + longDesc = u""" Fitted from species pdt21 from C10H11 library. """, @@ -4614,7 +4614,7 @@ entry( index = 99, label = "s2_5_6_triene_0_2_7", - group = + group = """ 1 * R!H u0 {2,S} {4,S} {5,S} 2 R!H u0 {1,S} {3,D} {6,S} @@ -4633,7 +4633,7 @@ S298 = (60.4632,'cal/(mol*K)','+|-',1.24756), ), shortDesc = u"""""", - longDesc = + longDesc = u""" Fitted from species pdt21 from C10H11 library. Fitted from species pdt27 from C10H11 library. @@ -4644,7 +4644,7 @@ entry( index = 99, label = "s2_5_6_triene_0_3_7", - group = + group = """ 1 * R!H u0 {2,S} {4,D} {5,S} 2 R!H u0 {1,S} {3,S} {6,S} @@ -4663,7 +4663,7 @@ S298 = (58.2132,'cal/(mol*K)'), ), shortDesc = u"""""", - longDesc = + longDesc = u""" Fitted from species pdt32 from C10H11 library. """, @@ -4672,7 +4672,7 @@ entry( index = 99, label = "s2_5_6_triene_1_3_5", - group = + group = """ 1 * R!H u0 {2,S} {4,S} {6,S} 2 R!H u0 {1,S} {3,D} {5,S} @@ -4691,7 +4691,7 @@ S298 = (61.9332,'cal/(mol*K)'), ), shortDesc = u"""""", - longDesc = + longDesc = u""" Fitted from species pdt32 from C10H11 library. """, @@ -4700,7 +4700,7 @@ entry( index = 99, label = "s2_5_6_triene_1_3_6", - group = + group = """ 1 * R!H u0 {2,S} {3,S} {6,S} 2 R!H u0 {1,S} {4,S} {5,S} @@ -4719,7 +4719,7 @@ S298 = (49.8332,'cal/(mol*K)'), ), shortDesc = u"""""", - longDesc = + longDesc = u""" Fitted from species pdt32 from C10H11 library. """, @@ -4728,7 +4728,7 @@ entry( index = 99, label = "s2_5_6_triene_1_6_8", - group = + group = """ 1 * R!H u0 {2,S} {3,S} {5,S} 2 R!H u0 {1,S} {4,D} {6,S} @@ -4747,7 +4747,7 @@ S298 = (61.7232,'cal/(mol*K)'), ), shortDesc = u"""""", - longDesc = + longDesc = u""" Fitted from species pdt21 from C10H11 library. """, @@ -4756,7 +4756,7 @@ entry( index = 99, label = "s2_5_6_triene_2_5_7", - group = + group = """ 1 * R!H u0 {2,S} {3,S} {4,S} 2 R!H u0 {1,S} {5,D} {6,S} @@ -4775,7 +4775,7 @@ S298 = (57.6932,'cal/(mol*K)'), ), shortDesc = u"""""", - longDesc = + longDesc = u""" Fitted from species pdt21 from C10H11 library. """, @@ -4784,7 +4784,7 @@ entry( index = 99, label = "s2_5_6_triene_m_1_7", - group = + group = """ 1 * R!H u0 {2,D} {3,S} {6,S} 2 R!H u0 {1,D} {4,S} {5,S} @@ -4803,7 +4803,7 @@ S298 = (59.5532,'cal/(mol*K)'), ), shortDesc = u"""""", - longDesc = + longDesc = u""" Fitted from species pdt27 from C10H11 library. """, @@ -4812,7 +4812,7 @@ entry( index = 99, label = "s2_5_6_triene_m_2_6", - group = + group = """ 1 * R!H u0 {2,D} {3,S} {5,S} 2 R!H u0 {1,D} {4,S} {6,S} @@ -4831,7 +4831,7 @@ S298 = (58.0732,'cal/(mol*K)'), ), shortDesc = u"""""", - longDesc = + longDesc = u""" Fitted from species pdt27 from C10H11 library. """, @@ -4843,7 +4843,7 @@ group = "OR{s2_5_6_tetraene_1_3_5_7, s2_5_6_tetraene_1_3_5_8}", thermo = None, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -4852,7 +4852,7 @@ entry( index = 99, label = "s2_5_6_tetraene_1_3_5_7", - group = + group = """ 1 * R!H u0 {2,S} {4,S} {5,D} 2 R!H u0 {1,S} {3,S} {6,S} @@ -4871,7 +4871,7 @@ S298 = (60.39,'cal/(mol*K)'), ), shortDesc = u"""""", - longDesc = + longDesc = u""" Fitted from species pdt22 from C10H11 library. """, @@ -4880,7 +4880,7 @@ entry( index = 99, label = "s2_5_6_tetraene_1_3_5_8", - group = + group = """ 1 * R!H u0 {2,S} {5,S} {6,D} 2 R!H u0 {1,S} {3,S} {4,D} @@ -4899,7 +4899,7 @@ S298 = (58.88,'cal/(mol*K)'), ), shortDesc = u"""""", - longDesc = + longDesc = u""" Fitted from species 2HINDENE from C10H11 library. """, @@ -4908,7 +4908,7 @@ entry( index = 184, label = "s2_5_6_ben", - group = + group = """ 1 * R!H u0 {2,B} {3,S} {5,B} 2 R!H u0 {1,B} {4,S} {6,B} @@ -4927,7 +4927,7 @@ S298 = (96.7074,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s2_5_6_ben from Bicyclics_QM_190_isomorphic library. """, @@ -4936,7 +4936,7 @@ entry( index = 117, label = "s2_5_6_indene", - group = + group = """ 1 * R!H u0 {2,B} {3,S} {4,B} 2 R!H u0 {1,B} {5,S} {6,B} @@ -4955,7 +4955,7 @@ S298 = (33.08,'cal/(mol*K)'), ), shortDesc = u"""""", - longDesc = + longDesc = u""" Verevkin (2011), experimental, S and cp from PM7 """, @@ -4964,7 +4964,7 @@ entry( index = 0, label = "s2_5_7", - group = + group = """ 1 * R!H u0 {2,[S,D,T,B]} {4,[S,D,T,B]} {5,[S,D,T,B]} 2 R!H u0 {1,[S,D,T,B]} {3,[S,D,T,B]} {6,[S,D,T,B]} @@ -4979,7 +4979,7 @@ """, thermo = None, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -4991,7 +4991,7 @@ group = "OR{s2_5_7_triene_0_2_8, s2_5_7_triene_0_3_8, s2_5_7_triene_1_3_7, s2_5_7_triene_1_3_8, s2_5_7_triene_1_3_9, s2_5_7_triene_1_4_7}", thermo = None, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -5000,7 +5000,7 @@ entry( index = 118, label = "s2_5_7_triene_0_2_8", - group = + group = """ 1 * R!H u0 {2,S} {4,D} {6,S} 2 R!H u0 {1,S} {3,S} {5,S} @@ -5020,7 +5020,7 @@ S298 = (56.96,'cal/(mol*K)'), ), shortDesc = u"""""", - longDesc = + longDesc = u""" Fitted from species pdt29 from C10H11 library. """, @@ -5029,7 +5029,7 @@ entry( index = 118, label = "s2_5_7_triene_0_3_8", - group = + group = """ 1 * R!H u0 {2,S} {5,S} {6,S} 2 R!H u0 {1,S} {3,D} {4,S} @@ -5049,7 +5049,7 @@ S298 = (53.24,'cal/(mol*K)'), ), shortDesc = u"""""", - longDesc = + longDesc = u""" Fitted from species pdt29 from C10H11 library. """, @@ -5058,7 +5058,7 @@ entry( index = 118, label = "s2_5_7_triene_1_3_7", - group = + group = """ 1 * R!H u0 {2,S} {3,S} {4,S} 2 R!H u0 {1,S} {5,S} {6,S} @@ -5078,7 +5078,7 @@ S298 = (54.235,'cal/(mol*K)','+|-',0.296985), ), shortDesc = u"""""", - longDesc = + longDesc = u""" Fitted from species pdt8 from C10H11 library. Fitted from species pdt23 from C10H11 library. @@ -5088,7 +5088,7 @@ entry( index = 118, label = "s2_5_7_triene_1_3_8", - group = + group = """ 1 * R!H u0 {2,S} {3,S} {6,S} 2 R!H u0 {1,S} {4,S} {5,S} @@ -5108,7 +5108,7 @@ S298 = (51.8325,'cal/(mol*K)','+|-',9.6992), ), shortDesc = u"""""", - longDesc = + longDesc = u""" Fitted from species pdt8 from C10H11 library. Fitted from species pdt23 from C10H11 library. @@ -5120,7 +5120,7 @@ entry( index = 118, label = "s2_5_7_triene_1_3_9", - group = + group = """ 1 * R!H u0 {2,S} {3,S} {6,S} 2 R!H u0 {1,S} {4,S} {5,D} @@ -5140,7 +5140,7 @@ S298 = (56.96,'cal/(mol*K)'), ), shortDesc = u"""""", - longDesc = + longDesc = u""" Fitted from species pdt29 from C10H11 library. """, @@ -5149,7 +5149,7 @@ entry( index = 118, label = "s2_5_7_triene_1_4_7", - group = + group = """ 1 * R!H u0 {2,S} {4,S} {6,S} 2 R!H u0 {1,S} {3,S} {5,S} @@ -5169,7 +5169,7 @@ S298 = (52.13,'cal/(mol*K)'), ), shortDesc = u"""""", - longDesc = + longDesc = u""" Fitted from species pdt8 from C10H11 library. """, @@ -5181,7 +5181,7 @@ group = "OR{s2_5_7_tetraene_0_2_4_8, s2_5_7_tetraene_1_3_7_9, s2_5_7_tetraene_m_1_3_8}", thermo = None, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -5190,7 +5190,7 @@ entry( index = 118, label = "s2_5_7_tetraene_0_2_4_8", - group = + group = """ 1 * R!H u0 {2,S} {4,S} {6,S} 2 R!H u0 {1,S} {3,D} {5,S} @@ -5210,7 +5210,7 @@ S298 = (57.98,'cal/(mol*K)'), ), shortDesc = u"""""", - longDesc = + longDesc = u""" Fitted from species pdt31 from C10H11 library. """, @@ -5219,7 +5219,7 @@ entry( index = 118, label = "s2_5_7_tetraene_1_3_7_9", - group = + group = """ 1 * R!H u0 {2,S} {3,S} {5,S} 2 R!H u0 {1,S} {4,S} {6,D} @@ -5239,7 +5239,7 @@ S298 = (58.23,'cal/(mol*K)'), ), shortDesc = u"""""", - longDesc = + longDesc = u""" Fitted from species pdt30 from C10H11 library. """, @@ -5248,7 +5248,7 @@ entry( index = 118, label = "s2_5_7_tetraene_m_1_3_8", - group = + group = """ 1 * R!H u0 {2,D} {3,S} {6,S} 2 R!H u0 {1,D} {4,S} {5,S} @@ -5268,7 +5268,7 @@ S298 = (54.6,'cal/(mol*K)'), ), shortDesc = u"""""", - longDesc = + longDesc = u""" Fitted from species pdt35 from C10H11 library. """, @@ -5277,7 +5277,7 @@ entry( index = 0, label = "s2_6_6", - group = + group = """ 1 R!H u0 {2,[S,D,T,B]} {3,[S,D,T,B]} {6,[S,D,T,B]} 2 R!H u0 {1,[S,D,T,B]} {4,[S,D,T,B]} {5,[S,D,T,B]} @@ -5292,7 +5292,7 @@ """, thermo = None, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -5301,7 +5301,7 @@ entry( index = 118, label = "s2_6_6_ane", - group = + group = """ 1 R!H u0 {2,S} {3,S} {6,S} 2 R!H u0 {1,S} {4,S} {5,S} @@ -5321,7 +5321,7 @@ S298 = (158.965,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s2_6_6_ane from Bicyclics_QM_190_isomorphic library. """, @@ -5333,7 +5333,7 @@ group = "OR{s2_6_6_ene_0, s2_6_6_ene_1, s2_6_6_ene_2, s2_6_6_ene_m}", thermo = None, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -5342,7 +5342,7 @@ entry( index = 119, label = "s2_6_6_ene_0", - group = + group = """ 1 R!H u0 {2,S} {3,S} {5,S} 2 R!H u0 {1,S} {4,D} {6,S} @@ -5362,7 +5362,7 @@ S298 = (166.332,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s2_6_6_ene_0 from Bicyclics_QM_190_isomorphic library. """, @@ -5371,7 +5371,7 @@ entry( index = 120, label = "s2_6_6_ene_1", - group = + group = """ 1 R!H u0 {2,S} {3,S} {5,S} 2 R!H u0 {1,S} {4,S} {6,S} @@ -5391,7 +5391,7 @@ S298 = (169.342,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s2_6_6_ene_1 from Bicyclics_QM_190_isomorphic library. """, @@ -5400,7 +5400,7 @@ entry( index = 121, label = "s2_6_6_ene_2", - group = + group = """ 1 R!H u0 {2,S} {3,S} {4,S} 2 R!H u0 {1,S} {5,S} {6,S} @@ -5420,7 +5420,7 @@ S298 = (166.049,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s2_6_6_ene_2 from Bicyclics_QM_190_isomorphic library. """, @@ -5429,7 +5429,7 @@ entry( index = 122, label = "s2_6_6_ene_m", - group = + group = """ 1 R!H u0 {2,D} {5,S} {6,S} 2 R!H u0 {1,D} {3,S} {4,S} @@ -5449,7 +5449,7 @@ S298 = (154.144,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s2_6_6_ene_m from Bicyclics_QM_190_isomorphic library. """, @@ -5461,7 +5461,7 @@ group = "OR{s2_6_6_diene_m_1, s2_6_6_diene_m_2, s2_6_6_diene_0_2, s2_6_6_diene_0_3, s2_6_6_diene_0_4, s2_6_6_diene_0_5, s2_6_6_diene_0_6, s2_6_6_diene_0_7, s2_6_6_diene_0_8, s2_6_6_diene_1_3, s2_6_6_diene_1_6, s2_6_6_diene_1_7, s2_6_6_diene_1_8, s2_6_6_diene_2_7}", thermo = None, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -5470,7 +5470,7 @@ entry( index = 123, label = "s2_6_6_diene_m_1", - group = + group = """ 1 R!H u0 {2,D} {4,S} {6,S} 2 R!H u0 {1,D} {3,S} {5,S} @@ -5490,7 +5490,7 @@ S298 = (188.632,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s2_6_6_diene_m_1 from Bicyclics_QM_190_isomorphic library. """, @@ -5499,7 +5499,7 @@ entry( index = 124, label = "s2_6_6_diene_m_2", - group = + group = """ 1 R!H u0 {2,D} {5,S} {6,S} 2 R!H u0 {1,D} {3,S} {4,S} @@ -5519,7 +5519,7 @@ S298 = (167.901,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s2_6_6_diene_m_2 from Bicyclics_QM_190_isomorphic library. """, @@ -5528,7 +5528,7 @@ entry( index = 125, label = "s2_6_6_diene_0_2", - group = + group = """ 1 R!H u0 {2,S} {3,S} {5,S} 2 R!H u0 {1,S} {4,S} {6,D} @@ -5548,7 +5548,7 @@ S298 = (189.537,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s2_6_6_diene_0_2 from Bicyclics_QM_190_isomorphic library. """, @@ -5557,7 +5557,7 @@ entry( index = 126, label = "s2_6_6_diene_0_3", - group = + group = """ 1 R!H u0 {2,S} {4,S} {6,D} 2 R!H u0 {1,S} {3,S} {5,S} @@ -5577,7 +5577,7 @@ S298 = (178.832,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s2_6_6_diene_0_3 from Bicyclics_QM_190_isomorphic library. """, @@ -5586,7 +5586,7 @@ entry( index = 127, label = "s2_6_6_diene_0_4", - group = + group = """ 1 R!H u0 {2,S} {3,S} {5,D} 2 R!H u0 {1,S} {4,D} {6,S} @@ -5606,7 +5606,7 @@ S298 = (181.405,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s2_6_6_diene_0_4 from Bicyclics_QM_190_isomorphic library. """, @@ -5615,7 +5615,7 @@ entry( index = 128, label = "s2_6_6_diene_0_5", - group = + group = """ 1 R!H u0 {2,S} {3,S} {5,D} 2 R!H u0 {1,S} {4,D} {6,S} @@ -5635,7 +5635,7 @@ S298 = (180.245,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s2_6_6_diene_0_5 from Bicyclics_QM_190_isomorphic library. """, @@ -5644,7 +5644,7 @@ entry( index = 129, label = "s2_6_6_diene_0_6", - group = + group = """ 1 R!H u0 {2,S} {5,S} {6,D} 2 R!H u0 {1,S} {3,S} {4,S} @@ -5664,7 +5664,7 @@ S298 = (176.442,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s2_6_6_diene_0_6 from Bicyclics_QM_190_isomorphic library. """, @@ -5673,7 +5673,7 @@ entry( index = 130, label = "s2_6_6_diene_0_7", - group = + group = """ 1 R!H u0 {2,S} {4,S} {6,D} 2 R!H u0 {1,S} {3,S} {5,S} @@ -5693,7 +5693,7 @@ S298 = (173.573,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s2_6_6_diene_0_7 from Bicyclics_QM_190_isomorphic library. """, @@ -5702,7 +5702,7 @@ entry( index = 131, label = "s2_6_6_diene_0_8", - group = + group = """ 1 R!H u0 {2,S} {4,S} {6,D} 2 R!H u0 {1,S} {3,S} {5,S} @@ -5722,7 +5722,7 @@ S298 = (188.16,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s2_6_6_diene_0_8 from Bicyclics_QM_190_isomorphic library. """, @@ -5731,7 +5731,7 @@ entry( index = 132, label = "s2_6_6_diene_1_3", - group = + group = """ 1 R!H u0 {2,S} {5,S} {6,S} 2 R!H u0 {1,S} {3,S} {4,S} @@ -5751,7 +5751,7 @@ S298 = (182.032,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s2_6_6_diene_1_3 from Bicyclics_QM_190_isomorphic library. """, @@ -5760,7 +5760,7 @@ entry( index = 133, label = "s2_6_6_diene_1_6", - group = + group = """ 1 R!H u0 {2,S} {5,S} {6,S} 2 R!H u0 {1,S} {3,S} {4,S} @@ -5780,7 +5780,7 @@ S298 = (167.685,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s2_6_6_diene_1_6 from Bicyclics_QM_190_isomorphic library. """, @@ -5789,7 +5789,7 @@ entry( index = 134, label = "s2_6_6_diene_1_7", - group = + group = """ 1 R!H u0 {2,S} {4,S} {6,S} 2 R!H u0 {1,S} {3,S} {5,S} @@ -5809,7 +5809,7 @@ S298 = (167.365,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s2_6_6_diene_1_7 from Bicyclics_QM_190_isomorphic library. """, @@ -5818,7 +5818,7 @@ entry( index = 135, label = "s2_6_6_diene_1_8", - group = + group = """ 1 R!H u0 {2,S} {4,S} {5,S} 2 R!H u0 {1,S} {3,S} {6,S} @@ -5838,7 +5838,7 @@ S298 = (179.403,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s2_6_6_diene_1_8 from Bicyclics_QM_190_isomorphic library. """, @@ -5847,7 +5847,7 @@ entry( index = 136, label = "s2_6_6_diene_2_7", - group = + group = """ 1 R!H u0 {2,S} {4,S} {6,S} 2 R!H u0 {1,S} {3,S} {5,S} @@ -5867,7 +5867,7 @@ S298 = (171.725,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s2_6_6_diene_2_7 from Bicyclics_QM_190_isomorphic library. """, @@ -5879,7 +5879,7 @@ group = "OR{s2_6_6_triene_0_2_6, s2_6_6_triene_0_2_7, s2_6_6_triene_0_3_7, s2_6_6_triene_1_3_6, s2_6_6_triene_1_3_7}", thermo = None, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -5888,7 +5888,7 @@ entry( index = 123, label = "s2_6_6_triene_0_2_6", - group = + group = """ 1 R!H u0 {2,S} {4,S} {6,S} 2 R!H u0 {1,S} {3,S} {5,D} @@ -5908,7 +5908,7 @@ S298 = (54.74,'cal/(mol*K)'), ), shortDesc = u"""""", - longDesc = + longDesc = u""" Fitted from species pdt19 from C10H11 library. """, @@ -5917,7 +5917,7 @@ entry( index = 123, label = "s2_6_6_triene_0_2_7", - group = + group = """ 1 R!H u0 {2,S} {4,S} {6,S} 2 R!H u0 {1,S} {3,D} {5,S} @@ -5937,7 +5937,7 @@ S298 = (51.955,'cal/(mol*K)','+|-',2.95571), ), shortDesc = u"""""", - longDesc = + longDesc = u""" Fitted from species pdt19 from C10H11 library. Fitted from species pdt37 from C10H11 library. @@ -5947,7 +5947,7 @@ entry( index = 123, label = "s2_6_6_triene_0_3_7", - group = + group = """ 1 R!H u0 {2,S} {4,D} {6,S} 2 R!H u0 {1,S} {3,S} {5,S} @@ -5967,7 +5967,7 @@ S298 = (48.91,'cal/(mol*K)'), ), shortDesc = u"""""", - longDesc = + longDesc = u""" Fitted from species pdt37 from C10H11 library. """, @@ -5976,7 +5976,7 @@ entry( index = 123, label = "s2_6_6_triene_1_3_6", - group = + group = """ 1 R!H u0 {2,S} {3,S} {4,S} 2 R!H u0 {1,S} {5,S} {6,S} @@ -5996,7 +5996,7 @@ S298 = (54.59,'cal/(mol*K)'), ), shortDesc = u"""""", - longDesc = + longDesc = u""" Fitted from species pdt10bis from C10H11 library. """, @@ -6005,7 +6005,7 @@ entry( index = 123, label = "s2_6_6_triene_1_3_7", - group = + group = """ 1 R!H u0 {2,S} {4,S} {6,S} 2 R!H u0 {1,S} {3,S} {5,S} @@ -6025,7 +6025,7 @@ S298 = (52.44,'cal/(mol*K)','+|-',1.21622), ), shortDesc = u"""""", - longDesc = + longDesc = u""" Fitted from species pdt10bis from C10H11 library. Fitted from species pdt37 from C10H11 library. @@ -6038,7 +6038,7 @@ group = "OR{s2_6_6_tetraene_0_2_4_7, s2_6_6_tetraene_0_2_5_7, s2_6_6_tetraene_0_2_6_8, s2_6_6_tetraene_0_3_6_8, s2_6_6_tetraene_1_3_6_8}", thermo = None, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -6047,7 +6047,7 @@ entry( index = 123, label = "s2_6_6_tetraene_0_2_4_7", - group = + group = """ 1 R!H u0 {2,S} {3,S} {4,D} 2 R!H u0 {1,S} {5,D} {6,S} @@ -6067,7 +6067,7 @@ S298 = (53.93,'cal/(mol*K)'), ), shortDesc = u"""""", - longDesc = + longDesc = u""" Fitted from species pdt38 from C10H11 library. """, @@ -6076,7 +6076,7 @@ entry( index = 123, label = "s2_6_6_tetraene_0_2_5_7", - group = + group = """ 1 R!H u0 {2,S} {3,D} {5,S} 2 R!H u0 {1,S} {4,S} {6,D} @@ -6096,7 +6096,7 @@ S298 = (53.47,'cal/(mol*K)'), ), shortDesc = u"""""", - longDesc = + longDesc = u""" Fitted from species pdt26 from C10H11 library. """, @@ -6105,7 +6105,7 @@ entry( index = 123, label = "s2_6_6_tetraene_0_2_6_8", - group = + group = """ 1 R!H u0 {2,S} {3,S} {6,S} 2 R!H u0 {1,S} {4,D} {5,S} @@ -6125,7 +6125,7 @@ S298 = (58.74,'cal/(mol*K)','+|-',4.18607), ), shortDesc = u"""""", - longDesc = + longDesc = u""" Fitted from species pdt11 from C10H11 library. Fitted from species prod4 from naphthalene_H library. @@ -6135,7 +6135,7 @@ entry( index = 123, label = "s2_6_6_tetraene_0_3_6_8", - group = + group = """ 1 R!H u0 {2,S} {5,D} {6,S} 2 R!H u0 {1,S} {3,S} {4,S} @@ -6155,7 +6155,7 @@ S298 = (55.67,'cal/(mol*K)'), ), shortDesc = u"""""", - longDesc = + longDesc = u""" Fitted from species prod4 from naphthalene_H library. """, @@ -6164,7 +6164,7 @@ entry( index = 123, label = "s2_6_6_tetraene_1_3_6_8", - group = + group = """ 1 R!H u0 {2,S} {3,S} {4,S} 2 R!H u0 {1,S} {5,S} {6,S} @@ -6184,7 +6184,7 @@ S298 = (49.84,'cal/(mol*K)'), ), shortDesc = u"""""", - longDesc = + longDesc = u""" Fitted from species prod4 from naphthalene_H library. """, @@ -6193,7 +6193,7 @@ entry( index = 185, label = "s2_6_6_ben", - group = + group = """ 1 R!H u0 {2,B} {3,B} {5,S} 2 R!H u0 {1,B} {4,B} {6,S} @@ -6213,7 +6213,7 @@ S298 = (78.9822,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s2_6_6_ben from Bicyclics_QM_190_isomorphic library. """, @@ -6225,7 +6225,7 @@ group = "OR{s2_6_6_ben_ene_1, s2_6_6_ben_ene_2}", thermo = None, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -6234,7 +6234,7 @@ entry( index = 123, label = "s2_6_6_ben_ene_1", - group = + group = """ 1 R!H u0 {2,B} {3,S} {4,B} 2 R!H u0 {1,B} {5,B} {6,S} @@ -6254,7 +6254,7 @@ S298 = (87.3879,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s2_6_6_ben_ene_1 from Bicyclics_QM_190_isomorphic library. """, @@ -6263,7 +6263,7 @@ entry( index = 123, label = "s2_6_6_ben_ene_2", - group = + group = """ 1 R!H u0 {2,B} {4,B} {5,S} 2 R!H u0 {1,B} {3,S} {6,B} @@ -6283,7 +6283,7 @@ S298 = (35.91,'cal/(mol*K)'), ), shortDesc = u"""""", - longDesc = + longDesc = u""" Fitted from species pdt38 from C10H11 library. """, @@ -6292,7 +6292,7 @@ entry( index = 185, label = "s2_6_6_naphthalene", - group = + group = """ 1 R!H u0 {2,B} {3,B} {4,B} 2 R!H u0 {1,B} {5,B} {6,B} @@ -6312,7 +6312,7 @@ S298 = (-2.75,'cal/(mol*K)'), ), shortDesc = u"""""", - longDesc = + longDesc = u""" Fitted from species naphthalene from naphthalene_H library. """, @@ -6321,7 +6321,7 @@ entry( index = 0, label = "s3_4_4", - group = + group = """ 1 R!H u0 {3,[S,D,T,B]} {4,[S,D,T,B]} {5,[S,D,T,B]} 2 R!H u0 {3,[S,D,T,B]} {4,[S,D,T,B]} {5,[S,D,T,B]} @@ -6331,7 +6331,7 @@ """, thermo = None, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -6340,7 +6340,7 @@ entry( index = 137, label = "s3_4_4_ane", - group = + group = """ 1 R!H u0 {3,S} {4,S} {5,S} 2 R!H u0 {3,S} {4,S} {5,S} @@ -6355,7 +6355,7 @@ S298 = (243.588,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s3_4_4_ane from Bicyclics_QM_190_isomorphic library. """, @@ -6367,7 +6367,7 @@ group = "OR{s3_4_4_ene_0}", thermo = None, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -6376,7 +6376,7 @@ entry( index = 138, label = "s3_4_4_ene_0", - group = + group = """ 1 R!H u0 {3,S} {4,S} {5,D} 2 R!H u0 {3,S} {4,S} {5,S} @@ -6391,7 +6391,7 @@ S298 = (265.377,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s3_4_4_ene_0 from Bicyclics_QM_190_isomorphic library. """, @@ -6403,7 +6403,7 @@ group = "OR{s3_4_4_diene_0_2}", thermo = None, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -6412,7 +6412,7 @@ entry( index = 139, label = "s3_4_4_diene_0_2", - group = + group = """ 1 R!H u0 {3,S} {4,S} {5,D} 2 R!H u0 {3,D} {4,S} {5,S} @@ -6427,7 +6427,7 @@ S298 = (291.241,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s3_4_4_diene_0_2 from Bicyclics_QM_190_isomorphic library. """, @@ -6436,7 +6436,7 @@ entry( index = 0, label = "s3_4_5", - group = + group = """ 1 R!H u0 {3,[S,D,T,B]} {4,[S,D,T,B]} {6,[S,D,T,B]} 2 R!H u0 {3,[S,D,T,B]} {4,[S,D,T,B]} {5,[S,D,T,B]} @@ -6447,7 +6447,7 @@ """, thermo = None, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -6456,7 +6456,7 @@ entry( index = 140, label = "s3_4_5_ane", - group = + group = """ 1 R!H u0 {3,S} {4,S} {6,S} 2 R!H u0 {3,S} {4,S} {5,S} @@ -6472,7 +6472,7 @@ S298 = (231.443,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s3_4_5_ane from Bicyclics_QM_190_isomorphic library. """, @@ -6484,7 +6484,7 @@ group = "OR{s3_4_5_ene_0, s3_4_5_ene_1, s3_4_5_ene_3}", thermo = None, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -6493,7 +6493,7 @@ entry( index = 141, label = "s3_4_5_ene_0", - group = + group = """ 1 R!H u0 {3,S} {4,S} {6,D} 2 R!H u0 {3,S} {4,S} {5,S} @@ -6509,7 +6509,7 @@ S298 = (241.141,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s3_4_5_ene_0 from Bicyclics_QM_190_isomorphic library. """, @@ -6518,7 +6518,7 @@ entry( index = 142, label = "s3_4_5_ene_1", - group = + group = """ 1 R!H u0 {3,S} {4,S} {5,S} 2 R!H u0 {3,S} {4,S} {6,S} @@ -6534,7 +6534,7 @@ S298 = (234.403,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s3_4_5_ene_1 from Bicyclics_QM_190_isomorphic library. """, @@ -6543,7 +6543,7 @@ entry( index = 143, label = "s3_4_5_ene_3", - group = + group = """ 1 R!H u0 {3,D} {4,S} {6,S} 2 R!H u0 {3,S} {4,S} {5,S} @@ -6559,7 +6559,7 @@ S298 = (254.658,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s3_4_5_ene_3 from Bicyclics_QM_190_isomorphic library. """, @@ -6571,7 +6571,7 @@ group = "OR{s3_4_5_diene_0_2, s3_4_5_diene_0_3, s3_4_5_diene_1_3, s3_4_5_diene_3_4}", thermo = None, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -6580,7 +6580,7 @@ entry( index = 144, label = "s3_4_5_diene_0_2", - group = + group = """ 1 R!H u0 {3,S} {4,S} {6,D} 2 R!H u0 {3,S} {4,S} {5,D} @@ -6596,7 +6596,7 @@ S298 = (249.869,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s3_4_5_diene_0_2 from Bicyclics_QM_190_isomorphic library. """, @@ -6605,7 +6605,7 @@ entry( index = 145, label = "s3_4_5_diene_0_3", - group = + group = """ 1 R!H u0 {3,S} {4,S} {6,D} 2 R!H u0 {3,S} {4,D} {5,S} @@ -6621,7 +6621,7 @@ S298 = (275.729,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s3_4_5_diene_0_3 from Bicyclics_QM_190_isomorphic library. """, @@ -6630,7 +6630,7 @@ entry( index = 146, label = "s3_4_5_diene_1_3", - group = + group = """ 1 R!H u0 {3,S} {4,S} {5,S} 2 R!H u0 {3,D} {4,S} {6,S} @@ -6646,7 +6646,7 @@ S298 = (273.542,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s3_4_5_diene_1_3 from Bicyclics_QM_190_isomorphic library. """, @@ -6655,7 +6655,7 @@ entry( index = 147, label = "s3_4_5_diene_3_4", - group = + group = """ 1 R!H u0 {3,D} {4,S} {5,S} 2 R!H u0 {3,S} {4,D} {6,S} @@ -6671,7 +6671,7 @@ S298 = (276.231,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s3_4_5_diene_3_4 from Bicyclics_QM_190_isomorphic library. """, @@ -6680,7 +6680,7 @@ entry( index = 0, label = "s3_4_6", - group = + group = """ 1 R!H u0 {3,[S,D,T,B]} {4,[S,D,T,B]} {6,[S,D,T,B]} 2 R!H u0 {3,[S,D,T,B]} {4,[S,D,T,B]} {5,[S,D,T,B]} @@ -6692,7 +6692,7 @@ """, thermo = None, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -6701,7 +6701,7 @@ entry( index = 148, label = "s3_4_6_ane", - group = + group = """ 1 R!H u0 {3,S} {4,S} {6,S} 2 R!H u0 {3,S} {4,S} {5,S} @@ -6718,7 +6718,7 @@ S298 = (220.201,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s3_4_6_ane from Bicyclics_QM_190_isomorphic library. """, @@ -6730,7 +6730,7 @@ group = "OR{s3_4_6_ene_0, s3_4_6_ene_1, s3_4_6_ene_4}", thermo = None, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -6739,7 +6739,7 @@ entry( index = 149, label = "s3_4_6_ene_0", - group = + group = """ 1 R!H u0 {3,S} {4,S} {6,D} 2 R!H u0 {3,S} {4,S} {5,S} @@ -6756,7 +6756,7 @@ S298 = (215.635,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s3_4_6_ene_0 from Bicyclics_QM_190_isomorphic library. """, @@ -6765,7 +6765,7 @@ entry( index = 150, label = "s3_4_6_ene_1", - group = + group = """ 1 R!H u0 {3,S} {4,S} {6,S} 2 R!H u0 {3,S} {4,S} {5,S} @@ -6782,7 +6782,7 @@ S298 = (220.803,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s3_4_6_ene_1 from Bicyclics_QM_190_isomorphic library. """, @@ -6791,7 +6791,7 @@ entry( index = 151, label = "s3_4_6_ene_4", - group = + group = """ 1 R!H u0 {3,S} {4,S} {5,S} 2 R!H u0 {3,D} {4,S} {6,S} @@ -6808,7 +6808,7 @@ S298 = (220.251,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s3_4_6_ene_4 from Bicyclics_QM_190_isomorphic library. """, @@ -6820,7 +6820,7 @@ group = "OR{s3_4_6_diene_0_2, s3_4_6_diene_0_3, s3_4_6_diene_0_4, s3_4_6_diene_1_4, s3_4_6_diene_1_5}", thermo = None, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -6829,7 +6829,7 @@ entry( index = 152, label = "s3_4_6_diene_0_2", - group = + group = """ 1 R!H u0 {3,S} {4,S} {6,S} 2 R!H u0 {3,S} {4,S} {5,D} @@ -6846,7 +6846,7 @@ S298 = (237.586,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s3_4_6_diene_0_2 from Bicyclics_QM_190_isomorphic library. """, @@ -6855,7 +6855,7 @@ entry( index = 153, label = "s3_4_6_diene_0_3", - group = + group = """ 1 R!H u0 {3,S} {4,S} {5,D} 2 R!H u0 {3,S} {4,S} {6,D} @@ -6872,7 +6872,7 @@ S298 = (217.83,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s3_4_6_diene_0_3 from Bicyclics_QM_190_isomorphic library. """, @@ -6881,7 +6881,7 @@ entry( index = 154, label = "s3_4_6_diene_0_4", - group = + group = """ 1 R!H u0 {3,S} {4,D} {5,S} 2 R!H u0 {3,S} {4,S} {6,D} @@ -6898,7 +6898,7 @@ S298 = (253.297,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s3_4_6_diene_0_4 from Bicyclics_QM_190_isomorphic library. """, @@ -6907,7 +6907,7 @@ entry( index = 155, label = "s3_4_6_diene_1_4", - group = + group = """ 1 R!H u0 {3,S} {4,S} {5,S} 2 R!H u0 {3,D} {4,S} {6,S} @@ -6924,7 +6924,7 @@ S298 = (227.735,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s3_4_6_diene_1_4 from Bicyclics_QM_190_isomorphic library. """, @@ -6933,7 +6933,7 @@ entry( index = 156, label = "s3_4_6_diene_1_5", - group = + group = """ 1 R!H u0 {3,S} {4,S} {5,S} 2 R!H u0 {3,D} {4,S} {6,S} @@ -6950,7 +6950,7 @@ S298 = (240.272,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s3_4_6_diene_1_5 from Bicyclics_QM_190_isomorphic library. """, @@ -6959,7 +6959,7 @@ entry( index = 0, label = "s3_5_5", - group = + group = """ 1 R!H u0 {3,[S,D,T,B]} {4,[S,D,T,B]} {5,[S,D,T,B]} 2 R!H u0 {3,[S,D,T,B]} {6,[S,D,T,B]} {7,[S,D,T,B]} @@ -6971,7 +6971,7 @@ """, thermo = None, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -6980,7 +6980,7 @@ entry( index = 157, label = "s3_5_5_ane", - group = + group = """ 1 R!H u0 {3,S} {4,S} {5,S} 2 R!H u0 {3,S} {6,S} {7,S} @@ -6997,7 +6997,7 @@ S298 = (212.089,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s3_5_5_ane from Bicyclics_QM_190_isomorphic library. """, @@ -7009,7 +7009,7 @@ group = "OR{s3_5_5_ene_0, s3_5_5_ene_1, s3_5_5_ene_side, s3_5_5_ene_m}", thermo = None, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -7018,7 +7018,7 @@ entry( index = 158, label = "s3_5_5_ene_0", - group = + group = """ 1 R!H u0 {3,S} {4,S} {6,D} 2 R!H u0 {3,S} {5,S} {7,S} @@ -7035,7 +7035,7 @@ S298 = (58.32,'cal/(mol*K)','+|-',1.69706), ), shortDesc = u"""""", - longDesc = + longDesc = u""" Fitted from species product23 from vinylCPD_H library. Fitted from species product29 from vinylCPD_H library. @@ -7045,7 +7045,7 @@ entry( index = 158, label = "s3_5_5_ene_1", - group = + group = """ 1 R!H u0 {3,S} {5,S} {6,S} 2 R!H u0 {3,S} {4,S} {7,S} @@ -7062,7 +7062,7 @@ S298 = (218.255,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s3_5_5_ene_1 from Bicyclics_QM_190_isomorphic library. """, @@ -7071,7 +7071,7 @@ entry( index = 159, label = "s3_5_5_ene_side", - group = + group = """ 1 R!H u0 {3,S} {4,S} {6,S} 2 R!H u0 {4,S} {5,S} {7,S} @@ -7089,7 +7089,7 @@ S298 = (50.85,'cal/(mol*K)'), ), shortDesc = u"""""", - longDesc = + longDesc = u""" A.G. Vandeputte isodesmic reactions + B3LYP/cbsb7 S and cp, CHECK! """, @@ -7098,7 +7098,7 @@ entry( index = 159, label = "s3_5_5_ene_m", - group = + group = """ 1 R!H u0 {3,D} {5,S} {7,S} 2 R!H u0 {3,S} {4,S} {6,S} @@ -7115,7 +7115,7 @@ S298 = (58.92,'cal/(mol*K)'), ), shortDesc = u"""""", - longDesc = + longDesc = u""" Fitted from species product29 from vinylCPD_H library. """, @@ -7127,7 +7127,7 @@ group = "OR{s3_5_5_diene_1_4}", thermo = None, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -7136,7 +7136,7 @@ entry( index = 160, label = "s3_5_5_diene_1_4", - group = + group = """ 1 R!H u0 {3,S} {6,S} {7,S} 2 R!H u0 {3,S} {4,S} {5,S} @@ -7153,7 +7153,7 @@ S298 = (229.303,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s3_5_5_diene_1_4 from Bicyclics_QM_190_isomorphic library. """, @@ -7162,7 +7162,7 @@ entry( index = 0, label = "s3_5_6", - group = + group = """ 1 R!H u0 {3,[S,D,T,B]} {5,[S,D,T,B]} {6,[S,D,T,B]} 2 R!H u0 {3,[S,D,T,B]} {4,[S,D,T,B]} {7,[S,D,T,B]} @@ -7175,7 +7175,7 @@ """, thermo = None, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -7184,7 +7184,7 @@ entry( index = 161, label = "s3_5_6_ane", - group = + group = """ 1 R!H u0 {3,S} {5,S} {6,S} 2 R!H u0 {3,S} {4,S} {7,S} @@ -7202,19 +7202,73 @@ S298 = (196.089,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s3_5_6_ane from Bicyclics_QM_190_isomorphic library. """, ) +entry( + index = 194, + label = "s3_5_6_ane_hetero_O", + group = +""" +1 C u0 {3,S} {5,S} {6,S} +2 C u0 {3,S} {4,S} {7,S} +3 C u0 {1,S} {2,S} +4 C u0 {2,S} {5,S} +5 O u0 {1,S} {4,S} +6 C u0 {1,S} {8,S} +7 C u0 {2,S} {8,S} +8 * C u0 {6,S} {7,S} +""", + thermo = ThermoData( + Tdata=([300,400,500,600,800,1000,1500],'K'), + Cpdata=([-49.5772,-45.2254,-38.9842,-34.0806,-26.2113,-19.1964,-8.09629],'J/(mol*K)'), + H298=(39921.2,'J/mol'), + S298=(197.515,'J/(mol*K)') + ), + shortDesc = u"""Fitted from thermo library values""", + longDesc = +u""" +From my CBS-QB3 calculation. +""", +) + +entry( + index = 195, + label = "s3_5_6_ane_hetero_OO", + group = +""" +1 C u0 {3,S} {5,S} {6,S} +2 C u0 {3,S} {4,S} {7,S} +3 C u0 {1,S} {2,S} +4 O u0 {2,S} {5,S} +5 O u0 {1,S} {4,S} +6 C u0 {1,S} {8,S} +7 C u0 {2,S} {8,S} +8 * C u0 {6,S} {7,S} +""", + thermo = ThermoData( + Tdata=([300,400,500,600,800,1000,1500],'K'), + Cpdata=([-48.8349,-46.0622,-41.9256,-38.936,-32.9785,-26.5469,-14.3325],'J/(mol*K)'), + H298=(45268.6,'J/mol'), + S298=(204.174,'J/(mol*K)') + ), + shortDesc = u"""Fitted from thermo library values""", + longDesc = +u""" +From my CBS-QB3 calculation. +""", +) + entry( index = 0, label = "s3_5_6_ene", group = "OR{s3_5_6_ene_1, s3_5_6_ene_5}", thermo = None, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -7223,7 +7277,7 @@ entry( index = 162, label = "s3_5_6_ene_1", - group = + group = """ 1 R!H u0 {3,S} {4,S} {7,S} 2 R!H u0 {3,S} {5,S} {6,S} @@ -7241,7 +7295,7 @@ S298 = (201.64,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s3_5_6_ene_1 from Bicyclics_QM_190_isomorphic library. """, @@ -7250,7 +7304,7 @@ entry( index = 163, label = "s3_5_6_ene_5", - group = + group = """ 1 R!H u0 {3,S} {4,S} {7,S} 2 R!H u0 {3,S} {5,S} {6,S} @@ -7268,7 +7322,7 @@ S298 = (198.184,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s3_5_6_ene_5 from Bicyclics_QM_190_isomorphic library. """, @@ -7280,7 +7334,7 @@ group = "OR{s3_5_6_diene_1_5}", thermo = None, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -7289,7 +7343,7 @@ entry( index = 164, label = "s3_5_6_diene_1_5", - group = + group = """ 1 R!H u0 {3,S} {4,S} {6,S} 2 R!H u0 {3,S} {5,S} {7,S} @@ -7307,7 +7361,7 @@ S298 = (209.421,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s3_5_6_diene_1_5 from Bicyclics_QM_190_isomorphic library. """, @@ -7316,7 +7370,7 @@ entry( index = 0, label = "s3_6_6", - group = + group = """ 1 R!H u0 {3,[S,D,T,B]} {6,[S,D,T,B]} {7,[S,D,T,B]} 2 R!H u0 {3,[S,D,T,B]} {4,[S,D,T,B]} {5,[S,D,T,B]} @@ -7330,7 +7384,7 @@ """, thermo = None, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -7339,7 +7393,7 @@ entry( index = 165, label = "s3_6_6_ane", - group = + group = """ 1 R!H u0 {3,S} {6,S} {7,S} 2 R!H u0 {3,S} {4,S} {5,S} @@ -7358,7 +7412,7 @@ S298 = (170.519,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s3_6_6_ane from Bicyclics_QM_190_isomorphic library. """, @@ -7370,7 +7424,7 @@ group = "OR{s3_6_6_ene_0, s3_6_6_ene_1, s3_6_6_ene_4}", thermo = None, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -7379,7 +7433,7 @@ entry( index = 166, label = "s3_6_6_ene_0", - group = + group = """ 1 R!H u0 {3,S} {4,S} {7,S} 2 R!H u0 {3,S} {5,S} {6,D} @@ -7398,7 +7452,7 @@ S298 = (173.865,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s3_6_6_ene_0 from Bicyclics_QM_190_isomorphic library. """, @@ -7407,7 +7461,7 @@ entry( index = 167, label = "s3_6_6_ene_1", - group = + group = """ 1 R!H u0 {3,S} {4,S} {6,S} 2 R!H u0 {3,S} {5,S} {7,S} @@ -7426,7 +7480,7 @@ S298 = (180.213,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s3_6_6_ene_1 from Bicyclics_QM_190_isomorphic library. """, @@ -7435,7 +7489,7 @@ entry( index = 168, label = "s3_6_6_ene_4", - group = + group = """ 1 R!H u0 {3,D} {4,S} {6,S} 2 R!H u0 {3,S} {5,S} {7,S} @@ -7454,7 +7508,7 @@ S298 = (191.929,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s3_6_6_ene_4 from Bicyclics_QM_190_isomorphic library. """, @@ -7466,7 +7520,7 @@ group = "OR{s3_6_6_diene_0_m, s3_6_6_diene_0_2, s3_6_6_diene_0_3, s3_6_6_diene_0_4, s3_6_6_diene_0_5, s3_6_6_diene_0_6, s3_6_6_diene_1_m, s3_6_6_diene_1_5, s3_6_6_diene_1_6, s3_6_6_diene_1_8}", thermo = None, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -7475,7 +7529,7 @@ entry( index = 169, label = "s3_6_6_diene_0_m", - group = + group = """ 1 R!H u0 {3,S} {4,D} {5,S} 2 R!H u0 {3,D} {6,S} {7,S} @@ -7494,7 +7548,7 @@ S298 = (192.008,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s3_6_6_diene_0_m from Bicyclics_QM_190_isomorphic library. """, @@ -7503,7 +7557,7 @@ entry( index = 170, label = "s3_6_6_diene_0_2", - group = + group = """ 1 R!H u0 {3,S} {6,S} {7,S} 2 R!H u0 {3,S} {4,S} {5,D} @@ -7522,7 +7576,7 @@ S298 = (194.707,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s3_6_6_diene_0_2 from Bicyclics_QM_190_isomorphic library. """, @@ -7531,7 +7585,7 @@ entry( index = 171, label = "s3_6_6_diene_0_3", - group = + group = """ 1 R!H u0 {3,S} {6,S} {7,D} 2 R!H u0 {3,S} {4,D} {5,S} @@ -7550,7 +7604,7 @@ S298 = (171.661,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s3_6_6_diene_0_3 from Bicyclics_QM_190_isomorphic library. """, @@ -7559,7 +7613,7 @@ entry( index = 172, label = "s3_6_6_diene_0_4", - group = + group = """ 1 R!H u0 {3,S} {5,S} {7,D} 2 R!H u0 {3,S} {4,S} {6,D} @@ -7578,7 +7632,7 @@ S298 = (167.901,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s3_6_6_diene_0_4 from Bicyclics_QM_190_isomorphic library. """, @@ -7587,7 +7641,7 @@ entry( index = 173, label = "s3_6_6_diene_0_5", - group = + group = """ 1 R!H u0 {3,S} {4,S} {7,S} 2 R!H u0 {3,S} {5,D} {6,S} @@ -7606,7 +7660,7 @@ S298 = (177.925,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s3_6_6_diene_0_5 from Bicyclics_QM_190_isomorphic library. """, @@ -7615,7 +7669,7 @@ entry( index = 174, label = "s3_6_6_diene_0_6", - group = + group = """ 1 R!H u0 {3,S} {6,S} {7,S} 2 R!H u0 {3,S} {4,D} {5,S} @@ -7634,7 +7688,7 @@ S298 = (192.642,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s3_6_6_diene_0_6 from Bicyclics_QM_190_isomorphic library. """, @@ -7643,7 +7697,7 @@ entry( index = 175, label = "s3_6_6_diene_1_m", - group = + group = """ 1 R!H u0 {3,D} {6,S} {7,S} 2 R!H u0 {3,S} {4,S} {5,S} @@ -7662,7 +7716,7 @@ S298 = (186.547,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s3_6_6_diene_1_m from Bicyclics_QM_190_isomorphic library. """, @@ -7671,7 +7725,7 @@ entry( index = 176, label = "s3_6_6_diene_1_5", - group = + group = """ 1 R!H u0 {3,S} {4,S} {6,S} 2 R!H u0 {3,S} {5,S} {7,S} @@ -7690,7 +7744,7 @@ S298 = (177.784,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s3_6_6_diene_1_5 from Bicyclics_QM_190_isomorphic library. """, @@ -7699,7 +7753,7 @@ entry( index = 177, label = "s3_6_6_diene_1_6", - group = + group = """ 1 R!H u0 {3,S} {5,S} {6,S} 2 R!H u0 {3,S} {4,S} {7,S} @@ -7718,7 +7772,7 @@ S298 = (198.656,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s3_6_6_diene_1_6 from Bicyclics_QM_190_isomorphic library. """, @@ -7727,7 +7781,7 @@ entry( index = 178, label = "s3_6_6_diene_1_8", - group = + group = """ 1 R!H u0 {3,S} {4,S} {6,S} 2 R!H u0 {3,D} {5,S} {7,S} @@ -7746,7 +7800,7 @@ S298 = (198.59,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s3_6_6_diene_1_8 from Bicyclics_QM_190_isomorphic library. """, @@ -7755,7 +7809,7 @@ entry( index = 0, label = "s3_6_7", - group = + group = """ 1 R!H u0 {3,[S,D,T,B]} {6,[S,D,T,B]} {7,[S,D,T,B]} 2 R!H u0 {3,[S,D,T,B]} {4,[S,D,T,B]} {5,[S,D,T,B]} @@ -7770,7 +7824,7 @@ """, thermo = None, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -7779,7 +7833,7 @@ entry( index = 186, label = "s3_6_7_ane", - group = + group = """ 1 R!H u0 {3,S} {6,S} {7,S} 2 R!H u0 {3,S} {4,S} {5,S} @@ -7799,7 +7853,7 @@ S298 = (157.986,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s3_6_7_ane from Bicyclics_QM_190_isomorphic library. """, @@ -7811,7 +7865,7 @@ group = "OR{s3_6_7_ene_6}", thermo = None, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -7820,7 +7874,7 @@ entry( index = 187, label = "s3_6_7_ene_6", - group = + group = """ 1 R!H u0 {3,S} {6,S} {7,S} 2 R!H u0 {3,S} {4,S} {5,S} @@ -7840,7 +7894,7 @@ S298 = (156.543,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s3_6_7_ene_6 from Bicyclics_QM_190_isomorphic library. """, @@ -7852,7 +7906,7 @@ group = "OR{s3_6_7_diene_6_9-0}", thermo = None, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -7861,7 +7915,7 @@ entry( index = 188, label = "s3_6_7_diene_6_9-0", - group = + group = """ 1 R!H u0 {3,D} {4,S} {7,S} 2 R!H u0 {3,S} {5,S} {6,S} @@ -7881,7 +7935,7 @@ S298 = (169.068,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s3_6_7_diene_6_9-0 from Bicyclics_QM_190_isomorphic library. """, @@ -7890,7 +7944,7 @@ entry( index = 0, label = "s4_6_6", - group = + group = """ 1 * R!H u0 {3,[S,D,T,B]} {6,[S,D,T,B]} {8,[S,D,T,B]} 2 R!H u0 {4,[S,D,T,B]} {5,[S,D,T,B]} {7,[S,D,T,B]} @@ -7903,7 +7957,7 @@ """, thermo = None, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -7912,7 +7966,7 @@ entry( index = 179, label = "s4_6_6_ane", - group = + group = """ 1 * R!H u0 {3,S} {6,S} {8,S} 2 R!H u0 {4,S} {5,S} {7,S} @@ -7930,16 +7984,68 @@ S298 = (48.92,'cal/(mol*K)'), ), shortDesc = u"""""", - longDesc = + longDesc = u""" Wiberg, K. Angew. Chem., Int. Ed. Engl. 1986, 25, 312 1986 experimental S, Cp from PM7 calculation """, ) +entry( + index = 192, + label = "s4_6_6_ane_hetero_O", + group = +""" +1 * C u0 {3,S} {6,S} {8,S} +2 C u0 {4,S} {5,S} {7,S} +3 O u0 {1,S} {4,S} +4 C u0 {2,S} {3,S} +5 C u0 {2,S} {6,S} +6 C u0 {1,S} {5,S} +7 C u0 {2,S} {8,S} +8 C u0 {1,S} {7,S} +""", + thermo = ThermoData( + Tdata=([300,400,500,600,800,1000,1500],'K'), + Cpdata=([-48.9713,-47.148,-41.7965,-36.4966,-25.6172,-14.6013,-0.230842],'J/(mol*K)'), + H298=(-16807,'J/mol'), + S298=(206.921,'J/(mol*K)')), + shortDesc = u"""""", + longDesc = +u""" +Fitted from CBS-QB3 calculation of Cineole +""", +) + +entry( + index = 193, + label = "s4_6_6_ane_hetero_OO", + group = +""" +1 * C u0 {3,S} {6,S} {8,S} +2 C u0 {4,S} {5,S} {7,S} +3 O u0 {1,S} {4,S} +4 O u0 {2,S} {3,S} +5 C u0 {2,S} {6,S} +6 C u0 {1,S} {5,S} +7 C u0 {2,S} {8,S} +8 C u0 {1,S} {7,S} +""", + thermo = ThermoData( + Tdata=([300,400,500,600,800,1000,1500],'K'), + Cpdata=([-47.7009,-45.5242,-41.7086,-38.752,-32.7545,-26.3309,-14.2415],'J/(mol*K)'), + H298=(253.175,'J/mol'), + S298=(211.34,'J/(mol*K)')), + shortDesc = u"""""", + longDesc = +u""" +From CBS-QB3 calculation +""", +) + entry( index = 0, label = "s4_6_8", - group = + group = """ 1 R!H u0 {4,[S,D,T,B]} {5,[S,D,T,B]} {7,[S,D,T,B]} 2 R!H u0 {3,[S,D,T,B]} {6,[S,D,T,B]} {8,[S,D,T,B]} @@ -7954,7 +8060,7 @@ """, thermo = None, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -7963,7 +8069,7 @@ entry( index = 189, label = "s4_6_8_ane", - group = + group = """ 1 R!H u0 {4,S} {5,S} {7,S} 2 R!H u0 {3,S} {6,S} {8,S} @@ -7983,7 +8089,7 @@ S298 = (169.335,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s4_6_8_ane from Bicyclics_QM_190_isomorphic library. """, @@ -7995,7 +8101,7 @@ group = "OR{s4_6_8_ene_7}", thermo = None, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -8004,7 +8110,7 @@ entry( index = 190, label = "s4_6_8_ene_7", - group = + group = """ 1 R!H u0 {3,S} {4,S} {8,S} 2 R!H u0 {5,D} {6,S} {7,S} @@ -8024,7 +8130,7 @@ S298 = (159.81,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s4_6_8_ene_7 from Bicyclics_QM_190_isomorphic library. """, @@ -8036,7 +8142,7 @@ group = "OR{s4_6_8_diene_7_9}", thermo = None, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -8045,7 +8151,7 @@ entry( index = 191, label = "s4_6_8_diene_7_9", - group = + group = """ 1 R!H u0 {3,D} {5,S} {7,S} 2 R!H u0 {4,S} {6,S} {8,S} @@ -8065,7 +8171,7 @@ S298 = (176.495,'J/(mol*K)'), ), shortDesc = u"""Fitted from thermo library values""", - longDesc = + longDesc = u""" Fitted from molecule s4_6_8_diene_7_9 from Bicyclics_QM_190_isomorphic library. """, @@ -8074,7 +8180,7 @@ entry( index = 3, label = "s2-3_5_5_5_ane", - group = + group = """ 1 R!H u0 {2,S} {4,S} {9,S} 2 R!H u0 {1,S} {3,S} {8,S} @@ -8094,7 +8200,7 @@ S298 = (78.53,'cal/(mol*K)'), ), shortDesc = u"""""", - longDesc = + longDesc = u""" Modified Aaron G. Vandeputte to make estimates in agreement with value of Hudzik et al. 2010 """, @@ -8103,7 +8209,7 @@ entry( index = 4, label = "s2-3_5d1_5_5_ene", - group = + group = """ 1 R!H u0 {2,S} {4,S} {9,S} 2 R!H u0 {1,S} {3,S} {8,S} @@ -8123,7 +8229,7 @@ S298 = (78.53,'cal/(mol*K)'), ), shortDesc = u"""""", - longDesc = + longDesc = u""" Automated Estimation of Ring Strain Energies, Gasteiger, 1978 S, Cp from exo-tricyclo[5.2.1.0(2.6)]decane """, @@ -8132,7 +8238,7 @@ entry( index = 5, label = "s2-3f0_5_5_5_ane", - group = + group = """ 1 * R!H u0 {2,S} {4,S} {6,S} {7,S} 2 R!H u0 {1,S} {5,S} {8,S} @@ -8152,7 +8258,7 @@ S298 = (78.53,'cal/(mol*K)'), ), shortDesc = u"""""", - longDesc = + longDesc = u""" Automated Estimation of Ring Strain Energies, Gasteiger, 1978 S, Cp from exo-tricyclo[5.2.1.0(2.6)]decane """, @@ -8161,7 +8267,7 @@ entry( index = 6, label = "s2-3f1_6_5_5_ane", - group = + group = """ 1 R!H u0 {2,S} {3,S} {5,S} 2 R!H u0 {1,S} {7,S} {8,S} @@ -8181,7 +8287,7 @@ S298 = (78.53,'cal/(mol*K)'), ), shortDesc = u"""""", - longDesc = + longDesc = u""" Automated Estimation of Ring Strain Energies, Gasteiger, 1978 S, Cp from exo-tricyclo[5.2.1.0(2.6)]decane """, @@ -8190,7 +8296,7 @@ entry( index = 8, label = "s2-3_5_5_5d1_ene", - group = + group = """ 1 R!H u0 {2,S} {3,S} {8,S} 2 R!H u0 {1,S} {4,S} {9,S} @@ -8210,7 +8316,7 @@ S298 = (79.45,'cal/(mol*K)'), ), shortDesc = u"""""", - longDesc = + longDesc = u""" A. G. Vandeputte CBS-QB3 isodesmic reaction, S and cp match B3LYP/cbsb7 data, CHECK """, @@ -8219,7 +8325,7 @@ entry( index = 72, label = "s3-3_5_6_5_ane", - group = + group = """ 1 * R!H u0 {2,S} {6,S} {8,S} 2 R!H u0 {1,S} {5,S} {9,S} @@ -8239,7 +8345,7 @@ S298 = (77.13,'cal/(mol*K)'), ), shortDesc = u"""""", - longDesc = + longDesc = u""" A.G Vandeputte CBS-QB3, reaction JP10 <-> tricyclo[4.2.1.1(2.5)]decane """, @@ -8248,7 +8354,7 @@ entry( index = 13, label = "s2-4f1_5_6_7_ane", - group = + group = """ 1 R!H u0 {2,S} {3,S} {7,S} 2 * R!H u0 {1,S} {5,S} {8,S} @@ -8268,7 +8374,7 @@ S298 = (78.58,'cal/(mol*K)'), ), shortDesc = u"""""", - longDesc = + longDesc = u""" Automated Estimation of Ring Strain Energies, Gasteiger, 1978 S, Cp from PM7 """, @@ -8277,7 +8383,7 @@ entry( index = 14, label = "s2-4f2_5_6_8_ane", - group = + group = """ 1 * R!H u0 {2,S} {5,S} {6,S} 2 R!H u0 {1,S} {7,S} {9,S} @@ -8297,7 +8403,7 @@ S298 = (75.75,'cal/(mol*K)'), ), shortDesc = u"""""", - longDesc = + longDesc = u""" Automated Estimation of Ring Strain Energies, Gasteiger, 1978 S, Cp from PM7 """, @@ -8306,7 +8412,7 @@ entry( index = 32, label = "s2-2f1_5_5_2_ane", - group = + group = """ 1 R!H u0 {2,S} {3,S} {4,S} 2 * R!H u0 {1,S} {5,S} {10,S} @@ -8326,7 +8432,7 @@ S298 = (78.53,'cal/(mol*K)'), ), shortDesc = u"""""", - longDesc = + longDesc = u""" Modified Aaron G. Vandeputte, kept enthalpy Nick Vandewiele, modified S and cp to be equal to exo-tricyclo[5.2.1.0(2.6)] """, @@ -8335,7 +8441,7 @@ entry( index = 33, label = "s2-3f1_5_5_6_ane", - group = + group = """ 1 R!H u0 {2,S} {3,S} {5,S} 2 * R!H u0 {1,S} {6,S} {7,S} @@ -8355,7 +8461,7 @@ S298 = (78.96,'cal/(mol*K)'), ), shortDesc = u"""""", - longDesc = + longDesc = u""" Automated Estimation of Ring Strain Energies, Gasteiger, 1978 S, Cp from PM7 """, @@ -8364,7 +8470,7 @@ entry( index = 34, label = "s2-4f0_5_5_6_ane", - group = + group = """ 1 * R!H u0 {2,S} {4,S} {5,S} {6,S} 2 R!H u0 {1,S} {3,S} {7,S} @@ -8384,7 +8490,7 @@ S298 = (82.23,'cal/(mol*K)'), ), shortDesc = u"""""", - longDesc = + longDesc = u""" Automated Estimation of Ring Strain Energies, Gasteiger, 1978 S, Cp from PM7 """, @@ -8393,7 +8499,7 @@ entry( index = 35, label = "s2-4f1_5_5_7_ane", - group = + group = """ 1 * R!H u0 {2,S} {3,S} {6,S} 2 R!H u0 {1,S} {4,S} {5,S} @@ -8413,7 +8519,7 @@ S298 = (77.45,'cal/(mol*K)'), ), shortDesc = u"""""", - longDesc = + longDesc = u""" Automated Estimation of Ring Strain Energies, Gasteiger, 1978 S, Cp from PM7 """, @@ -8422,7 +8528,7 @@ entry( index = 69, label = "s4-3f1_6_6_6_ane", - group = + group = """ 1 * R!H u0 {3,S} {6,S} {7,S} 2 R!H u0 {4,S} {5,S} {8,S} @@ -8442,7 +8548,7 @@ S298 = (75.25,'cal/(mol*K)'), ), shortDesc = u"""""", - longDesc = + longDesc = u""" Automated Estimation of Ring Strain Energies, Gasteiger, 1978 S, Cp copied from cyclohexane """, @@ -8451,7 +8557,7 @@ entry( index = 67, label = "s3-3f1_6_5_6_ane", - group = + group = """ 1 * R!H u0 {4,S} {5,S} {6,S} 2 R!H u0 {3,S} {5,S} {7,S} @@ -8471,7 +8577,7 @@ S298 = (75.36,'cal/(mol*K)'), ), shortDesc = u"""""", - longDesc = + longDesc = u""" Automated Estimation of Ring Strain Energies, Gasteiger, 1978 S, Cp copied from cyclopentane """, @@ -8596,7 +8702,7 @@ L3: s2_3_5_ene L4: s2_3_5_ene_1_side L4: s2_3_5_ene_1 - L4: s2_3_5_ene_side + L4: s2_3_5_ene_side L3: s2_3_5_ane L2: s2_3_6 L3: s2_3_6_ane @@ -8789,6 +8895,8 @@ L4: s3_5_5_diene_1_4 L2: s3_5_6 L3: s3_5_6_ane + L4: s3_5_6_ane_hetero_O + L4: s3_5_6_ane_hetero_OO L3: s3_5_6_ene L4: s3_5_6_ene_1 L4: s3_5_6_ene_5 @@ -8819,6 +8927,8 @@ L4: s3_6_7_diene_6_9-0 L2: s4_6_6 L3: s4_6_6_ane + L4: s4_6_6_ane_hetero_O + L4: s4_6_6_ane_hetero_OO L2: s4_6_8 L3: s4_6_8_ane L3: s4_6_8_ene