From f46cf04fb1ded15049a1da3494308554d94e90c1 Mon Sep 17 00:00:00 2001 From: Nick Vandewiele Date: Thu, 21 Aug 2014 09:26:38 -0400 Subject: [PATCH 1/2] updated DFT_QCI_thermo with uncertainty data from paper also: updated indeces > 33 to comply with original indices of paper. --- input/thermo/libraries/DFT_QCI_thermo.py | 5322 +++++++++++----------- 1 file changed, 2731 insertions(+), 2591 deletions(-) diff --git a/input/thermo/libraries/DFT_QCI_thermo.py b/input/thermo/libraries/DFT_QCI_thermo.py index 6c4f9e3401..ba795037e4 100644 --- a/input/thermo/libraries/DFT_QCI_thermo.py +++ b/input/thermo/libraries/DFT_QCI_thermo.py @@ -11,14 +11,14 @@ label = "H2", molecule = """ -1 H 0 0 {2,S} -2 H 0 0 {1,S} +1 H u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([6.948,6.948,6.949,6.954,6.995,7.095,7.493],'cal/(mol*K)'), + Cpdata = ([6.948,6.948,6.949,6.954,6.995,7.095,7.493],'cal/(mol*K)','+|-',[0,0,0,0,0,0.1,0.1]), H298 = (0,'kcal/mol'), - S298 = (31.095,'cal/(mol*K)'), + S298 = (31.095,'cal/(mol*K)','+|-',0.1), ), shortDesc = u"""""", longDesc = @@ -32,14 +32,15 @@ label = "CH", molecule = """ -1 C 3Q 0 {2,S} -2 H 0 0 {1,S} +multiplicity 4 +1 C u3 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([6.948,6.956,6.99,7.06,7.285,7.55,8.079],'cal/(mol*K)'), - H298 = (142.315,'kcal/mol'), - S298 = (43.643,'cal/(mol*K)'), + Cpdata = ([6.948,6.956,6.99,7.06,7.285,7.55,8.079],'cal/(mol*K)','+|-',[0,0,0,0.1,0.1,0.1,0.1]), + H298 = (142.315,'kcal/mol','+|-',0.2), + S298 = (43.643,'cal/(mol*K)','+|-',0.1), ), shortDesc = u"""""", longDesc = @@ -53,15 +54,16 @@ label = "CH2(S)", molecule = """ -1 C 2S 0 {2,S} {3,S} -2 H 0 0 {1,S} -3 H 0 0 {1,S} +multiplicity 1 +1 C u2 p0 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([8.063,8.31,8.633,8.995,9.765,10.497,11.831],'cal/(mol*K)'), - H298 = (102.462,'kcal/mol'), - S298 = (45.144,'cal/(mol*K)'), + Cpdata = ([8.063,8.31,8.633,8.995,9.765,10.497,11.831],'cal/(mol*K)','+|-',[0.1,0.1,0.2,0.2,0.3,0.3,0.3]), + H298 = (102.462,'kcal/mol','+|-',0.1), + S298 = (45.144,'cal/(mol*K)','+|-',0.2), ), shortDesc = u"""""", longDesc = @@ -75,15 +77,16 @@ label = "CH2(T)", molecule = """ -1 C 2T 0 {2,S} {3,S} -2 H 0 0 {1,S} -3 H 0 0 {1,S} +multiplicity 3 +1 C u2 p0 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([8.296,8.655,8.981,9.279,9.87,10.466,11.687],'cal/(mol*K)'), - H298 = (93.79,'kcal/mol'), - S298 = (46.586,'cal/(mol*K)'), + Cpdata = ([8.296,8.655,8.981,9.279,9.87,10.466,11.687],'cal/(mol*K)','+|-',[0.1,0.1,0.2,0.2,0.2,0.3,0.3]), + H298 = (93.79,'kcal/mol','+|-',0.3), + S298 = (46.586,'cal/(mol*K)','+|-',0.2), ), shortDesc = u"""""", longDesc = @@ -97,16 +100,17 @@ label = "CH3", molecule = """ -1 C 1 0 {2,S} {3,S} {4,S} -2 H 0 0 {1,S} -3 H 0 0 {1,S} -4 H 0 0 {1,S} +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([9.36,10.115,10.854,11.553,12.856,14.029,16.21],'cal/(mol*K)'), - H298 = (35.163,'kcal/mol'), - S298 = (46.435,'cal/(mol*K)'), + Cpdata = ([9.36,10.115,10.854,11.553,12.856,14.029,16.21],'cal/(mol*K)','+|-',[0.2,0.3,0.4,0.4,0.5,0.5,0.5]), + H298 = (35.163,'kcal/mol','+|-',0.2), + S298 = (46.435,'cal/(mol*K)','+|-',0.3), ), shortDesc = u"""""", longDesc = @@ -120,17 +124,17 @@ label = "CH4", molecule = """ -1 C 0 0 {2,S} {3,S} {4,S} {5,S} -2 H 0 0 {1,S} -3 H 0 0 {1,S} -4 H 0 0 {1,S} -5 H 0 0 {1,S} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([8.492,9.605,10.975,12.356,14.873,16.97,20.511],'cal/(mol*K)'), - H298 = (-17.645,'kcal/mol'), - S298 = (44.41,'cal/(mol*K)'), + Cpdata = ([8.492,9.605,10.975,12.356,14.873,16.97,20.511],'cal/(mol*K)','+|-',[0.3,0.5,0.7,0.8,0.9,0.9,0.8]), + H298 = (-17.645,'kcal/mol','+|-',0.3), + S298 = (44.41,'cal/(mol*K)','+|-',0.2), ), shortDesc = u"""""", longDesc = @@ -144,14 +148,15 @@ label = "OH", molecule = """ -1 O 1 2 {2,S} -2 H 0 0 {1,S} +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([6.948,6.948,6.953,6.971,7.066,7.234,7.723],'cal/(mol*K)'), - H298 = (8.911,'kcal/mol'), - S298 = (43.903,'cal/(mol*K)'), + Cpdata = ([6.948,6.948,6.953,6.971,7.066,7.234,7.723],'cal/(mol*K)','+|-',[0,0,0,0,0.1,0.1,0.1]), + H298 = (8.911,'kcal/mol','+|-',0.1), + S298 = (43.903,'cal/(mol*K)','+|-',0.1), ), shortDesc = u"""""", longDesc = @@ -165,15 +170,15 @@ label = "H2O", molecule = """ -1 O 0 2 {2,S} {3,S} -2 H 0 0 {1,S} -3 H 0 0 {1,S} +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([7.998,8.16,8.392,8.649,9.189,9.749,11.025],'cal/(mol*K)'), - H298 = (-58.023,'kcal/mol'), - S298 = (45.035,'cal/(mol*K)'), + Cpdata = ([7.998,8.16,8.392,8.649,9.189,9.749,11.025],'cal/(mol*K)','+|-',[0,0.1,0.1,0.2,0.2,0.3,0.3]), + H298 = (-58.023,'kcal/mol','+|-',0.2), + S298 = (45.035,'cal/(mol*K)','+|-',0.2), ), shortDesc = u"""""", longDesc = @@ -187,14 +192,14 @@ label = "CO", molecule = """ -1 C 0 1 {2,T} -2 O 0 1 {1,T} +1 C u0 p1 c-1 {2,T} +2 O u0 p1 c+1 {1,T} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([6.954,6.995,7.094,7.24,7.575,7.872,8.342],'cal/(mol*K)'), - H298 = (-26.323,'kcal/mol'), - S298 = (47.136,'cal/(mol*K)'), + Cpdata = ([6.954,6.995,7.094,7.24,7.575,7.872,8.342],'cal/(mol*K)','+|-',[0,0,0.1,0.1,0.1,0.1,0.1]), + H298 = (-26.323,'kcal/mol','+|-',0.1), + S298 = (47.136,'cal/(mol*K)','+|-',0.1), ), shortDesc = u"""""", longDesc = @@ -208,15 +213,16 @@ label = "HCO", molecule = """ -1 C 1 0 {2,D} {3,S} -2 O 0 2 {1,D} -3 H 0 0 {1,S} +multiplicity 2 +1 C u1 p0 c0 {2,D} {3,S} +2 O u0 p2 c0 {1,D} +3 H u0 p0 c0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([8.254,8.683,9.176,9.68,10.604,11.341,12.468],'cal/(mol*K)'), - H298 = (10.166,'kcal/mol'), - S298 = (53.514,'cal/(mol*K)'), + Cpdata = ([8.254,8.683,9.176,9.68,10.604,11.341,12.468],'cal/(mol*K)','+|-',[0.1,0.2,0.3,0.3,0.3,0.3,0.2]), + H298 = (10.166,'kcal/mol','+|-',0.2), + S298 = (53.514,'cal/(mol*K)','+|-',0.2), ), shortDesc = u"""""", longDesc = @@ -230,16 +236,16 @@ label = "CH2O", molecule = """ -1 C 0 0 {2,D} {3,S} {4,S} -2 O 0 2 {1,D} -3 H 0 0 {1,S} -4 H 0 0 {1,S} +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 O u0 p2 c0 {1,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([8.443,9.326,10.378,11.422,13.254,14.685,16.902],'cal/(mol*K)'), - H298 = (-26.159,'kcal/mol'), - S298 = (52.16,'cal/(mol*K)'), + Cpdata = ([8.443,9.326,10.378,11.422,13.254,14.685,16.902],'cal/(mol*K)','+|-',[0.2,0.4,0.5,0.6,0.7,0.6,0.5]), + H298 = (-26.159,'kcal/mol','+|-',0.1), + S298 = (52.16,'cal/(mol*K)','+|-',0.2), ), shortDesc = u"""""", longDesc = @@ -253,16 +259,17 @@ label = "HCOH(S)", molecule = """ -1 C 2S 0 {2,S} {3,S} -2 O 0 2 {1,S} {4,S} -3 H 0 0 {1,S} -4 H 0 0 {2,S} +multiplicity 1 +1 C u2 p0 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([8.69,9.849,11.134,12.347,14.347,15.799,17.849],'cal/(mol*K)'), - H298 = (26.108,'kcal/mol'), - S298 = (53.701,'cal/(mol*K)'), + Cpdata = ([8.69,9.849,11.134,12.347,14.347,15.799,17.849],'cal/(mol*K)','+|-',[0.3,0.6,0.7,0.8,0.8,0.7,0.4]), + H298 = (26.108,'kcal/mol','+|-',0.4), + S298 = (53.701,'cal/(mol*K)','+|-',0.2), ), shortDesc = u"""""", longDesc = @@ -276,16 +283,17 @@ label = "HCOH(T)", molecule = """ -1 C 2T 0 {2,S} {3,S} -2 O 0 2 {1,S} {4,S} -3 H 0 0 {1,S} -4 H 0 0 {2,S} +multiplicity 3 +1 C u2 p0 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([10.197,11.246,12.177,12.943,14.111,14.992,16.475],'cal/(mol*K)'), - H298 = (51.83,'kcal/mol'), - S298 = (58.324,'cal/(mol*K)'), + Cpdata = ([10.197,11.246,12.177,12.943,14.111,14.992,16.475],'cal/(mol*K)','+|-',[0.3,0.4,0.4,0.4,0.4,0.3,0.3]), + H298 = (51.83,'kcal/mol','+|-',0.9), + S298 = (58.324,'cal/(mol*K)','+|-',0.4), ), shortDesc = u"""""", longDesc = @@ -299,17 +307,18 @@ label = "CH3O", molecule = """ -1 C 0 0 {2,S} {3,S} {4,S} {5,S} -2 O 1 2 {1,S} -3 H 0 0 {1,S} -4 H 0 0 {1,S} -5 H 0 0 {1,S} +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 O u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([9.872,11.64,13.325,14.806,17.21,19.036,21.889],'cal/(mol*K)'), - H298 = (4.884,'kcal/mol'), - S298 = (54.422,'cal/(mol*K)'), + Cpdata = ([9.872,11.64,13.325,14.806,17.21,19.036,21.889],'cal/(mol*K)','+|-',[0.5,0.7,0.8,0.8,0.8,0.8,0.6]), + H298 = (4.884,'kcal/mol','+|-',0.4), + S298 = (54.422,'cal/(mol*K)','+|-',0.3), ), shortDesc = u"""""", longDesc = @@ -323,17 +332,18 @@ label = "CH2OH", molecule = """ -1 C 1 0 {2,S} {3,S} {4,S} -2 O 0 2 {1,S} {5,S} -3 H 0 0 {1,S} -4 H 0 0 {1,S} -5 H 0 0 {2,S} +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([11.448,12.958,14.318,15.456,17.227,18.589,20.925],'cal/(mol*K)'), - H298 = (-3.59,'kcal/mol'), - S298 = (58.19,'cal/(mol*K)'), + Cpdata = ([11.448,12.958,14.318,15.456,17.227,18.589,20.925],'cal/(mol*K)','+|-',[0.5,0.6,0.6,0.6,0.6,0.6,0.5]), + H298 = (-3.59,'kcal/mol','+|-',0.4), + S298 = (58.19,'cal/(mol*K)','+|-',0.5), ), shortDesc = u"""""", longDesc = @@ -347,18 +357,18 @@ label = "CH3OH", molecule = """ -1 C 0 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 2 {1,S} {6,S} -3 H 0 0 {1,S} -4 H 0 0 {1,S} -5 H 0 0 {1,S} -6 H 0 0 {2,S} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([10.587,12.352,14.254,16.013,18.952,21.247,25.018],'cal/(mol*K)'), - H298 = (-48.24,'kcal/mol'), - S298 = (57.185,'cal/(mol*K)'), + Cpdata = ([10.587,12.352,14.254,16.013,18.952,21.247,25.018],'cal/(mol*K)','+|-',[0.4,0.7,0.9,1,1,1,0.8]), + H298 = (-48.24,'kcal/mol','+|-',0.3), + S298 = (57.185,'cal/(mol*K)','+|-',0.4), ), shortDesc = u"""""", longDesc = @@ -372,14 +382,15 @@ label = "O2", molecule = """ -1 O 1 2 {2,S} -2 O 1 2 {1,S} +multiplicity 3 +1 O u1 p2 c0 {2,S} +2 O u1 p2 c0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([7,7.151,7.369,7.596,7.977,8.239,8.58],'cal/(mol*K)'), + Cpdata = ([7,7.151,7.369,7.596,7.977,8.239,8.58],'cal/(mol*K)','+|-',[0,0.1,0.1,0.1,0.1,0.1,0.1]), H298 = (0,'kcal/mol'), - S298 = (48.924,'cal/(mol*K)'), + S298 = (48.924,'cal/(mol*K)','+|-',0.1), ), shortDesc = u"""""", longDesc = @@ -393,15 +404,16 @@ label = "HO2", molecule = """ -1 O 1 2 {2,S} -2 O 0 2 {1,S} {3,S} -3 H 0 0 {2,S} +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([8.285,8.816,9.377,9.875,10.664,11.259,12.253],'cal/(mol*K)'), - H298 = (2.733,'kcal/mol'), - S298 = (54.609,'cal/(mol*K)'), + Cpdata = ([8.285,8.816,9.377,9.875,10.664,11.259,12.253],'cal/(mol*K)','+|-',[0.1,0.2,0.3,0.3,0.3,0.3,0.2]), + H298 = (2.733,'kcal/mol','+|-',0.2), + S298 = (54.609,'cal/(mol*K)','+|-',0.2), ), shortDesc = u"""""", longDesc = @@ -415,16 +427,16 @@ label = "HOOH", molecule = """ -1 O 0 2 {2,S} {3,S} -2 O 0 2 {1,S} {4,S} -3 H 0 0 {1,S} -4 H 0 0 {2,S} +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([9.897,10.831,11.728,12.501,13.72,14.66,16.279],'cal/(mol*K)'), - H298 = (-32.097,'kcal/mol'), - S298 = (55.779,'cal/(mol*K)'), + Cpdata = ([9.897,10.831,11.728,12.501,13.72,14.66,16.279],'cal/(mol*K)','+|-',[0.3,0.4,0.4,0.4,0.4,0.4,0.3]), + H298 = (-32.097,'kcal/mol','+|-',0.3), + S298 = (55.779,'cal/(mol*K)','+|-',0.3), ), shortDesc = u"""""", longDesc = @@ -438,15 +450,15 @@ label = "CO2", molecule = """ -1 C 0 0 {2,D} {3,D} -2 O 0 2 {1,D} -3 O 0 2 {1,D} +1 C u0 p0 c0 {2,D} {3,D} +2 O u0 p2 c0 {1,D} +3 O u0 p2 c0 {1,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([8.869,9.845,10.626,11.264,12.229,12.898,13.822],'cal/(mol*K)'), - H298 = (-94.125,'kcal/mol'), - S298 = (50.992,'cal/(mol*K)'), + Cpdata = ([8.869,9.845,10.626,11.264,12.229,12.898,13.822],'cal/(mol*K)','+|-',[0.3,0.3,0.4,0.3,0.3,0.3,0.2]), + H298 = (-94.125,'kcal/mol','+|-',0.1), + S298 = (50.992,'cal/(mol*K)','+|-',0.3), ), shortDesc = u"""""", longDesc = @@ -460,16 +472,17 @@ label = "HOCO", molecule = """ -1 C 1 0 {2,S} {3,D} -2 O 0 2 {1,S} {4,S} -3 O 0 2 {1,D} -4 H 0 0 {2,S} +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,D} +2 O u0 p2 c0 {1,S} {4,S} +3 O u0 p2 c0 {1,D} +4 H u0 p0 c0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([11.253,12.802,13.956,14.837,16.078,16.88,17.908],'cal/(mol*K)'), - H298 = (-43.681,'kcal/mol'), - S298 = (60.193,'cal/(mol*K)'), + Cpdata = ([11.253,12.802,13.956,14.837,16.078,16.88,17.908],'cal/(mol*K)','+|-',[0.6,0.6,0.5,0.4,0.3,0.2,0.1]), + H298 = (-43.681,'kcal/mol','+|-',0.5), + S298 = (60.193,'cal/(mol*K)','+|-',0.6), ), shortDesc = u"""""", longDesc = @@ -483,16 +496,17 @@ label = "formyloxy", molecule = """ -1 C 0 0 {2,D} {3,S} {4,S} -2 O 0 2 {1,D} -3 O 1 2 {1,S} -4 H 0 0 {1,S} +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 O u0 p2 c0 {1,D} +3 O u1 p2 c0 {1,S} +4 H u0 p0 c0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([12.24,13.41,14.377,15.196,16.462,17.336,18.524],'cal/(mol*K)'), - H298 = (-30.207,'kcal/mol'), - S298 = (60.345,'cal/(mol*K)'), + Cpdata = ([12.24,13.41,14.377,15.196,16.462,17.336,18.524],'cal/(mol*K)','+|-',[0.4,0.5,0.5,0.5,0.5,0.4,0.2]), + H298 = (-30.207,'kcal/mol','+|-',0.5), + S298 = (60.345,'cal/(mol*K)','+|-',0.5), ), shortDesc = u"""""", longDesc = @@ -506,17 +520,17 @@ label = "formic_acid", molecule = """ -1 C 0 0 {2,D} {3,S} {4,S} -2 O 0 2 {1,D} -3 O 0 2 {1,S} {5,S} -4 H 0 0 {1,S} -5 H 0 0 {3,S} +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 O u0 p2 c0 {1,D} +3 O u0 p2 c0 {1,S} {5,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([11.017,13.147,15.139,16.849,19.423,21.14,23.318],'cal/(mol*K)'), - H298 = (-90.466,'kcal/mol'), - S298 = (59.464,'cal/(mol*K)'), + Cpdata = ([11.017,13.147,15.139,16.849,19.423,21.14,23.318],'cal/(mol*K)','+|-',[0.7,0.9,1.1,1.1,0.9,0.7,0.2]), + H298 = (-90.466,'kcal/mol','+|-',0.1), + S298 = (59.464,'cal/(mol*K)','+|-',0.5), ), shortDesc = u"""""", longDesc = @@ -530,18 +544,19 @@ label = "CH3OO", molecule = """ -1 C 0 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 2 {1,S} {6,S} -3 H 0 0 {1,S} -4 H 0 0 {1,S} -5 H 0 0 {1,S} -6 O 1 2 {2,S} +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 O u1 p2 c0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([12.076,14.177,16.239,18.046,20.904,23.012,26.263],'cal/(mol*K)'), - H298 = (3.263,'kcal/mol'), - S298 = (64.41,'cal/(mol*K)'), + Cpdata = ([12.076,14.177,16.239,18.046,20.904,23.012,26.263],'cal/(mol*K)','+|-',[0.5,0.8,0.9,1,1,0.9,0.7]), + H298 = (3.263,'kcal/mol','+|-',0.6), + S298 = (64.41,'cal/(mol*K)','+|-',0.5), ), shortDesc = u"""""", longDesc = @@ -555,18 +570,19 @@ label = "HOCH2O", molecule = """ -1 C 0 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 2 {1,S} {6,S} -3 O 1 2 {1,S} -4 H 0 0 {1,S} -5 H 0 0 {1,S} -6 H 0 0 {2,S} +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 O u1 p2 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([13.221,15.915,18.157,19.91,22.422,24.168,26.843],'cal/(mol*K)'), - H298 = (-40.555,'kcal/mol'), - S298 = (64.473,'cal/(mol*K)'), + Cpdata = ([13.221,15.915,18.157,19.91,22.422,24.168,26.843],'cal/(mol*K)','+|-',[0.9,1,1,0.9,0.7,0.7,0.5]), + H298 = (-40.555,'kcal/mol','+|-',0.9), + S298 = (64.473,'cal/(mol*K)','+|-',0.7), ), shortDesc = u"""""", longDesc = @@ -580,19 +596,19 @@ label = "CH3OOH", molecule = """ -1 C 0 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 2 {1,S} {3,S} -3 O 0 2 {2,S} {7,S} -4 H 0 0 {1,S} -5 H 0 0 {1,S} -6 H 0 0 {1,S} -7 H 0 0 {3,S} +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 O u0 p2 c0 {1,S} {3,S} +3 O u0 p2 c0 {2,S} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([14.618,17.113,19.403,21.368,24.47,26.791,30.466],'cal/(mol*K)'), - H298 = (-30.726,'kcal/mol'), - S298 = (67.106,'cal/(mol*K)'), + Cpdata = ([14.618,17.113,19.403,21.368,24.47,26.791,30.466],'cal/(mol*K)','+|-',[0.7,0.9,1,1,1,0.9,0.7]), + H298 = (-30.726,'kcal/mol','+|-',0.9), + S298 = (67.106,'cal/(mol*K)','+|-',0.8), ), shortDesc = u"""""", longDesc = @@ -606,16 +622,16 @@ label = "cCO3", molecule = """ -1 C 0 0 {2,D} {3,S} {4,S} -2 O 0 2 {1,D} -3 O 0 2 {1,S} {4,S} -4 O 0 2 {1,S} {3,S} +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 O u0 p2 c0 {1,D} +3 O u0 p2 c0 {1,S} {4,S} +4 O u0 p2 c0 {1,S} {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([11.641,13.42,14.737,15.718,17.036,17.843,18.839],'cal/(mol*K)'), - H298 = (-39.061,'kcal/mol'), - S298 = (60.992,'cal/(mol*K)'), + Cpdata = ([11.641,13.42,14.737,15.718,17.036,17.843,18.839],'cal/(mol*K)','+|-',[0.6,0.6,0.6,0.5,0.4,0.3,0.2]), + H298 = (-39.061,'kcal/mol','+|-',0.9), + S298 = (60.992,'cal/(mol*K)','+|-',0.5), ), shortDesc = u"""""", longDesc = @@ -629,17 +645,18 @@ label = "formylperoxy", molecule = """ -1 C 0 0 {2,D} {3,S} {5,S} -2 O 0 2 {1,D} -3 O 0 2 {1,S} {4,S} -4 O 1 2 {3,S} -5 H 0 0 {1,S} +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {5,S} +2 O u0 p2 c0 {1,D} +3 O u0 p2 c0 {1,S} {4,S} +4 O u1 p2 c0 {3,S} +5 H u0 p0 c0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([14.255,16.544,18.298,19.623,21.416,22.504,23.781],'cal/(mol*K)'), - H298 = (-25.183,'kcal/mol'), - S298 = (66.189,'cal/(mol*K)'), + Cpdata = ([14.255,16.544,18.298,19.623,21.416,22.504,23.781],'cal/(mol*K)','+|-',[0.9,0.9,0.8,0.7,0.5,0.3,0.1]), + H298 = (-25.183,'kcal/mol','+|-',0.9), + S298 = (66.189,'cal/(mol*K)','+|-',0.9), ), shortDesc = u"""""", longDesc = @@ -653,18 +670,18 @@ label = "OCHOOH", molecule = """ -1 C 0 0 {2,D} {3,S} {5,S} -2 O 0 2 {1,D} -3 O 0 2 {1,S} {4,S} -4 O 0 2 {3,S} {6,S} -5 H 0 0 {1,S} -6 H 0 0 {4,S} +1 C u0 p0 c0 {2,D} {3,S} {5,S} +2 O u0 p2 c0 {1,D} +3 O u0 p2 c0 {1,S} {4,S} +4 O u0 p2 c0 {3,S} {6,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([17.217,19.74,21.349,22.485,24.14,25.387,27.466],'cal/(mol*K)'), - H298 = (-69.069,'kcal/mol'), - S298 = (67.243,'cal/(mol*K)'), + Cpdata = ([17.217,19.74,21.349,22.485,24.14,25.387,27.466],'cal/(mol*K)','+|-',[1,0.7,0.4,0.4,0.4,0.4,0.4]), + H298 = (-69.069,'kcal/mol','+|-',0.9), + S298 = (67.243,'cal/(mol*K)','+|-',1.2), ), shortDesc = u"""""", longDesc = @@ -678,19 +695,20 @@ label = "HOOCH2O", molecule = """ -1 C 0 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 2 {1,S} {3,S} -3 O 0 2 {2,S} {7,S} -4 O 1 2 {1,S} -5 H 0 0 {1,S} -6 H 0 0 {1,S} -7 H 0 0 {3,S} +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 O u0 p2 c0 {1,S} {3,S} +3 O u0 p2 c0 {2,S} {7,S} +4 O u1 p2 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([19.059,21.82,23.763,25.265,27.536,29.213,31.87],'cal/(mol*K)'), - H298 = (-21.543,'kcal/mol'), - S298 = (72.641,'cal/(mol*K)'), + Cpdata = ([19.059,21.82,23.763,25.265,27.536,29.213,31.87],'cal/(mol*K)','+|-',[0.9,0.6,0.5,0.5,0.5,0.5,0.5]), + H298 = (-21.543,'kcal/mol','+|-',0.9), + S298 = (72.641,'cal/(mol*K)','+|-',1.5), ), shortDesc = u"""""", longDesc = @@ -704,19 +722,20 @@ label = "HOCH2OO", molecule = """ -1 C 0 0 {2,S} {3,S} {4,S} {5,S} -2 O 0 2 {1,S} {7,S} -3 O 0 2 {1,S} {6,S} -4 H 0 0 {1,S} -5 H 0 0 {1,S} -6 O 1 2 {3,S} -7 H 0 0 {2,S} +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {7,S} +3 O u0 p2 c0 {1,S} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 O u1 p2 c0 {3,S} +7 H u0 p0 c0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([17.716,20.358,22.565,24.339,26.928,28.737,31.532],'cal/(mol*K)'), - H298 = (-39.477,'kcal/mol'), - S298 = (72.46,'cal/(mol*K)'), + Cpdata = ([17.716,20.358,22.565,24.339,26.928,28.737,31.532],'cal/(mol*K)','+|-',[0.8,0.8,0.8,0.7,0.6,0.6,0.5]), + H298 = (-39.477,'kcal/mol','+|-',0.9), + S298 = (72.46,'cal/(mol*K)','+|-',1.3), ), shortDesc = u"""""", longDesc = @@ -730,20 +749,20 @@ label = "HOOCH2OH", molecule = """ -1 O 0 2 {2,S} {5,S} -2 C 0 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 2 {2,S} {4,S} -4 O 0 2 {3,S} {8,S} -5 H 0 0 {1,S} -6 H 0 0 {2,S} -7 H 0 0 {2,S} -8 H 0 0 {4,S} +1 O u0 p2 c0 {2,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 O u0 p2 c0 {2,S} {4,S} +4 O u0 p2 c0 {3,S} {8,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([19.912,23.176,25.963,28.132,31.112,33.1,36.163],'cal/(mol*K)'), - H298 = (-75.31,'kcal/mol'), - S298 = (72.773,'cal/(mol*K)'), + Cpdata = ([19.912,23.176,25.963,28.132,31.112,33.1,36.163],'cal/(mol*K)','+|-',[1,1.2,1.1,0.9,0.7,0.6,0.4]), + H298 = (-75.31,'kcal/mol','+|-',0.9), + S298 = (72.773,'cal/(mol*K)','+|-',1.6), ), shortDesc = u"""""", longDesc = @@ -753,18 +772,19 @@ ) entry( - index = 33, + index = 34, label = "C2(T)", molecule = """ -1 C 1 0 {2,T} -2 C 1 0 {1,T} +multiplicity 3 +1 C u1 p0 c0 {2,T} +2 C u1 p0 c0 {1,T} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([6.99,7.126,7.332,7.553,7.934,8.203,8.559],'cal/(mol*K)'), - H298 = (199.39,'kcal/mol'), - S298 = (47.814,'cal/(mol*K)'), + Cpdata = ([6.99,7.126,7.332,7.553,7.934,8.203,8.559],'cal/(mol*K)','+|-',[0,0.1,0.1,0.1,0.1,0.1,0.1]), + H298 = (199.39,'kcal/mol','+|-',0.9), + S298 = (47.814,'cal/(mol*K)','+|-',0.1), ), shortDesc = u"""""", longDesc = @@ -774,19 +794,20 @@ ) entry( - index = 34, + index = 35, label = "HC2", molecule = """ -1 C 1 0 {2,T} -2 C 0 0 {1,T} {3,S} -3 H 0 0 {2,S} +multiplicity 2 +1 C u1 p0 c0 {2,T} +2 C u0 p0 c0 {1,T} {3,S} +3 H u0 p0 c0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([10.34,10.641,10.891,11.15,11.697,12.221,13.212],'cal/(mol*K)'), - H298 = (135.7,'kcal/mol'), - S298 = (51.641,'cal/(mol*K)'), + Cpdata = ([10.34,10.641,10.891,11.15,11.697,12.221,13.212],'cal/(mol*K)','+|-',[0.1,0.1,0.1,0.2,0.2,0.2,0.2]), + H298 = (135.7,'kcal/mol','+|-',0.1), + S298 = (51.641,'cal/(mol*K)','+|-',0.4), ), shortDesc = u"""""", longDesc = @@ -796,20 +817,20 @@ ) entry( - index = 35, + index = 36, label = "C2H2", molecule = """ -1 C 0 0 {2,T} {3,S} -2 C 0 0 {1,T} {4,S} -3 H 0 0 {1,S} -4 H 0 0 {2,S} +1 C u0 p0 c0 {2,T} {3,S} +2 C u0 p0 c0 {1,T} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([10.273,11.786,12.854,13.669,14.942,15.966,17.787],'cal/(mol*K)'), - H298 = (54.64,'kcal/mol'), - S298 = (47.728,'cal/(mol*K)'), + Cpdata = ([10.273,11.786,12.854,13.669,14.942,15.966,17.787],'cal/(mol*K)','+|-',[0.5,0.5,0.5,0.4,0.5,0.5,0.4]), + H298 = (54.64,'kcal/mol','+|-',0.1), + S298 = (47.728,'cal/(mol*K)','+|-',0.4), ), shortDesc = u"""""", longDesc = @@ -819,20 +840,21 @@ ) entry( - index = 36, + index = 37, label = "C2H2(T)", molecule = """ -1 C 1 0 {2,D} {3,S} -2 C 1 0 {1,D} {4,S} -3 H 0 0 {1,S} -4 H 0 0 {2,S} +multiplicity 3 +1 C u1 p0 c0 {2,D} {3,S} +2 C u1 p0 c0 {1,D} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([9.634,10.896,11.974,12.877,14.323,15.44,17.247],'cal/(mol*K)'), - H298 = (143.701,'kcal/mol'), - S298 = (54.212,'cal/(mol*K)'), + Cpdata = ([9.634,10.896,11.974,12.877,14.323,15.44,17.247],'cal/(mol*K)','+|-',[0.4,0.5,0.5,0.5,0.5,0.5,0.4]), + H298 = (143.701,'kcal/mol','+|-',0.9), + S298 = (54.212,'cal/(mol*K)','+|-',0.3), ), shortDesc = u"""""", longDesc = @@ -842,20 +864,21 @@ ) entry( - index = 37, + index = 38, label = "H2CC(S)", molecule = """ -1 C 0 0 {2,D} {3,S} {4,S} -2 C 2S 0 {1,D} -3 H 0 0 {1,S} -4 H 0 0 {1,S} +multiplicity 1 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u2 p0 c0 {1,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([10.526,11.5,12.355,13.107,14.382,15.421,17.18],'cal/(mol*K)'), - H298 = (98.417,'kcal/mol'), - S298 = (53.097,'cal/(mol*K)'), + Cpdata = ([10.526,11.5,12.355,13.107,14.382,15.421,17.18],'cal/(mol*K)','+|-',[0.3,0.4,0.4,0.4,0.5,0.5,0.4]), + H298 = (98.417,'kcal/mol','+|-',0.3), + S298 = (53.097,'cal/(mol*K)','+|-',0.4), ), shortDesc = u"""""", longDesc = @@ -865,20 +888,21 @@ ) entry( - index = 38, + index = 39, label = "H2CC(T)", molecule = """ -1 C 0 0 {2,D} {3,S} {4,S} -2 C 2T 0 {1,D} -3 H 0 0 {1,S} -4 H 0 0 {1,S} +multiplicity 3 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u2 p0 c0 {1,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([9.32,10.467,11.539,12.482,14.029,15.223,17.135],'cal/(mol*K)'), - H298 = (145.946,'kcal/mol'), - S298 = (55.633,'cal/(mol*K)'), + Cpdata = ([9.32,10.467,11.539,12.482,14.029,15.223,17.135],'cal/(mol*K)','+|-',[0.3,0.5,0.5,0.5,0.5,0.5,0.4]), + H298 = (145.946,'kcal/mol','+|-',0.9), + S298 = (55.633,'cal/(mol*K)','+|-',0.3), ), shortDesc = u"""""", longDesc = @@ -888,21 +912,22 @@ ) entry( - index = 39, + index = 40, label = "C2H3", molecule = """ -1 C 0 0 {2,D} {3,S} {4,S} -2 C 1 0 {1,D} {5,S} -3 H 0 0 {1,S} -4 H 0 0 {1,S} -5 H 0 0 {2,S} +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u1 p0 c0 {1,D} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([10.415,12.276,13.886,15.235,17.385,19.047,21.768],'cal/(mol*K)'), - H298 = (71.151,'kcal/mol'), - S298 = (55.777,'cal/(mol*K)'), + Cpdata = ([10.415,12.276,13.886,15.235,17.385,19.047,21.768],'cal/(mol*K)','+|-',[0.6,0.7,0.7,0.7,0.8,0.7,0.6]), + H298 = (71.151,'kcal/mol','+|-',0.2), + S298 = (55.777,'cal/(mol*K)','+|-',0.4), ), shortDesc = u"""""", longDesc = @@ -912,21 +937,22 @@ ) entry( - index = 40, + index = 41, label = "CCH3", molecule = """ -1 C 0 0 {2,S} {3,S} {4,S} {5,S} -2 C 3Q 0 {1,S} -3 H 0 0 {1,S} -4 H 0 0 {1,S} -5 H 0 0 {1,S} +multiplicity 4 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u3 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([10.461,12.226,13.853,15.263,17.545,19.284,22.02],'cal/(mol*K)'), - H298 = (120.39,'kcal/mol'), - S298 = (56.468,'cal/(mol*K)'), + Cpdata = ([10.461,12.226,13.853,15.263,17.545,19.284,22.02],'cal/(mol*K)','+|-',[0.5,0.7,0.8,0.8,0.8,0.8,0.6]), + H298 = (120.39,'kcal/mol','+|-',0.9), + S298 = (56.468,'cal/(mol*K)','+|-',0.4), ), shortDesc = u"""""", longDesc = @@ -936,22 +962,22 @@ ) entry( - index = 41, + index = 42, label = "C2H4", molecule = """ -1 C 0 0 {2,D} {3,S} {4,S} -2 C 0 0 {1,D} {5,S} {6,S} -3 H 0 0 {1,S} -4 H 0 0 {1,S} -5 H 0 0 {2,S} -6 H 0 0 {2,S} +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([10.17,12.505,14.733,16.674,19.803,22.2,26.076],'cal/(mol*K)'), - H298 = (12.476,'kcal/mol'), - S298 = (52.254,'cal/(mol*K)'), + Cpdata = ([10.17,12.505,14.733,16.674,19.803,22.2,26.076],'cal/(mol*K)','+|-',[0.7,0.9,1,1.1,1.1,1.1,0.8]), + H298 = (12.476,'kcal/mol','+|-',0.1), + S298 = (52.254,'cal/(mol*K)','+|-',0.4), ), shortDesc = u"""""", longDesc = @@ -961,22 +987,23 @@ ) entry( - index = 42, + index = 43, label = "C2H4(T)", molecule = """ -1 C 1 0 {2,S} {3,S} {4,S} -2 C 1 0 {1,S} {5,S} {6,S} -3 H 0 0 {1,S} -4 H 0 0 {1,S} -5 H 0 0 {2,S} -6 H 0 0 {2,S} +multiplicity 3 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 C u1 p0 c0 {1,S} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([13.222,15.372,17.192,18.725,21.229,23.224,26.514],'cal/(mol*K)'), - H298 = (79.052,'kcal/mol'), - S298 = (57.013,'cal/(mol*K)'), + Cpdata = ([13.222,15.372,17.192,18.725,21.229,23.224,26.514],'cal/(mol*K)','+|-',[0.7,0.8,0.8,0.9,0.9,0.9,0.7]), + H298 = (79.052,'kcal/mol','+|-',0.9), + S298 = (57.013,'cal/(mol*K)','+|-',0.6), ), shortDesc = u"""""", longDesc = @@ -986,22 +1013,23 @@ ) entry( - index = 43, + index = 44, label = "CHCH3(S)", molecule = """ -1 C 0 0 {2,S} {3,S} {4,S} {5,S} -2 C 2S 0 {1,S} {6,S} -3 H 0 0 {1,S} -4 H 0 0 {1,S} -5 H 0 0 {1,S} -6 H 0 0 {2,S} +multiplicity 1 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u2 p0 c0 {1,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([11.521,13.507,15.431,17.15,20.007,22.231,25.785],'cal/(mol*K)'), - H298 = (87.469,'kcal/mol'), - S298 = (57.911,'cal/(mol*K)'), + Cpdata = ([11.521,13.507,15.431,17.15,20.007,22.231,25.785],'cal/(mol*K)','+|-',[0.6,0.8,0.9,1,1,1,0.7]), + H298 = (87.469,'kcal/mol','+|-',0.5), + S298 = (57.911,'cal/(mol*K)','+|-',0.4), ), shortDesc = u"""""", longDesc = @@ -1011,22 +1039,23 @@ ) entry( - index = 44, + index = 45, label = "CHCH3(T)", molecule = """ -1 C 0 0 {2,S} {3,S} {4,S} {5,S} -2 C 2T 0 {1,S} {6,S} -3 H 0 0 {1,S} -4 H 0 0 {1,S} -5 H 0 0 {1,S} -6 H 0 0 {2,S} +multiplicity 3 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u2 p0 c0 {1,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([11.007,13.097,15.099,16.86,19.742,21.977,25.583],'cal/(mol*K)'), - H298 = (84.827,'kcal/mol'), - S298 = (59.111,'cal/(mol*K)'), + Cpdata = ([11.007,13.097,15.099,16.86,19.742,21.977,25.583],'cal/(mol*K)','+|-',[0.6,0.8,0.9,1,1,1,0.8]), + H298 = (84.827,'kcal/mol','+|-',0.9), + S298 = (59.111,'cal/(mol*K)','+|-',0.4), ), shortDesc = u"""""", longDesc = @@ -1036,23 +1065,24 @@ ) entry( - index = 45, + index = 46, label = "C2H5", molecule = """ -1 C 1 0 {2,S} {3,S} {4,S} -2 C 0 0 {1,S} {5,S} {6,S} {7,S} -3 H 0 0 {1,S} -4 H 0 0 {1,S} -5 H 0 0 {2,S} -6 H 0 0 {2,S} -7 H 0 0 {2,S} +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([12.251,14.774,17.181,19.314,22.843,25.611,30.127],'cal/(mol*K)'), - H298 = (28.934,'kcal/mol'), - S298 = (59.122,'cal/(mol*K)'), + Cpdata = ([12.251,14.774,17.181,19.314,22.843,25.611,30.127],'cal/(mol*K)','+|-',[0.7,1,1.1,1.2,1.2,1.2,1]), + H298 = (28.934,'kcal/mol','+|-',0.4), + S298 = (59.122,'cal/(mol*K)','+|-',0.5), ), shortDesc = u"""""", longDesc = @@ -1062,24 +1092,24 @@ ) entry( - index = 46, + index = 47, label = "C2H6", molecule = """ -1 C 0 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 0 {1,S} {6,S} {7,S} {8,S} -3 H 0 0 {1,S} -4 H 0 0 {1,S} -5 H 0 0 {1,S} -6 H 0 0 {2,S} -7 H 0 0 {2,S} -8 H 0 0 {2,S} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([12.565,15.512,18.421,21.059,25.487,28.964,34.591],'cal/(mol*K)'), - H298 = (-20.028,'kcal/mol'), - S298 = (54.726,'cal/(mol*K)'), + Cpdata = ([12.565,15.512,18.421,21.059,25.487,28.964,34.591],'cal/(mol*K)','+|-',[0.8,1.1,1.3,1.4,1.5,1.5,1.2]), + H298 = (-20.028,'kcal/mol','+|-',0.1), + S298 = (54.726,'cal/(mol*K)','+|-',0.6), ), shortDesc = u"""""", longDesc = @@ -1089,19 +1119,20 @@ ) entry( - index = 47, + index = 48, label = "C2O(S)", molecule = """ -1 C 0 0 {2,D} {3,D} -2 C 2S 0 {1,D} -3 O 0 2 {1,D} +multiplicity 1 +1 C u0 p0 c0 {2,D} {3,D} +2 C u2 p0 c0 {1,D} +3 O u0 p2 c0 {1,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([10.245,11.021,11.645,12.161,12.939,13.461,14.149],'cal/(mol*K)'), - H298 = (110.367,'kcal/mol'), - S298 = (53.61,'cal/(mol*K)'), + Cpdata = ([10.245,11.021,11.645,12.161,12.939,13.461,14.149],'cal/(mol*K)','+|-',[0.3,0.3,0.3,0.3,0.3,0.2,0.1]), + H298 = (110.367,'kcal/mol','+|-',0.9), + S298 = (53.61,'cal/(mol*K)','+|-',0.4), ), shortDesc = u"""""", longDesc = @@ -1111,19 +1142,20 @@ ) entry( - index = 48, + index = 49, label = "C2O(T)", molecule = """ -1 C 0 0 {2,D} {3,D} -2 C 2T 0 {1,D} -3 O 0 2 {1,D} +multiplicity 3 +1 C u0 p0 c0 {2,D} {3,D} +2 C u2 p0 c0 {1,D} +3 O u0 p2 c0 {1,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([10.343,11.096,11.703,12.208,12.97,13.483,14.16],'cal/(mol*K)'), - H298 = (91.049,'kcal/mol'), - S298 = (55.836,'cal/(mol*K)'), + Cpdata = ([10.343,11.096,11.703,12.208,12.97,13.483,14.16],'cal/(mol*K)','+|-',[0.3,0.3,0.3,0.3,0.2,0.2,0.1]), + H298 = (91.049,'kcal/mol','+|-',0.8), + S298 = (55.836,'cal/(mol*K)','+|-',0.4), ), shortDesc = u"""""", longDesc = @@ -1133,20 +1165,21 @@ ) entry( - index = 49, + index = 50, label = "HCCO", molecule = """ -1 C 1 0 {2,D} {4,S} -2 C 0 0 {1,D} {3,D} -3 O 0 2 {2,D} -4 H 0 0 {1,S} +multiplicity 2 +1 C u1 p0 c0 {2,D} {4,S} +2 C u0 p0 c0 {1,D} {3,D} +3 O u0 p2 c0 {2,D} +4 H u0 p0 c0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([11.97,13.092,13.942,14.635,15.735,16.572,17.909],'cal/(mol*K)'), - H298 = (42.404,'kcal/mol'), - S298 = (58.805,'cal/(mol*K)'), + Cpdata = ([11.97,13.092,13.942,14.635,15.735,16.572,17.909],'cal/(mol*K)','+|-',[0.4,0.4,0.4,0.4,0.4,0.4,0.3]), + H298 = (42.404,'kcal/mol','+|-',0.5), + S298 = (58.805,'cal/(mol*K)','+|-',0.6), ), shortDesc = u"""""", longDesc = @@ -1156,21 +1189,21 @@ ) entry( - index = 50, + index = 51, label = "ethynol", molecule = """ -1 C 0 0 {2,T} {3,S} -2 C 0 0 {1,T} {4,S} -3 O 0 2 {1,S} {5,S} -4 H 0 0 {2,S} -5 H 0 0 {3,S} +1 C u0 p0 c0 {2,T} {3,S} +2 C u0 p0 c0 {1,T} {4,S} +3 O u0 p2 c0 {1,S} {5,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([13.438,15.172,16.461,17.467,19.01,20.208,22.286],'cal/(mol*K)'), - H298 = (22.03,'kcal/mol'), - S298 = (59.097,'cal/(mol*K)'), + Cpdata = ([13.438,15.172,16.461,17.467,19.01,20.208,22.286],'cal/(mol*K)','+|-',[0.6,0.6,0.6,0.5,0.5,0.5,0.5]), + H298 = (22.03,'kcal/mol','+|-',0.5), + S298 = (59.097,'cal/(mol*K)','+|-',0.7), ), shortDesc = u"""""", longDesc = @@ -1180,21 +1213,21 @@ ) entry( - index = 51, + index = 52, label = "ketene", molecule = """ -1 C 0 0 {2,D} {3,S} {4,S} -2 C 0 0 {1,D} {5,D} -3 H 0 0 {1,S} -4 H 0 0 {1,S} -5 O 0 2 {2,D} +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 O u0 p2 c0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([12.306,14.108,15.568,16.77,18.67,20.117,22.439],'cal/(mol*K)'), - H298 = (-11.679,'kcal/mol'), - S298 = (57.631,'cal/(mol*K)'), + Cpdata = ([12.306,14.108,15.568,16.77,18.67,20.117,22.439],'cal/(mol*K)','+|-',[0.6,0.6,0.7,0.7,0.7,0.6,0.5]), + H298 = (-11.679,'kcal/mol','+|-',0.1), + S298 = (57.631,'cal/(mol*K)','+|-',0.6), ), shortDesc = u"""""", longDesc = @@ -1204,21 +1237,22 @@ ) entry( - index = 52, + index = 53, label = "ketene(T)", molecule = """ -1 C 0 0 {2,D} {3,S} {4,S} -2 C 1 0 {1,D} {5,S} -3 O 1 2 {1,S} -4 H 0 0 {1,S} -5 H 0 0 {2,S} +multiplicity 3 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u1 p0 c0 {1,D} {5,S} +3 O u1 p2 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([13.107,15.207,16.88,18.179,19.979,21.136,22.731],'cal/(mol*K)'), - H298 = (38.991,'kcal/mol'), - S298 = (62.753,'cal/(mol*K)'), + Cpdata = ([13.107,15.207,16.88,18.179,19.979,21.136,22.731],'cal/(mol*K)','+|-',[0.8,0.8,0.7,0.6,0.4,0.3,0.2]), + H298 = (38.991,'kcal/mol','+|-',0.9), + S298 = (62.753,'cal/(mol*K)','+|-',0.8), ), shortDesc = u"""""", longDesc = @@ -1228,21 +1262,21 @@ ) entry( - index = 53, + index = 54, label = "oxirene", molecule = """ -1 C 0 0 {2,D} {3,S} {4,S} -2 C 0 0 {1,D} {3,S} {5,S} -3 O 0 2 {1,S} {2,S} -4 H 0 0 {1,S} -5 H 0 0 {2,S} +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {3,S} {5,S} +3 O u0 p2 c0 {1,S} {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([13.179,15.057,16.524,17.671,19.382,20.642,22.684],'cal/(mol*K)'), - H298 = (65.089,'kcal/mol'), - S298 = (60.479,'cal/(mol*K)'), + Cpdata = ([13.179,15.057,16.524,17.671,19.382,20.642,22.684],'cal/(mol*K)','+|-',[0.6,0.7,0.6,0.6,0.6,0.6,0.4]), + H298 = (65.089,'kcal/mol','+|-',0.9), + S298 = (60.479,'cal/(mol*K)','+|-',0.7), ), shortDesc = u"""""", longDesc = @@ -1252,22 +1286,23 @@ ) entry( - index = 54, + index = 55, label = "oxiranyl", molecule = """ -1 C 0 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 0 {1,S} {3,S} {6,S} -3 O 0 2 {1,S} {2,S} -4 H 0 0 {1,S} -5 H 0 0 {1,S} -6 H 0 0 {2,S} +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u1 p0 c0 {1,S} {3,S} {6,S} +3 O u0 p2 c0 {1,S} {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([11.243,14.159,16.706,18.77,21.828,23.989,27.256],'cal/(mol*K)'), - H298 = (39.967,'kcal/mol'), - S298 = (60.352,'cal/(mol*K)'), + Cpdata = ([11.243,14.159,16.706,18.77,21.828,23.989,27.256],'cal/(mol*K)','+|-',[0.9,1.1,1.1,1.1,1,0.9,0.7]), + H298 = (39.967,'kcal/mol','+|-',0.9), + S298 = (60.352,'cal/(mol*K)','+|-',0.5), ), shortDesc = u"""""", longDesc = @@ -1277,22 +1312,23 @@ ) entry( - index = 55, + index = 56, label = "CHCHOH", molecule = """ -1 C 0 0 {2,D} {3,S} {4,S} -2 C 1 0 {1,D} {5,S} -3 O 0 2 {1,S} {6,S} -4 H 0 0 {1,S} -5 H 0 0 {2,S} -6 H 0 0 {3,S} +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u1 p0 c0 {1,D} {5,S} +3 O u0 p2 c0 {1,S} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([14.653,17.718,19.999,21.591,23.584,24.881,27.021],'cal/(mol*K)'), - H298 = (31.463,'kcal/mol'), - S298 = (62.748,'cal/(mol*K)'), + Cpdata = ([14.653,17.718,19.999,21.591,23.584,24.881,27.021],'cal/(mol*K)','+|-',[1.2,1.2,1,0.7,0.4,0.3,0.3]), + H298 = (31.463,'kcal/mol','+|-',0.9), + S298 = (62.748,'cal/(mol*K)','+|-',0.9), ), shortDesc = u"""""", longDesc = @@ -1302,22 +1338,23 @@ ) entry( - index = 56, + index = 57, label = "CH2COH", molecule = """ -1 C 0 0 {2,D} {4,S} {5,S} -2 C 1 0 {1,D} {3,S} -3 O 0 2 {2,S} {6,S} -4 H 0 0 {1,S} -5 H 0 0 {1,S} -6 H 0 0 {3,S} +multiplicity 2 +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u1 p0 c0 {1,D} {3,S} +3 O u0 p2 c0 {2,S} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([14.363,16.856,18.744,20.19,22.32,23.901,26.535],'cal/(mol*K)'), - H298 = (27.838,'kcal/mol'), - S298 = (64.116,'cal/(mol*K)'), + Cpdata = ([14.363,16.856,18.744,20.19,22.32,23.901,26.535],'cal/(mol*K)','+|-',[0.9,0.8,0.8,0.7,0.6,0.6,0.5]), + H298 = (27.838,'kcal/mol','+|-',0.9), + S298 = (64.116,'cal/(mol*K)','+|-',0.8), ), shortDesc = u"""""", longDesc = @@ -1327,22 +1364,23 @@ ) entry( - index = 57, + index = 58, label = "vinoxy", molecule = """ -1 C 1 0 {2,S} {4,S} {5,S} -2 C 0 0 {1,S} {3,D} {6,S} -3 O 0 2 {2,D} -4 H 0 0 {1,S} -5 H 0 0 {1,S} -6 H 0 0 {2,S} +multiplicity 2 +1 C u1 p0 c0 {2,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 O u0 p2 c0 {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([12.72,15.276,17.486,19.318,22.133,24.186,27.351],'cal/(mol*K)'), - H298 = (4.427,'kcal/mol'), - S298 = (61.853,'cal/(mol*K)'), + Cpdata = ([12.72,15.276,17.486,19.318,22.133,24.186,27.351],'cal/(mol*K)','+|-',[0.8,1,1,1,1,0.9,0.7]), + H298 = (4.427,'kcal/mol','+|-',0.9), + S298 = (61.853,'cal/(mol*K)','+|-',0.6), ), shortDesc = u"""""", longDesc = @@ -1352,22 +1390,23 @@ ) entry( - index = 58, + index = 59, label = "acetyl", molecule = """ -1 C 0 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 0 {1,S} {6,D} -3 H 0 0 {1,S} -4 H 0 0 {1,S} -5 H 0 0 {1,S} -6 O 0 2 {2,D} +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u1 p0 c0 {1,S} {6,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 O u0 p2 c0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([12.064,14.111,16.078,17.824,20.667,22.815,26.158],'cal/(mol*K)'), - H298 = (-2.271,'kcal/mol'), - S298 = (63.738,'cal/(mol*K)'), + Cpdata = ([12.064,14.111,16.078,17.824,20.667,22.815,26.158],'cal/(mol*K)','+|-',[0.6,0.8,0.9,1,1,0.9,0.7]), + H298 = (-2.271,'kcal/mol','+|-',0.1), + S298 = (63.738,'cal/(mol*K)','+|-',0.5), ), shortDesc = u"""""", longDesc = @@ -1377,23 +1416,23 @@ ) entry( - index = 59, + index = 60, label = "oxirane", molecule = """ -1 C 0 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 2 {1,S} {2,S} -4 H 0 0 {1,S} -5 H 0 0 {1,S} -6 H 0 0 {2,S} -7 H 0 0 {2,S} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 O u0 p2 c0 {1,S} {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([11.426,14.853,17.98,20.587,24.544,27.388,31.722],'cal/(mol*K)'), - H298 = (-12.356,'kcal/mol'), - S298 = (57.942,'cal/(mol*K)'), + Cpdata = ([11.426,14.853,17.98,20.587,24.544,27.388,31.722],'cal/(mol*K)','+|-',[1,1.3,1.4,1.4,1.3,1.2,0.9]), + H298 = (-12.356,'kcal/mol','+|-',0.6), + S298 = (57.942,'cal/(mol*K)','+|-',0.5), ), shortDesc = u"""""", longDesc = @@ -1403,23 +1442,23 @@ ) entry( - index = 60, + index = 61, label = "ethenol", molecule = """ -1 C 0 0 {2,D} {3,S} {4,S} -2 C 0 0 {1,D} {5,S} {6,S} -3 O 0 2 {1,S} {7,S} -4 H 0 0 {1,S} -5 H 0 0 {2,S} -6 H 0 0 {2,S} -7 H 0 0 {3,S} +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 O u0 p2 c0 {1,S} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([15.024,18.066,20.543,22.511,25.445,27.605,31.144],'cal/(mol*K)'), - H298 = (-29.857,'kcal/mol'), - S298 = (62.176,'cal/(mol*K)'), + Cpdata = ([15.024,18.066,20.543,22.511,25.445,27.605,31.144],'cal/(mol*K)','+|-',[1,1,1,0.9,0.8,0.8,0.7]), + H298 = (-29.857,'kcal/mol','+|-',0.9), + S298 = (62.176,'cal/(mol*K)','+|-',1), ), shortDesc = u"""""", longDesc = @@ -1429,23 +1468,23 @@ ) entry( - index = 61, + index = 62, label = "CH3CHO", molecule = """ -1 C 0 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 0 {1,S} {6,D} {7,S} -3 H 0 0 {1,S} -4 H 0 0 {1,S} -5 H 0 0 {1,S} -6 O 0 2 {2,D} -7 H 0 0 {2,S} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,D} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 O u0 p2 c0 {2,D} +7 H u0 p0 c0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([12.966,15.477,17.954,20.181,23.829,26.589,30.869],'cal/(mol*K)'), - H298 = (-39.589,'kcal/mol'), - S298 = (62.986,'cal/(mol*K)'), + Cpdata = ([12.966,15.477,17.954,20.181,23.829,26.589,30.869],'cal/(mol*K)','+|-',[0.6,1,1.1,1.2,1.2,1.2,0.9]), + H298 = (-39.589,'kcal/mol','+|-',0.1), + S298 = (62.986,'cal/(mol*K)','+|-',0.6), ), shortDesc = u"""""", longDesc = @@ -1455,24 +1494,25 @@ ) entry( - index = 62, + index = 63, label = "CH3CH2O", molecule = """ -1 C 0 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 0 {1,S} {3,S} {7,S} {8,S} -3 O 1 2 {2,S} -4 H 0 0 {1,S} -5 H 0 0 {1,S} -6 H 0 0 {1,S} -7 H 0 0 {2,S} -8 H 0 0 {2,S} +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +3 O u1 p2 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([15.802,18.824,21.653,24.132,28.151,31.206,36.006],'cal/(mol*K)'), - H298 = (-3.059,'kcal/mol'), - S298 = (66.844,'cal/(mol*K)'), + Cpdata = ([15.802,18.824,21.653,24.132,28.151,31.206,36.006],'cal/(mol*K)','+|-',[0.8,1.1,1.2,1.3,1.3,1.3,1]), + H298 = (-3.059,'kcal/mol','+|-',0.4), + S298 = (66.844,'cal/(mol*K)','+|-',1), ), shortDesc = u"""""", longDesc = @@ -1482,24 +1522,25 @@ ) entry( - index = 63, + index = 64, label = "CH3OCH2", molecule = """ -1 C 0 0 {3,S} {4,S} {5,S} {6,S} -2 C 1 0 {3,S} {7,S} {8,S} -3 O 0 2 {1,S} {2,S} -4 H 0 0 {1,S} -5 H 0 0 {1,S} -6 H 0 0 {1,S} -7 H 0 0 {2,S} -8 H 0 0 {2,S} +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u1 p0 c0 {3,S} {7,S} {8,S} +3 O u0 p2 c0 {1,S} {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([15.533,18.29,21.024,23.462,27.406,30.387,35.08],'cal/(mol*K)'), - H298 = (0.773,'kcal/mol'), - S298 = (67.315,'cal/(mol*K)'), + Cpdata = ([15.533,18.29,21.024,23.462,27.406,30.387,35.08],'cal/(mol*K)','+|-',[0.7,1.1,1.2,1.3,1.3,1.2,0.9]), + H298 = (0.773,'kcal/mol','+|-',0.9), + S298 = (67.315,'cal/(mol*K)','+|-',0.9), ), shortDesc = u"""""", longDesc = @@ -1509,24 +1550,25 @@ ) entry( - index = 64, + index = 65, label = "CH2CH2OH", molecule = """ -1 C 0 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 0 {1,S} {6,S} {7,S} -3 O 0 2 {1,S} {8,S} -4 H 0 0 {1,S} -5 H 0 0 {1,S} -6 H 0 0 {2,S} -7 H 0 0 {2,S} -8 H 0 0 {3,S} +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u1 p0 c0 {1,S} {6,S} {7,S} +3 O u0 p2 c0 {1,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([16.841,19.488,21.955,24.106,27.598,30.309,34.795],'cal/(mol*K)'), - H298 = (-5.946,'kcal/mol'), - S298 = (69.419,'cal/(mol*K)'), + Cpdata = ([16.841,19.488,21.955,24.106,27.598,30.309,34.795],'cal/(mol*K)','+|-',[0.5,0.8,1,1.1,1.1,1.1,0.9]), + H298 = (-5.946,'kcal/mol','+|-',0.4), + S298 = (69.419,'cal/(mol*K)','+|-',1.1), ), shortDesc = u"""""", longDesc = @@ -1536,24 +1578,25 @@ ) entry( - index = 65, + index = 66, label = "CH3CHOH", molecule = """ -1 C 0 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 0 {1,S} {3,S} {7,S} -3 O 0 2 {2,S} {8,S} -4 H 0 0 {1,S} -5 H 0 0 {1,S} -6 H 0 0 {1,S} -7 H 0 0 {2,S} -8 H 0 0 {3,S} +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u1 p0 c0 {1,S} {3,S} {7,S} +3 O u0 p2 c0 {2,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([15.825,18.764,21.494,23.839,27.553,30.36,34.892],'cal/(mol*K)'), - H298 = (-13.048,'kcal/mol'), - S298 = (68.089,'cal/(mol*K)'), + Cpdata = ([15.825,18.764,21.494,23.839,27.553,30.36,34.892],'cal/(mol*K)','+|-',[0.8,1,1.2,1.2,1.2,1.1,0.9]), + H298 = (-13.048,'kcal/mol','+|-',0.3), + S298 = (68.089,'cal/(mol*K)','+|-',0.9), ), shortDesc = u"""""", longDesc = @@ -1563,25 +1606,25 @@ ) entry( - index = 66, + index = 67, label = "ethanol", molecule = """ -1 C 0 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 0 {1,S} {6,S} {7,S} {8,S} -3 O 0 2 {1,S} {9,S} -4 H 0 0 {1,S} -5 H 0 0 {1,S} -6 H 0 0 {2,S} -7 H 0 0 {2,S} -8 H 0 0 {2,S} -9 H 0 0 {3,S} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 O u0 p2 c0 {1,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([15.674,19.241,22.574,25.462,30.088,33.605,39.265],'cal/(mol*K)'), - H298 = (-56.422,'kcal/mol'), - S298 = (66.773,'cal/(mol*K)'), + Cpdata = ([15.674,19.241,22.574,25.462,30.088,33.605,39.265],'cal/(mol*K)','+|-',[1,1.3,1.4,1.5,1.5,1.4,1.2]), + H298 = (-56.422,'kcal/mol','+|-',0.4), + S298 = (66.773,'cal/(mol*K)','+|-',0.9), ), shortDesc = u"""""", longDesc = @@ -1591,25 +1634,25 @@ ) entry( - index = 67, + index = 68, label = "DME", molecule = """ -1 C 0 0 {3,S} {4,S} {5,S} {6,S} -2 C 0 0 {3,S} {7,S} {8,S} {9,S} -3 O 0 2 {1,S} {2,S} -4 H 0 0 {1,S} -5 H 0 0 {1,S} -6 H 0 0 {1,S} -7 H 0 0 {2,S} -8 H 0 0 {2,S} -9 H 0 0 {2,S} +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 O u0 p2 c0 {1,S} {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([15.775,18.915,22.066,24.947,29.763,33.488,39.389],'cal/(mol*K)'), - H298 = (-43.917,'kcal/mol'), - S298 = (63.856,'cal/(mol*K)'), + Cpdata = ([15.775,18.915,22.066,24.947,29.763,33.488,39.389],'cal/(mol*K)','+|-',[0.8,1.1,1.3,1.4,1.5,1.5,1.2]), + H298 = (-43.917,'kcal/mol','+|-',0.2), + S298 = (63.856,'cal/(mol*K)','+|-',1), ), shortDesc = u"""""", longDesc = @@ -1619,20 +1662,21 @@ ) entry( - index = 68, + index = 69, label = "OCCO(T)", molecule = """ -1 O 1 2 {2,S} -2 C 0 0 {1,S} {3,T} -3 C 0 0 {2,T} {4,S} -4 O 1 2 {3,S} +multiplicity 3 +1 O u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {4,S} +4 O u1 p2 c0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([14.208,15.201,15.983,16.649,17.719,18.49,19.579],'cal/(mol*K)'), - H298 = (4.834,'kcal/mol'), - S298 = (61.184,'cal/(mol*K)'), + Cpdata = ([14.208,15.201,15.983,16.649,17.719,18.49,19.579],'cal/(mol*K)','+|-',[0.4,0.3,0.4,0.4,0.4,0.3,0.2]), + H298 = (4.834,'kcal/mol','+|-',0.9), + S298 = (61.184,'cal/(mol*K)','+|-',0.8), ), shortDesc = u"""""", longDesc = @@ -1642,21 +1686,22 @@ ) entry( - index = 69, + index = 70, label = "OCHCO", molecule = """ -1 C 0 0 {2,S} {3,D} {4,S} -2 C 1 0 {1,S} {5,D} -3 O 0 2 {1,D} -4 H 0 0 {1,S} -5 O 0 2 {2,D} +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 C u1 p0 c0 {1,S} {5,D} +3 O u0 p2 c0 {1,D} +4 H u0 p0 c0 {1,S} +5 O u0 p2 c0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([13.857,15.602,17.092,18.334,20.23,21.559,23.46],'cal/(mol*K)'), - H298 = (-14.899,'kcal/mol'), - S298 = (67.191,'cal/(mol*K)'), + Cpdata = ([13.857,15.602,17.092,18.334,20.23,21.559,23.46],'cal/(mol*K)','+|-',[0.6,0.7,0.7,0.7,0.6,0.6,0.4]), + H298 = (-14.899,'kcal/mol','+|-',0.4), + S298 = (67.191,'cal/(mol*K)','+|-',0.7), ), shortDesc = u"""""", longDesc = @@ -1666,21 +1711,22 @@ ) entry( - index = 70, + index = 71, label = "OCCOH", molecule = """ -1 C 0 0 {2,T} {3,S} -2 C 0 0 {1,T} {4,S} -3 O 0 2 {1,S} {5,S} -4 O 1 2 {2,S} -5 H 0 0 {3,S} +multiplicity 2 +1 C u0 p0 c0 {2,T} {3,S} +2 C u0 p0 c0 {1,T} {4,S} +3 O u0 p2 c0 {1,S} {5,S} +4 O u1 p2 c0 {2,S} +5 H u0 p0 c0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([14.276,16.054,17.471,18.612,20.304,21.483,23.249],'cal/(mol*K)'), - H298 = (5.313,'kcal/mol'), - S298 = (65.745,'cal/(mol*K)'), + Cpdata = ([14.276,16.054,17.471,18.612,20.304,21.483,23.249],'cal/(mol*K)','+|-',[0.6,0.6,0.6,0.6,0.6,0.5,0.4]), + H298 = (5.313,'kcal/mol','+|-',0.9), + S298 = (65.745,'cal/(mol*K)','+|-',0.8), ), shortDesc = u"""""", longDesc = @@ -1690,22 +1736,22 @@ ) entry( - index = 71, + index = 72, label = "glyoxal", molecule = """ -1 C 0 0 {2,S} {3,D} {5,S} -2 C 0 0 {1,S} {4,D} {6,S} -3 O 0 2 {1,D} -4 O 0 2 {2,D} -5 H 0 0 {1,S} -6 H 0 0 {2,S} +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 O u0 p2 c0 {1,D} +4 O u0 p2 c0 {2,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([14.478,17.028,19.406,21.413,24.263,26.01,28.192],'cal/(mol*K)'), - H298 = (-50.919,'kcal/mol'), - S298 = (64.554,'cal/(mol*K)'), + Cpdata = ([14.478,17.028,19.406,21.413,24.263,26.01,28.192],'cal/(mol*K)','+|-',[0.8,1.1,1.2,1.1,0.8,0.5,0.2]), + H298 = (-50.919,'kcal/mol','+|-',0.9), + S298 = (64.554,'cal/(mol*K)','+|-',0.8), ), shortDesc = u"""""", longDesc = @@ -1715,22 +1761,22 @@ ) entry( - index = 72, + index = 73, label = "oxiranone", molecule = """ -1 C 0 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 0 {1,S} {3,S} {6,D} -3 O 0 2 {1,S} {2,S} -4 H 0 0 {1,S} -5 H 0 0 {1,S} -6 O 0 2 {2,D} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {6,D} +3 O u0 p2 c0 {1,S} {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 O u0 p2 c0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([13.081,15.993,18.414,20.353,23.198,25.16,28.016],'cal/(mol*K)'), - H298 = (-41.023,'kcal/mol'), - S298 = (63.082,'cal/(mol*K)'), + Cpdata = ([13.081,15.993,18.414,20.353,23.198,25.16,28.016],'cal/(mol*K)','+|-',[0.9,1.1,1.1,1,0.9,0.8,0.6]), + H298 = (-41.023,'kcal/mol','+|-',0.9), + S298 = (63.082,'cal/(mol*K)','+|-',0.7), ), shortDesc = u"""""", longDesc = @@ -1740,22 +1786,22 @@ ) entry( - index = 73, + index = 74, label = "hydroxyketene", molecule = """ -1 C 0 0 {2,S} {3,D} {4,S} -2 O 0 2 {1,S} {6,S} -3 C 0 0 {1,D} {5,D} -4 H 0 0 {1,S} -5 O 0 2 {3,D} -6 H 0 0 {2,S} +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 O u0 p2 c0 {1,S} {6,S} +3 C u0 p0 c0 {1,D} {5,D} +4 H u0 p0 c0 {1,S} +5 O u0 p2 c0 {3,D} +6 H u0 p0 c0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([15.92,18.159,19.881,21.236,23.268,24.755,27.132],'cal/(mol*K)'), - H298 = (-36.154,'kcal/mol'), - S298 = (66.577,'cal/(mol*K)'), + Cpdata = ([15.92,18.159,19.881,21.236,23.268,24.755,27.132],'cal/(mol*K)','+|-',[0.7,0.7,0.7,0.6,0.6,0.6,0.5]), + H298 = (-36.154,'kcal/mol','+|-',0.9), + S298 = (66.577,'cal/(mol*K)','+|-',1), ), shortDesc = u"""""", longDesc = @@ -1765,22 +1811,22 @@ ) entry( - index = 74, + index = 75, label = "ethynediol", molecule = """ -1 C 0 0 {2,T} {4,S} -2 C 0 0 {1,T} {3,S} -3 O 0 2 {2,S} {5,S} -4 O 0 2 {1,S} {6,S} -5 H 0 0 {3,S} -6 H 0 0 {4,S} +1 C u0 p0 c0 {2,T} {4,S} +2 C u0 p0 c0 {1,T} {3,S} +3 O u0 p2 c0 {2,S} {5,S} +4 O u0 p2 c0 {1,S} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([17.316,18.995,20.349,21.46,23.198,24.538,26.841],'cal/(mol*K)'), - H298 = (-5.13,'kcal/mol'), - S298 = (67.354,'cal/(mol*K)'), + Cpdata = ([17.316,18.995,20.349,21.46,23.198,24.538,26.841],'cal/(mol*K)','+|-',[0.5,0.5,0.5,0.5,0.6,0.6,0.5]), + H298 = (-5.13,'kcal/mol','+|-',0.9), + S298 = (67.354,'cal/(mol*K)','+|-',1.1), ), shortDesc = u"""""", longDesc = @@ -1790,23 +1836,24 @@ ) entry( - index = 75, + index = 76, label = "CH2CHOO", molecule = """ -1 C 0 0 {2,D} {3,S} {4,S} -2 C 0 0 {1,D} {5,S} {6,S} -3 O 0 2 {1,S} {7,S} -4 H 0 0 {1,S} -5 H 0 0 {2,S} -6 H 0 0 {2,S} -7 O 1 2 {3,S} +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 O u0 p2 c0 {1,S} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 O u1 p2 c0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([16.796,20.057,22.697,24.76,27.694,29.683,32.629],'cal/(mol*K)'), - H298 = (27.516,'kcal/mol'), - S298 = (68.05,'cal/(mol*K)'), + Cpdata = ([16.796,20.057,22.697,24.76,27.694,29.683,32.629],'cal/(mol*K)','+|-',[1.1,1.1,1.1,1,0.8,0.7,0.5]), + H298 = (27.516,'kcal/mol','+|-',0.9), + S298 = (68.05,'cal/(mol*K)','+|-',1.1), ), shortDesc = u"""""", longDesc = @@ -1816,23 +1863,24 @@ ) entry( - index = 76, + index = 77, label = "CHCHOOH", molecule = """ -1 C 0 0 {2,S} {3,D} {5,S} -2 O 0 2 {1,S} {4,S} -3 C 1 0 {1,D} {6,S} -4 O 0 2 {2,S} {7,S} -5 H 0 0 {1,S} -6 H 0 0 {3,S} -7 H 0 0 {4,S} +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 O u0 p2 c0 {1,S} {4,S} +3 C u1 p0 c0 {1,D} {6,S} +4 O u0 p2 c0 {2,S} {7,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([18.5,21.013,23.088,24.719,27.092,28.788,31.504],'cal/(mol*K)'), - H298 = (53.494,'kcal/mol'), - S298 = (74.802,'cal/(mol*K)'), + Cpdata = ([18.5,21.013,23.088,24.719,27.092,28.788,31.504],'cal/(mol*K)','+|-',[0.6,0.8,0.8,0.8,0.7,0.6,0.5]), + H298 = (53.494,'kcal/mol','+|-',0.9), + S298 = (74.802,'cal/(mol*K)','+|-',1.2), ), shortDesc = u"""""", longDesc = @@ -1842,23 +1890,24 @@ ) entry( - index = 77, + index = 78, label = "OCH2CHO", molecule = """ -1 C 0 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 0 {1,S} {6,D} {7,S} -3 O 1 2 {1,S} -4 H 0 0 {1,S} -5 H 0 0 {1,S} -6 O 0 2 {2,D} -7 H 0 0 {2,S} +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,D} {7,S} +3 O u1 p2 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 O u0 p2 c0 {2,D} +7 H u0 p0 c0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([15.735,19.025,21.803,24.021,27.241,29.443,32.623],'cal/(mol*K)'), - H298 = (-18.263,'kcal/mol'), - S298 = (70.091,'cal/(mol*K)'), + Cpdata = ([15.735,19.025,21.803,24.021,27.241,29.443,32.623],'cal/(mol*K)','+|-',[1.1,1.3,1.3,1.2,1,0.8,0.6]), + H298 = (-18.263,'kcal/mol','+|-',0.9), + S298 = (70.091,'cal/(mol*K)','+|-',0.9), ), shortDesc = u"""""", longDesc = @@ -1868,23 +1917,24 @@ ) entry( - index = 78, + index = 79, label = "CH2OCHO", molecule = """ -1 C 1 0 {3,S} {5,S} {6,S} -2 C 0 0 {3,S} {4,D} {7,S} -3 O 0 2 {1,S} {2,S} -4 O 0 2 {2,D} -5 H 0 0 {1,S} -6 H 0 0 {1,S} -7 H 0 0 {2,S} +multiplicity 2 +1 C u1 p0 c0 {3,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {4,D} {7,S} +3 O u0 p2 c0 {1,S} {2,S} +4 O u0 p2 c0 {2,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([17.173,20.159,22.873,25.133,28.423,30.563,33.294],'cal/(mol*K)'), - H298 = (-37.259,'kcal/mol'), - S298 = (70.119,'cal/(mol*K)'), + Cpdata = ([17.173,20.159,22.873,25.133,28.423,30.563,33.294],'cal/(mol*K)','+|-',[1,1.3,1.4,1.3,1,0.8,0.3]), + H298 = (-37.259,'kcal/mol','+|-',0.9), + S298 = (70.119,'cal/(mol*K)','+|-',1.1), ), shortDesc = u"""""", longDesc = @@ -1894,23 +1944,24 @@ ) entry( - index = 79, + index = 80, label = "CH3OCO", molecule = """ -1 C 0 0 {2,S} {4,S} {5,S} {6,S} -2 O 0 2 {1,S} {3,S} -3 C 1 0 {2,S} {7,D} -4 H 0 0 {1,S} -5 H 0 0 {1,S} -6 H 0 0 {1,S} -7 O 0 2 {3,D} +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 O u0 p2 c0 {1,S} {3,S} +3 C u1 p0 c0 {2,S} {7,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 O u0 p2 c0 {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([15.263,17.744,20.194,22.368,25.812,28.271,31.762],'cal/(mol*K)'), - H298 = (-37.616,'kcal/mol'), - S298 = (70.503,'cal/(mol*K)'), + Cpdata = ([15.263,17.744,20.194,22.368,25.812,28.271,31.762],'cal/(mol*K)','+|-',[0.7,1,1.2,1.2,1.2,1,0.6]), + H298 = (-37.616,'kcal/mol','+|-',0.9), + S298 = (70.503,'cal/(mol*K)','+|-',0.8), ), shortDesc = u"""""", longDesc = @@ -1920,23 +1971,24 @@ ) entry( - index = 80, + index = 81, label = "cC2H3O2", molecule = """ -1 C 0 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 0 {1,S} {3,S} {6,S} {7,S} -3 O 0 2 {1,S} {2,S} -4 O 1 2 {1,S} -5 H 0 0 {1,S} -6 H 0 0 {2,S} -7 H 0 0 {2,S} +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 O u0 p2 c0 {1,S} {2,S} +4 O u1 p2 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([15.486,18.872,21.696,23.961,27.294,29.62,33.074],'cal/(mol*K)'), - H298 = (-8.906,'kcal/mol'), - S298 = (67.786,'cal/(mol*K)'), + Cpdata = ([15.486,18.872,21.696,23.961,27.294,29.62,33.074],'cal/(mol*K)','+|-',[1.1,1.3,1.3,1.2,1.1,1,0.7]), + H298 = (-8.906,'kcal/mol','+|-',0.9), + S298 = (67.786,'cal/(mol*K)','+|-',0.9), ), shortDesc = u"""""", longDesc = @@ -1946,23 +1998,24 @@ ) entry( - index = 81, + index = 82, label = "acetyloxy", molecule = """ -1 C 0 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 0 {1,S} {6,D} {7,S} -3 H 0 0 {1,S} -4 H 0 0 {1,S} -5 H 0 0 {1,S} -6 O 0 2 {2,D} -7 O 1 2 {2,S} +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,D} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 O u0 p2 c0 {2,D} +7 O u1 p2 c0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([14.611,17.659,20.335,22.562,25.943,28.347,31.931],'cal/(mol*K)'), - H298 = (-44.885,'kcal/mol'), - S298 = (67.738,'cal/(mol*K)'), + Cpdata = ([14.611,17.659,20.335,22.562,25.943,28.347,31.931],'cal/(mol*K)','+|-',[0.9,1.2,1.2,1.2,1.1,1,0.7]), + H298 = (-44.885,'kcal/mol','+|-',0.9), + S298 = (67.738,'cal/(mol*K)','+|-',0.7), ), shortDesc = u"""""", longDesc = @@ -1972,23 +2025,24 @@ ) entry( - index = 82, + index = 83, label = "CH2COOH", molecule = """ -1 C 0 0 {2,S} {3,S} {4,D} -2 C 1 0 {1,S} {5,S} {6,S} -3 O 0 2 {1,S} {7,S} -4 O 0 2 {1,D} -5 H 0 0 {2,S} -6 H 0 0 {2,S} -7 H 0 0 {3,S} +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 C u1 p0 c0 {1,S} {5,S} {6,S} +3 O u0 p2 c0 {1,S} {7,S} +4 O u0 p2 c0 {1,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([16.495,19.865,22.653,24.954,28.451,30.839,33.784],'cal/(mol*K)'), - H298 = (-55.793,'kcal/mol'), - S298 = (67.8,'cal/(mol*K)'), + Cpdata = ([16.495,19.865,22.653,24.954,28.451,30.839,33.784],'cal/(mol*K)','+|-',[1.1,1.3,1.4,1.4,1.3,1,0.3]), + H298 = (-55.793,'kcal/mol','+|-',0.9), + S298 = (67.8,'cal/(mol*K)','+|-',1), ), shortDesc = u"""""", longDesc = @@ -1998,24 +2052,24 @@ ) entry( - index = 83, + index = 84, label = "CH2CHOOH", molecule = """ -1 C 0 0 {2,D} {3,S} {5,S} -2 C 0 0 {1,D} {6,S} {7,S} -3 O 0 2 {1,S} {4,S} -4 O 0 2 {3,S} {8,S} -5 H 0 0 {1,S} -6 H 0 0 {2,S} -7 H 0 0 {2,S} -8 H 0 0 {4,S} +1 C u0 p0 c0 {2,D} {3,S} {5,S} +2 C u0 p0 c0 {1,D} {6,S} {7,S} +3 O u0 p2 c0 {1,S} {4,S} +4 O u0 p2 c0 {3,S} {8,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([18.382,21.576,24.393,26.691,30.095,32.505,36.237],'cal/(mol*K)'), - H298 = (-9.2,'kcal/mol'), - S298 = (73.038,'cal/(mol*K)'), + Cpdata = ([18.382,21.576,24.393,26.691,30.095,32.505,36.237],'cal/(mol*K)','+|-',[0.8,1.1,1.2,1.2,1,0.9,0.7]), + H298 = (-9.2,'kcal/mol','+|-',0.9), + S298 = (73.038,'cal/(mol*K)','+|-',1.2), ), shortDesc = u"""""", longDesc = @@ -2025,24 +2079,24 @@ ) entry( - index = 84, + index = 85, label = "acetic_acid", molecule = """ -1 C 0 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 0 {1,S} {3,S} {7,D} -3 O 0 2 {2,S} {8,S} -4 H 0 0 {1,S} -5 H 0 0 {1,S} -6 H 0 0 {1,S} -7 O 0 2 {2,D} -8 H 0 0 {3,S} +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {7,D} +3 O u0 p2 c0 {2,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 O u0 p2 c0 {2,D} +8 H u0 p0 c0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([15.539,19.209,22.499,25.328,29.785,32.989,37.443],'cal/(mol*K)'), - H298 = (-103.256,'kcal/mol'), - S298 = (68.232,'cal/(mol*K)'), + Cpdata = ([15.539,19.209,22.499,25.328,29.785,32.989,37.443],'cal/(mol*K)','+|-',[1.2,1.5,1.6,1.7,1.6,1.4,0.7]), + H298 = (-103.256,'kcal/mol','+|-',0.4), + S298 = (68.232,'cal/(mol*K)','+|-',0.8), ), shortDesc = u"""""", longDesc = @@ -2052,24 +2106,24 @@ ) entry( - index = 85, + index = 86, label = "methyl_formate", molecule = """ -1 C 0 0 {3,S} {4,S} {5,S} {6,S} -2 C 0 0 {3,S} {7,D} {8,S} -3 O 0 2 {1,S} {2,S} -4 H 0 0 {1,S} -5 H 0 0 {1,S} -6 H 0 0 {1,S} -7 O 0 2 {2,D} -8 H 0 0 {2,S} +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,D} {8,S} +3 O u0 p2 c0 {1,S} {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 O u0 p2 c0 {2,D} +8 H u0 p0 c0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([15.451,18.667,21.952,24.911,29.595,32.888,37.375],'cal/(mol*K)'), - H298 = (-85.596,'kcal/mol'), - S298 = (69.003,'cal/(mol*K)'), + Cpdata = ([15.451,18.667,21.952,24.911,29.595,32.888,37.375],'cal/(mol*K)','+|-',[0.9,1.4,1.7,1.8,1.6,1.4,0.7]), + H298 = (-85.596,'kcal/mol','+|-',0.2), + S298 = (69.003,'cal/(mol*K)','+|-',0.9), ), shortDesc = u"""""", longDesc = @@ -2079,24 +2133,24 @@ ) entry( - index = 86, + index = 87, label = "HOCHCHOH", molecule = """ -1 C 0 0 {2,D} {3,S} {5,S} -2 C 0 0 {1,D} {4,S} {6,S} -3 O 0 2 {1,S} {7,S} -4 O 0 2 {2,S} {8,S} -5 H 0 0 {1,S} -6 H 0 0 {2,S} -7 H 0 0 {3,S} -8 H 0 0 {4,S} +1 C u0 p0 c0 {2,D} {3,S} {5,S} +2 C u0 p0 c0 {1,D} {4,S} {6,S} +3 O u0 p2 c0 {1,S} {7,S} +4 O u0 p2 c0 {2,S} {8,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([17.079,21.406,25.07,27.861,31.436,33.559,36.617],'cal/(mol*K)'), - H298 = (-68.797,'kcal/mol'), - S298 = (68.764,'cal/(mol*K)'), + Cpdata = ([17.079,21.406,25.07,27.861,31.436,33.559,36.617],'cal/(mol*K)','+|-',[1.5,1.9,1.8,1.5,0.9,0.6,0.4]), + H298 = (-68.797,'kcal/mol','+|-',0.9), + S298 = (68.764,'cal/(mol*K)','+|-',1.1), ), shortDesc = u"""""", longDesc = @@ -2106,24 +2160,24 @@ ) entry( - index = 87, + index = 88, label = "HOCH2CHO", molecule = """ -1 C 0 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 0 {1,S} {6,D} {7,S} -3 O 0 2 {1,S} {8,S} -4 H 0 0 {1,S} -5 H 0 0 {1,S} -6 O 0 2 {2,D} -7 H 0 0 {2,S} -8 H 0 0 {3,S} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,D} {7,S} +3 O u0 p2 c0 {1,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 O u0 p2 c0 {2,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([17.667,21.961,25.631,28.398,31.96,34.133,37.211],'cal/(mol*K)'), - H298 = (-76.04,'kcal/mol'), - S298 = (68.745,'cal/(mol*K)'), + Cpdata = ([17.667,21.961,25.631,28.398,31.96,34.133,37.211],'cal/(mol*K)','+|-',[1.6,1.9,1.7,1.3,0.8,0.5,0.3]), + H298 = (-76.04,'kcal/mol','+|-',0.9), + S298 = (68.745,'cal/(mol*K)','+|-',1.2), ), shortDesc = u"""""", longDesc = @@ -2133,25 +2187,26 @@ ) entry( - index = 88, + index = 89, label = "CH3CH2OO", molecule = """ -1 C 0 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 0 {1,S} {6,S} {7,S} {8,S} -3 O 0 2 {1,S} {9,S} -4 H 0 0 {1,S} -5 H 0 0 {1,S} -6 H 0 0 {2,S} -7 H 0 0 {2,S} -8 H 0 0 {2,S} -9 O 1 2 {3,S} +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 O u0 p2 c0 {1,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 O u1 p2 c0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([17.576,21.349,24.744,27.614,32.088,35.388,40.506],'cal/(mol*K)'), - H298 = (-5.033,'kcal/mol'), - S298 = (74.152,'cal/(mol*K)'), + Cpdata = ([17.576,21.349,24.744,27.614,32.088,35.388,40.506],'cal/(mol*K)','+|-',[1.1,1.4,1.4,1.4,1.4,1.3,1]), + H298 = (-5.033,'kcal/mol','+|-',0.9), + S298 = (74.152,'cal/(mol*K)','+|-',1.1), ), shortDesc = u"""""", longDesc = @@ -2161,25 +2216,26 @@ ) entry( - index = 89, + index = 90, label = "CH2CH2OOH", molecule = """ -1 C 0 0 {2,S} {3,S} {5,S} {6,S} -2 C 1 0 {1,S} {7,S} {8,S} -3 O 0 2 {1,S} {4,S} -4 O 0 2 {3,S} {9,S} -5 H 0 0 {1,S} -6 H 0 0 {1,S} -7 H 0 0 {2,S} -8 H 0 0 {2,S} -9 H 0 0 {4,S} +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u1 p0 c0 {1,S} {7,S} {8,S} +3 O u0 p2 c0 {1,S} {4,S} +4 O u0 p2 c0 {3,S} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([19.841,23.332,26.389,28.922,32.8,35.647,40.14],'cal/(mol*K)'), - H298 = (12.161,'kcal/mol'), - S298 = (79.034,'cal/(mol*K)'), + Cpdata = ([19.841,23.332,26.389,28.922,32.8,35.647,40.14],'cal/(mol*K)','+|-',[1,1.2,1.3,1.3,1.2,1.1,0.9]), + H298 = (12.161,'kcal/mol','+|-',0.9), + S298 = (79.034,'cal/(mol*K)','+|-',1.3), ), shortDesc = u"""""", longDesc = @@ -2189,25 +2245,26 @@ ) entry( - index = 90, + index = 91, label = "HOCH2CHOH", molecule = """ -1 C 0 0 {2,S} {3,S} {5,S} {6,S} -2 C 1 0 {1,S} {4,S} {7,S} -3 O 0 2 {1,S} {8,S} -4 O 0 2 {2,S} {9,S} -5 H 0 0 {1,S} -6 H 0 0 {1,S} -7 H 0 0 {2,S} -8 H 0 0 {3,S} -9 H 0 0 {4,S} +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u1 p0 c0 {1,S} {4,S} {7,S} +3 O u0 p2 c0 {1,S} {8,S} +4 O u0 p2 c0 {2,S} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([21.752,25.836,29.029,31.399,34.651,36.913,40.601],'cal/(mol*K)'), - H298 = (-50.001,'kcal/mol'), - S298 = (75.152,'cal/(mol*K)'), + Cpdata = ([21.752,25.836,29.029,31.399,34.651,36.913,40.601],'cal/(mol*K)','+|-',[1.3,1.3,1.1,0.9,0.7,0.6,0.6]), + H298 = (-50.001,'kcal/mol','+|-',0.9), + S298 = (75.152,'cal/(mol*K)','+|-',1.8), ), shortDesc = u"""""", longDesc = @@ -2217,25 +2274,26 @@ ) entry( - index = 91, + index = 92, label = "HOCH2CH2O", molecule = """ -1 C 0 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 0 {1,S} {6,S} {7,S} {8,S} -3 O 0 2 {1,S} {9,S} -4 H 0 0 {1,S} -5 H 0 0 {1,S} -6 O 1 2 {2,S} -7 H 0 0 {2,S} -8 H 0 0 {2,S} -9 H 0 0 {3,S} +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 O u0 p2 c0 {1,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 O u1 p2 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([20.941,25.839,29.129,31.403,34.627,37.067,41.184],'cal/(mol*K)'), - H298 = (-39.262,'kcal/mol'), - S298 = (71.449,'cal/(mol*K)'), + Cpdata = ([20.941,25.839,29.129,31.403,34.627,37.067,41.184],'cal/(mol*K)','+|-',[2,1.5,1,0.7,0.6,0.7,0.7]), + H298 = (-39.262,'kcal/mol','+|-',0.9), + S298 = (71.449,'cal/(mol*K)','+|-',1.8), ), shortDesc = u"""""", longDesc = @@ -2245,25 +2303,26 @@ ) entry( - index = 92, + index = 93, label = "CH3OCHOH", molecule = """ -1 C 0 0 {3,S} {5,S} {6,S} {7,S} -2 C 1 0 {3,S} {4,S} {8,S} -3 O 0 2 {1,S} {2,S} -4 O 0 2 {2,S} {9,S} -5 H 0 0 {1,S} -6 H 0 0 {1,S} -7 H 0 0 {1,S} -8 H 0 0 {2,S} -9 H 0 0 {4,S} +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u1 p0 c0 {3,S} {4,S} {8,S} +3 O u0 p2 c0 {1,S} {2,S} +4 O u0 p2 c0 {2,S} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([20.939,24.674,27.531,29.733,33.069,35.628,39.922],'cal/(mol*K)'), - H298 = (-43.809,'kcal/mol'), - S298 = (73.603,'cal/(mol*K)'), + Cpdata = ([20.939,24.674,27.531,29.733,33.069,35.628,39.922],'cal/(mol*K)','+|-',[1.3,1.1,0.9,0.7,0.8,0.8,0.8]), + H298 = (-43.809,'kcal/mol','+|-',0.9), + S298 = (73.603,'cal/(mol*K)','+|-',1.7), ), shortDesc = u"""""", longDesc = @@ -2273,25 +2332,26 @@ ) entry( - index = 93, + index = 94, label = "HOCH2OCH2", molecule = """ -1 C 0 0 {3,S} {4,S} {5,S} {6,S} -2 C 1 0 {3,S} {7,S} {8,S} -3 O 0 2 {1,S} {2,S} -4 O 0 2 {1,S} {9,S} -5 H 0 0 {1,S} -6 H 0 0 {1,S} -7 H 0 0 {2,S} -8 H 0 0 {2,S} -9 H 0 0 {4,S} +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u1 p0 c0 {3,S} {7,S} {8,S} +3 O u0 p2 c0 {1,S} {2,S} +4 O u0 p2 c0 {1,S} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([22.78,26.011,28.451,30.43,33.556,35.993,40.114],'cal/(mol*K)'), - H298 = (-42.696,'kcal/mol'), - S298 = (74.398,'cal/(mol*K)'), + Cpdata = ([22.78,26.011,28.451,30.43,33.556,35.993,40.114],'cal/(mol*K)','+|-',[1.1,0.7,0.6,0.6,0.7,0.8,0.7]), + H298 = (-42.696,'kcal/mol','+|-',0.9), + S298 = (74.398,'cal/(mol*K)','+|-',2), ), shortDesc = u"""""", longDesc = @@ -2301,25 +2361,26 @@ ) entry( - index = 94, + index = 95, label = "CH3OCH2O", molecule = """ -1 C 0 0 {3,S} {5,S} {6,S} {7,S} -2 C 0 0 {3,S} {4,S} {8,S} {9,S} -3 O 0 2 {1,S} {2,S} -4 O 1 2 {2,S} -5 H 0 0 {1,S} -6 H 0 0 {1,S} -7 H 0 0 {1,S} -8 H 0 0 {2,S} -9 H 0 0 {2,S} +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +3 O u0 p2 c0 {1,S} {2,S} +4 O u1 p2 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([17.428,21.195,24.672,27.637,32.257,35.63,40.75],'cal/(mol*K)'), - H298 = (-35.159,'kcal/mol'), - S298 = (74.159,'cal/(mol*K)'), + Cpdata = ([17.428,21.195,24.672,27.637,32.257,35.63,40.75],'cal/(mol*K)','+|-',[1,1.4,1.5,1.5,1.5,1.4,1]), + H298 = (-35.159,'kcal/mol','+|-',0.9), + S298 = (74.159,'cal/(mol*K)','+|-',1.1), ), shortDesc = u"""""", longDesc = @@ -2329,26 +2390,26 @@ ) entry( - index = 95, + index = 96, label = "CH3CH2OOH", molecule = """ -1 C 0 0 {2,S} {3,S} {5,S} {6,S} -2 C 0 0 {1,S} {7,S} {8,S} {9,S} -3 O 0 2 {1,S} {4,S} -4 O 0 2 {3,S} {10,S} -5 H 0 0 {1,S} -6 H 0 0 {1,S} -7 H 0 0 {2,S} -8 H 0 0 {2,S} -9 H 0 0 {2,S} -10 H 0 0 {4,S} +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 O u0 p2 c0 {1,S} {4,S} +4 O u0 p2 c0 {3,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([20,24.099,27.75,30.835,35.65,39.218,44.799],'cal/(mol*K)'), - H298 = (-38.534,'kcal/mol'), - S298 = (75.154,'cal/(mol*K)'), + Cpdata = ([20,24.099,27.75,30.835,35.65,39.218,44.799],'cal/(mol*K)','+|-',[1.2,1.5,1.5,1.5,1.5,1.4,1]), + H298 = (-38.534,'kcal/mol','+|-',0.9), + S298 = (75.154,'cal/(mol*K)','+|-',1.4), ), shortDesc = u"""""", longDesc = @@ -2358,26 +2419,26 @@ ) entry( - index = 96, + index = 97, label = "CH3OOCH3", molecule = """ -1 C 0 0 {3,S} {5,S} {6,S} {7,S} -2 C 0 0 {4,S} {8,S} {9,S} {10,S} -3 O 0 2 {1,S} {4,S} -4 O 0 2 {2,S} {3,S} -5 H 0 0 {1,S} -6 H 0 0 {1,S} -7 H 0 0 {1,S} -8 H 0 0 {2,S} -9 H 0 0 {2,S} -10 H 0 0 {2,S} +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 O u0 p2 c0 {1,S} {4,S} +4 O u0 p2 c0 {2,S} {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([19.474,23.302,26.877,30.001,35.042,38.862,44.844],'cal/(mol*K)'), - H298 = (-29.144,'kcal/mol'), - S298 = (72.224,'cal/(mol*K)'), + Cpdata = ([19.474,23.302,26.877,30.001,35.042,38.862,44.844],'cal/(mol*K)','+|-',[1.1,1.4,1.5,1.6,1.6,1.5,1.2]), + H298 = (-29.144,'kcal/mol','+|-',0.9), + S298 = (72.224,'cal/(mol*K)','+|-',1.3), ), shortDesc = u"""""", longDesc = @@ -2387,22 +2448,23 @@ ) entry( - index = 97, + index = 98, label = "ketenylperoxy", molecule = """ -1 C 0 0 {2,D} {4,S} {6,S} -2 C 0 0 {1,D} {3,D} -3 O 0 2 {2,D} -4 O 0 2 {1,S} {5,S} -5 O 1 2 {4,S} -6 H 0 0 {1,S} +multiplicity 2 +1 C u0 p0 c0 {2,D} {4,S} {6,S} +2 C u0 p0 c0 {1,D} {3,D} +3 O u0 p2 c0 {2,D} +4 O u0 p2 c0 {1,S} {5,S} +5 O u1 p2 c0 {4,S} +6 H u0 p0 c0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([18.667,20.748,22.358,23.607,25.41,26.646,28.437],'cal/(mol*K)'), - H298 = (19.158,'kcal/mol'), - S298 = (75.792,'cal/(mol*K)'), + Cpdata = ([18.667,20.748,22.358,23.607,25.41,26.646,28.437],'cal/(mol*K)','+|-',[0.6,0.6,0.6,0.5,0.5,0.4,0.3]), + H298 = (19.158,'kcal/mol','+|-',0.9), + S298 = (75.792,'cal/(mol*K)','+|-',1.3), ), shortDesc = u"""""", longDesc = @@ -2412,24 +2474,25 @@ ) entry( - index = 98, + index = 99, label = "acetylperoxy", molecule = """ -1 C 0 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 0 {1,S} {3,S} {7,D} -3 O 0 2 {2,S} {8,S} -4 H 0 0 {1,S} -5 H 0 0 {1,S} -6 H 0 0 {1,S} -7 O 0 2 {2,D} -8 O 1 2 {3,S} +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {7,D} +3 O u0 p2 c0 {2,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 O u0 p2 c0 {2,D} +8 O u1 p2 c0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([19.907,23.071,25.848,28.147,31.557,33.9,37.28],'cal/(mol*K)'), - H298 = (-37.465,'kcal/mol'), - S298 = (76.208,'cal/(mol*K)'), + Cpdata = ([19.907,23.071,25.848,28.147,31.557,33.9,37.28],'cal/(mol*K)','+|-',[0.8,1.1,1.2,1.1,1,0.9,0.6]), + H298 = (-37.465,'kcal/mol','+|-',0.9), + S298 = (76.208,'cal/(mol*K)','+|-',1.4), ), shortDesc = u"""""", longDesc = @@ -2439,24 +2502,25 @@ ) entry( - index = 99, + index = 100, label = "vinoxyperoxy", molecule = """ -1 C 0 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 0 {1,S} {6,D} {7,S} -3 O 0 2 {1,S} {8,S} -4 H 0 0 {1,S} -5 H 0 0 {1,S} -6 O 0 2 {2,D} -7 H 0 0 {2,S} -8 O 1 2 {3,S} +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,D} {7,S} +3 O u0 p2 c0 {1,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 O u0 p2 c0 {2,D} +7 H u0 p0 c0 {2,S} +8 O u1 p2 c0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([19.793,23.218,26.099,28.389,31.698,33.966,37.286],'cal/(mol*K)'), - H298 = (-18.878,'kcal/mol'), - S298 = (77.552,'cal/(mol*K)'), + Cpdata = ([19.793,23.218,26.099,28.389,31.698,33.966,37.286],'cal/(mol*K)','+|-',[1,1.2,1.1,1,0.9,0.8,0.6]), + H298 = (-18.878,'kcal/mol','+|-',0.9), + S298 = (77.552,'cal/(mol*K)','+|-',1.4), ), shortDesc = u"""""", longDesc = @@ -2466,24 +2530,25 @@ ) entry( - index = 100, + index = 101, label = "hoo_acetyl", molecule = """ -1 C 0 0 {2,S} {3,S} {5,S} {6,S} -2 O 0 2 {1,S} {4,S} -3 C 1 0 {1,S} {7,D} -4 O 0 2 {2,S} {8,S} -5 H 0 0 {1,S} -6 H 0 0 {1,S} -7 O 0 2 {3,D} -8 H 0 0 {4,S} +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 O u0 p2 c0 {1,S} {4,S} +3 C u1 p0 c0 {1,S} {7,D} +4 O u0 p2 c0 {2,S} {8,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 O u0 p2 c0 {3,D} +8 H u0 p0 c0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([22.346,25.828,28.486,30.44,33.07,34.813,37.392],'cal/(mol*K)'), - H298 = (-17.755,'kcal/mol'), - S298 = (79.317,'cal/(mol*K)'), + Cpdata = ([22.346,25.828,28.486,30.44,33.07,34.813,37.392],'cal/(mol*K)','+|-',[1.2,1.2,0.9,0.7,0.5,0.4,0.3]), + H298 = (-17.755,'kcal/mol','+|-',0.9), + S298 = (79.317,'cal/(mol*K)','+|-',1.8), ), shortDesc = u"""""", longDesc = @@ -2493,24 +2558,25 @@ ) entry( - index = 101, + index = 102, label = "hoo_vinoxy", molecule = """ -1 C 0 0 {2,S} {3,S} {5,D} -2 C 1 0 {1,S} {6,S} {7,S} -3 O 0 2 {1,S} {4,S} -4 O 0 2 {3,S} {8,S} -5 O 0 2 {1,D} -6 H 0 0 {2,S} -7 H 0 0 {2,S} -8 H 0 0 {4,S} +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,D} +2 C u1 p0 c0 {1,S} {6,S} {7,S} +3 O u0 p2 c0 {1,S} {4,S} +4 O u0 p2 c0 {3,S} {8,S} +5 O u0 p2 c0 {1,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([21.044,25.439,28.985,31.674,35.203,37.276,39.598],'cal/(mol*K)'), - H298 = (-35.219,'kcal/mol'), - S298 = (73.727,'cal/(mol*K)'), + Cpdata = ([21.044,25.439,28.985,31.674,35.203,37.276,39.598],'cal/(mol*K)','+|-',[1.6,1.9,1.8,1.5,1,0.6,0]), + H298 = (-35.219,'kcal/mol','+|-',0.9), + S298 = (73.727,'cal/(mol*K)','+|-',1.6), ), shortDesc = u"""""", longDesc = @@ -2520,26 +2586,27 @@ ) entry( - index = 102, + index = 103, label = "CH3OOCH2O", molecule = """ -1 C 0 0 {2,S} {6,S} {7,S} {8,S} -2 O 0 2 {1,S} {3,S} -3 O 0 2 {2,S} {4,S} -4 C 0 0 {3,S} {5,S} {9,S} {10,S} -5 O 1 2 {4,S} -6 H 0 0 {1,S} -7 H 0 0 {1,S} -8 H 0 0 {1,S} -9 H 0 0 {4,S} -10 H 0 0 {4,S} +multiplicity 2 +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 O u0 p2 c0 {1,S} {3,S} +3 O u0 p2 c0 {2,S} {4,S} +4 C u0 p0 c0 {3,S} {5,S} {9,S} {10,S} +5 O u1 p2 c0 {4,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([22.724,26.951,30.525,33.478,38.037,41.374,46.433],'cal/(mol*K)'), - H298 = (-29.253,'kcal/mol'), - S298 = (81.274,'cal/(mol*K)'), + Cpdata = ([22.724,26.951,30.525,33.478,38.037,41.374,46.433],'cal/(mol*K)','+|-',[1.2,1.3,1.4,1.4,1.3,1.3,0.9]), + H298 = (-29.253,'kcal/mol','+|-',0.9), + S298 = (81.274,'cal/(mol*K)','+|-',1.8), ), shortDesc = u"""""", longDesc = @@ -2549,27 +2616,28 @@ ) entry( - index = 103, + index = 104, label = "HOOCH2CH2OO", molecule = """ -1 O 1 2 {2,S} -2 O 0 2 {1,S} {3,S} -3 C 0 0 {2,S} {4,S} {7,S} {8,S} -4 C 0 0 {3,S} {5,S} {9,S} {10,S} -5 O 0 2 {4,S} {6,S} -6 O 0 2 {5,S} {11,S} -7 H 0 0 {3,S} -8 H 0 0 {3,S} -9 H 0 0 {4,S} -10 H 0 0 {4,S} -11 H 0 0 {6,S} +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {5,S} {9,S} {10,S} +5 O u0 p2 c0 {4,S} {6,S} +6 O u0 p2 c0 {5,S} {11,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([29.552,33.824,37.039,39.593,43.544,46.512,51.215],'cal/(mol*K)'), - H298 = (-21.46,'kcal/mol'), - S298 = (89.696,'cal/(mol*K)'), + Cpdata = ([29.552,33.824,37.039,39.593,43.544,46.512,51.215],'cal/(mol*K)','+|-',[1.2,0.9,0.8,0.8,0.9,1,0.8]), + H298 = (-21.46,'kcal/mol','+|-',0.9), + S298 = (89.696,'cal/(mol*K)','+|-',2.8), ), shortDesc = u"""""", longDesc = @@ -2579,21 +2647,22 @@ ) entry( - index = 104, + index = 105, label = "H2CCC(S)", molecule = """ -1 C 0 0 {2,D} {3,S} {4,S} -2 C 0 0 {1,D} {5,D} -3 H 0 0 {1,S} -4 H 0 0 {1,S} -5 C 2S 0 {2,D} +multiplicity 1 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 C u2 p0 c0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([12.446,13.958,15.368,16.606,18.613,20.132,22.506],'cal/(mol*K)'), - H298 = (132.136,'kcal/mol'), - S298 = (58.667,'cal/(mol*K)'), + Cpdata = ([12.446,13.958,15.368,16.606,18.613,20.132,22.506],'cal/(mol*K)','+|-',[0.5,0.6,0.7,0.7,0.7,0.7,0.5]), + H298 = (132.136,'kcal/mol','+|-',0.9), + S298 = (58.667,'cal/(mol*K)','+|-',0.6), ), shortDesc = u"""""", longDesc = @@ -2603,21 +2672,22 @@ ) entry( - index = 105, + index = 106, label = "HCCCH(S)", molecule = """ -1 C 1 0 {2,S} {3,S} {4,S} -2 C 0 0 {1,S} {5,T} -3 H 0 0 {1,S} -4 H 0 0 {1,S} -5 C 1 0 {2,T} +multiplicity 3 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 C u1 p0 c0 {2,T} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([14.124,15.722,16.994,18.026,19.636,20.861,22.85],'cal/(mol*K)'), - H298 = (142.727,'kcal/mol'), - S298 = (59.457,'cal/(mol*K)'), + Cpdata = ([14.124,15.722,16.994,18.026,19.636,20.861,22.85],'cal/(mol*K)','+|-',[0.5,0.6,0.6,0.6,0.6,0.5,0.4]), + H298 = (142.727,'kcal/mol','+|-',0.9), + S298 = (59.457,'cal/(mol*K)','+|-',0.8), ), shortDesc = u"""""", longDesc = @@ -2627,21 +2697,22 @@ ) entry( - index = 106, + index = 107, label = "HCCCH(T)", molecule = """ -1 C 0 0 {2,T} {3,S} -2 C 0 0 {1,T} {4,S} -3 C 2T 0 {1,S} {5,S} -4 H 0 0 {2,S} -5 H 0 0 {3,S} +multiplicity 3 +1 C u0 p0 c0 {2,T} {3,S} +2 C u0 p0 c0 {1,T} {4,S} +3 C u2 p0 c0 {1,S} {5,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([16.803,17.706,18.466,19.13,20.259,21.205,22.91],'cal/(mol*K)'), - H298 = (130.529,'kcal/mol'), - S298 = (63.781,'cal/(mol*K)'), + Cpdata = ([16.803,17.706,18.466,19.13,20.259,21.205,22.91],'cal/(mol*K)','+|-',[0.3,0.3,0.4,0.4,0.4,0.4,0.4]), + H298 = (130.529,'kcal/mol','+|-',0.9), + S298 = (63.781,'cal/(mol*K)','+|-',1), ), shortDesc = u"""""", longDesc = @@ -2651,22 +2722,23 @@ ) entry( - index = 107, + index = 108, label = "C3H3", molecule = """ -1 C 0 0 {2,D} {4,S} {5,S} -2 C 0 0 {1,D} {3,D} -3 C 1 0 {2,D} {6,S} -4 H 0 0 {1,S} -5 H 0 0 {1,S} -6 H 0 0 {3,S} +multiplicity 2 +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {3,D} +3 C u1 p0 c0 {2,D} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([14.902,17.212,18.998,20.432,22.682,24.423,27.317],'cal/(mol*K)'), - H298 = (84.199,'kcal/mol'), - S298 = (60.623,'cal/(mol*K)'), + Cpdata = ([14.902,17.212,18.998,20.432,22.682,24.423,27.317],'cal/(mol*K)','+|-',[0.8,0.8,0.8,0.8,0.8,0.8,0.6]), + H298 = (84.199,'kcal/mol','+|-',0.3), + S298 = (60.623,'cal/(mol*K)','+|-',0.8), ), shortDesc = u"""""", longDesc = @@ -2676,23 +2748,23 @@ ) entry( - index = 108, + index = 109, label = "allene", molecule = """ -1 C 0 0 {3,D} {4,S} {5,S} -2 C 0 0 {3,D} {6,S} {7,S} -3 C 0 0 {1,D} {2,D} -4 H 0 0 {1,S} -5 H 0 0 {1,S} -6 H 0 0 {2,S} -7 H 0 0 {2,S} +1 C u0 p0 c0 {3,D} {4,S} {5,S} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([13.967,17.02,19.626,21.787,25.176,27.734,31.818],'cal/(mol*K)'), - H298 = (45.072,'kcal/mol'), - S298 = (59.336,'cal/(mol*K)'), + Cpdata = ([13.967,17.02,19.626,21.787,25.176,27.734,31.818],'cal/(mol*K)','+|-',[1,1.1,1.2,1.2,1.2,1.1,0.9]), + H298 = (45.072,'kcal/mol','+|-',0.5), + S298 = (59.336,'cal/(mol*K)','+|-',0.8), ), shortDesc = u"""""", longDesc = @@ -2702,23 +2774,23 @@ ) entry( - index = 109, + index = 110, label = "propyne", molecule = """ -1 C 0 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 0 {1,S} {3,T} -3 C 0 0 {2,T} {7,S} -4 H 0 0 {1,S} -5 H 0 0 {1,S} -6 H 0 0 {1,S} -7 H 0 0 {3,S} +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([14.368,17.141,19.547,21.601,24.925,27.494,31.649],'cal/(mol*K)'), - H298 = (44.284,'kcal/mol'), - S298 = (58.986,'cal/(mol*K)'), + Cpdata = ([14.368,17.141,19.547,21.601,24.925,27.494,31.649],'cal/(mol*K)','+|-',[0.9,1,1.1,1.1,1.2,1.1,0.9]), + H298 = (44.284,'kcal/mol','+|-',0.2), + S298 = (58.986,'cal/(mol*K)','+|-',0.8), ), shortDesc = u"""""", longDesc = @@ -2728,23 +2800,23 @@ ) entry( - index = 110, + index = 111, label = "cC3H4", molecule = """ -1 C 0 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 0 {1,S} {3,D} {6,S} -3 C 0 0 {1,S} {2,D} {7,S} -4 H 0 0 {1,S} -5 H 0 0 {1,S} -6 H 0 0 {2,S} -7 H 0 0 {3,S} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {1,S} {2,D} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([12.508,16.018,19.007,21.428,25.074,27.721,31.841],'cal/(mol*K)'), - H298 = (67.589,'kcal/mol'), - S298 = (58.015,'cal/(mol*K)'), + Cpdata = ([12.508,16.018,19.007,21.428,25.074,27.721,31.841],'cal/(mol*K)','+|-',[1.1,1.3,1.3,1.3,1.2,1.1,0.9]), + H298 = (67.589,'kcal/mol','+|-',0.4), + S298 = (58.015,'cal/(mol*K)','+|-',0.6), ), shortDesc = u"""""", longDesc = @@ -2754,24 +2826,25 @@ ) entry( - index = 111, + index = 112, label = "allyl", molecule = """ -1 C 0 0 {2,D} {3,S} {4,S} -2 C 0 0 {1,D} {5,S} {6,S} -3 C 1 0 {1,S} {7,S} {8,S} -4 H 0 0 {1,S} -5 H 0 0 {2,S} -6 H 0 0 {2,S} -7 H 0 0 {3,S} -8 H 0 0 {3,S} +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 C u1 p0 c0 {1,S} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([14.885,18.725,21.975,24.634,28.721,31.759,36.602],'cal/(mol*K)'), - H298 = (40.585,'kcal/mol'), - S298 = (61.54,'cal/(mol*K)'), + Cpdata = ([14.885,18.725,21.975,24.634,28.721,31.759,36.602],'cal/(mol*K)','+|-',[1.2,1.4,1.5,1.5,1.4,1.3,1]), + H298 = (40.585,'kcal/mol','+|-',0.9), + S298 = (61.54,'cal/(mol*K)','+|-',0.8), ), shortDesc = u"""""", longDesc = @@ -2781,24 +2854,25 @@ ) entry( - index = 112, + index = 113, label = "cC3H5", molecule = """ -1 C 0 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 0 {1,S} {3,S} {6,S} {7,S} -3 C 1 0 {1,S} {2,S} {8,S} -4 H 0 0 {1,S} -5 H 0 0 {1,S} -6 H 0 0 {2,S} -7 H 0 0 {2,S} -8 H 0 0 {3,S} +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 C u1 p0 c0 {1,S} {2,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([13.614,17.846,21.434,24.32,28.647,31.786,36.685],'cal/(mol*K)'), - H298 = (69.882,'kcal/mol'), - S298 = (61.584,'cal/(mol*K)'), + Cpdata = ([13.614,17.846,21.434,24.32,28.647,31.786,36.685],'cal/(mol*K)','+|-',[1.3,1.6,1.6,1.6,1.5,1.4,1]), + H298 = (69.882,'kcal/mol','+|-',0.9), + S298 = (61.584,'cal/(mol*K)','+|-',0.7), ), shortDesc = u"""""", longDesc = @@ -2808,24 +2882,25 @@ ) entry( - index = 113, + index = 114, label = "propen2yl", molecule = """ -1 C 0 0 {3,S} {4,S} {5,S} {6,S} -2 C 0 0 {3,D} {7,S} {8,S} -3 C 1 0 {1,S} {2,D} -4 H 0 0 {1,S} -5 H 0 0 {1,S} -6 H 0 0 {1,S} -7 H 0 0 {2,S} -8 H 0 0 {2,S} +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,D} {7,S} {8,S} +3 C u1 p0 c0 {1,S} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([15.139,18.179,21.042,23.559,27.655,30.784,35.731],'cal/(mol*K)'), - H298 = (60.498,'kcal/mol'), - S298 = (65.408,'cal/(mol*K)'), + Cpdata = ([15.139,18.179,21.042,23.559,27.655,30.784,35.731],'cal/(mol*K)','+|-',[0.8,1.1,1.3,1.4,1.4,1.3,1]), + H298 = (60.498,'kcal/mol','+|-',0.9), + S298 = (65.408,'cal/(mol*K)','+|-',0.8), ), shortDesc = u"""""", longDesc = @@ -2835,24 +2910,25 @@ ) entry( - index = 114, + index = 115, label = "propen1yl", molecule = """ -1 C 0 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 0 {1,S} {3,D} {7,S} -3 C 1 0 {2,D} {8,S} -4 H 0 0 {1,S} -5 H 0 0 {1,S} -6 H 0 0 {1,S} -7 H 0 0 {2,S} -8 H 0 0 {3,S} +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u1 p0 c0 {2,D} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([15.279,18.478,21.363,23.847,27.842,30.889,35.745],'cal/(mol*K)'), - H298 = (64.052,'kcal/mol'), - S298 = (64.876,'cal/(mol*K)'), + Cpdata = ([15.279,18.478,21.363,23.847,27.842,30.889,35.745],'cal/(mol*K)','+|-',[0.9,1.1,1.3,1.3,1.3,1.3,1]), + H298 = (64.052,'kcal/mol','+|-',0.9), + S298 = (64.876,'cal/(mol*K)','+|-',0.9), ), shortDesc = u"""""", longDesc = @@ -2862,25 +2938,25 @@ ) entry( - index = 115, + index = 116, label = "cC3H6", molecule = """ -1 C 0 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 0 {1,S} {2,S} {8,S} {9,S} -4 H 0 0 {1,S} -5 H 0 0 {1,S} -6 H 0 0 {2,S} -7 H 0 0 {2,S} -8 H 0 0 {3,S} -9 H 0 0 {3,S} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([13.356,18.125,22.345,25.821,31.105,34.964,40.997],'cal/(mol*K)'), - H298 = (13.022,'kcal/mol'), - S298 = (56.668,'cal/(mol*K)'), + Cpdata = ([13.356,18.125,22.345,25.821,31.105,34.964,40.997],'cal/(mol*K)','+|-',[1.4,1.8,1.9,1.9,1.8,1.7,1.3]), + H298 = (13.022,'kcal/mol','+|-',0.4), + S298 = (56.668,'cal/(mol*K)','+|-',0.7), ), shortDesc = u"""""", longDesc = @@ -2890,25 +2966,25 @@ ) entry( - index = 116, + index = 117, label = "C3H6", molecule = """ -1 C 0 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 0 {1,S} {3,D} {7,S} -3 C 0 0 {2,D} {8,S} {9,S} -4 H 0 0 {1,S} -5 H 0 0 {1,S} -6 H 0 0 {1,S} -7 H 0 0 {2,S} -8 H 0 0 {3,S} -9 H 0 0 {3,S} +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([15.382,19.098,22.571,25.602,30.502,34.236,40.173],'cal/(mol*K)'), - H298 = (4.607,'kcal/mol'), - S298 = (63.63,'cal/(mol*K)'), + Cpdata = ([15.382,19.098,22.571,25.602,30.502,34.236,40.173],'cal/(mol*K)','+|-',[1,1.4,1.5,1.6,1.7,1.6,1.2]), + H298 = (4.607,'kcal/mol','+|-',0.3), + S298 = (63.63,'cal/(mol*K)','+|-',0.9), ), shortDesc = u"""""", longDesc = @@ -2918,25 +2994,26 @@ ) entry( - index = 117, + index = 118, label = "C3H6(T)", molecule = """ -1 C 0 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 0 {1,S} {3,S} {7,S} -3 C 1 0 {2,S} {8,S} {9,S} -4 H 0 0 {1,S} -5 H 0 0 {1,S} -6 H 0 0 {1,S} -7 H 0 0 {2,S} -8 H 0 0 {3,S} -9 H 0 0 {3,S} +multiplicity 3 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u1 p0 c0 {1,S} {3,S} {7,S} +3 C u1 p0 c0 {2,S} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([17.326,20.881,24.12,26.919,31.453,34.939,40.466],'cal/(mol*K)'), - H298 = (71.616,'kcal/mol'), - S298 = (70.488,'cal/(mol*K)'), + Cpdata = ([17.326,20.881,24.12,26.919,31.453,34.939,40.466],'cal/(mol*K)','+|-',[1.1,1.4,1.5,1.6,1.6,1.5,1.1]), + H298 = (71.616,'kcal/mol','+|-',0.9), + S298 = (70.488,'cal/(mol*K)','+|-',0.9), ), shortDesc = u"""""", longDesc = @@ -2946,26 +3023,27 @@ ) entry( - index = 118, + index = 119, label = "npropyl", molecule = """ -1 C 0 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 0 {1,S} {6,S} {7,S} {8,S} -3 C 1 0 {1,S} {9,S} {10,S} -4 H 0 0 {1,S} -5 H 0 0 {1,S} -6 H 0 0 {2,S} -7 H 0 0 {2,S} -8 H 0 0 {2,S} -9 H 0 0 {3,S} -10 H 0 0 {3,S} +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u1 p0 c0 {1,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([17.348,21.505,25.276,28.526,33.776,37.81,44.287],'cal/(mol*K)'), - H298 = (24.271,'kcal/mol'), - S298 = (69.303,'cal/(mol*K)'), + Cpdata = ([17.348,21.505,25.276,28.526,33.776,37.81,44.287],'cal/(mol*K)','+|-',[1.2,1.5,1.7,1.7,1.7,1.7,1.3]), + H298 = (24.271,'kcal/mol','+|-',0.9), + S298 = (69.303,'cal/(mol*K)','+|-',1), ), shortDesc = u"""""", longDesc = @@ -2975,26 +3053,27 @@ ) entry( - index = 119, + index = 120, label = "ipropyl", molecule = """ -1 C 0 0 {3,S} {4,S} {5,S} {6,S} -2 C 0 0 {3,S} {7,S} {8,S} {9,S} -3 C 1 0 {1,S} {2,S} {10,S} -4 H 0 0 {1,S} -5 H 0 0 {1,S} -6 H 0 0 {1,S} -7 H 0 0 {2,S} -8 H 0 0 {2,S} -9 H 0 0 {2,S} -10 H 0 0 {3,S} +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u1 p0 c0 {1,S} {2,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([16.369,20.253,24.072,27.481,33.066,37.343,44.108],'cal/(mol*K)'), - H298 = (21.249,'kcal/mol'), - S298 = (68.901,'cal/(mol*K)'), + Cpdata = ([16.369,20.253,24.072,27.481,33.066,37.343,44.108],'cal/(mol*K)','+|-',[1,1.5,1.8,1.9,1.9,1.9,1.4]), + H298 = (21.249,'kcal/mol','+|-',0.9), + S298 = (68.901,'cal/(mol*K)','+|-',0.8), ), shortDesc = u"""""", longDesc = @@ -3004,27 +3083,27 @@ ) entry( - index = 120, + index = 121, label = "C3H8", molecule = """ -1 C 0 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 0 {1,S} {3,S} {7,S} {8,S} -3 C 0 0 {2,S} {9,S} {10,S} {11,S} -4 H 0 0 {1,S} -5 H 0 0 {1,S} -6 H 0 0 {1,S} -7 H 0 0 {2,S} -8 H 0 0 {2,S} -9 H 0 0 {3,S} -10 H 0 0 {3,S} -11 H 0 0 {3,S} +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([17.757,22.393,26.702,30.469,36.602,41.318,48.85],'cal/(mol*K)'), - H298 = (-25.203,'kcal/mol'), - S298 = (66.066,'cal/(mol*K)'), + Cpdata = ([17.757,22.393,26.702,30.469,36.602,41.318,48.85],'cal/(mol*K)','+|-',[1.4,1.7,1.8,1.9,2,1.9,1.5]), + H298 = (-25.203,'kcal/mol','+|-',0.3), + S298 = (66.066,'cal/(mol*K)','+|-',1.2), ), shortDesc = u"""""", longDesc = @@ -3034,21 +3113,22 @@ ) entry( - index = 121, + index = 122, label = "HCCCO", molecule = """ -1 C 0 0 {2,T} {5,S} -2 C 0 0 {1,T} {3,S} -3 C 1 0 {2,S} {4,D} -4 O 0 2 {3,D} -5 H 0 0 {1,S} +multiplicity 2 +1 C u0 p0 c0 {2,T} {5,S} +2 C u0 p0 c0 {1,T} {3,S} +3 C u1 p0 c0 {2,S} {4,D} +4 O u0 p2 c0 {3,D} +5 H u0 p0 c0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([15.566,17.096,18.236,19.163,20.623,21.714,23.411],'cal/(mol*K)'), - H298 = (69.086,'kcal/mol'), - S298 = (66.418,'cal/(mol*K)'), + Cpdata = ([15.566,17.096,18.236,19.163,20.623,21.714,23.411],'cal/(mol*K)','+|-',[0.5,0.5,0.5,0.5,0.5,0.5,0.4]), + H298 = (69.086,'kcal/mol','+|-',0.9), + S298 = (66.418,'cal/(mol*K)','+|-',0.9), ), shortDesc = u"""""", longDesc = @@ -3058,22 +3138,22 @@ ) entry( - index = 122, + index = 123, label = "propynal", molecule = """ -1 C 0 0 {2,S} {4,D} {5,S} -2 C 0 0 {1,S} {3,T} -3 C 0 0 {2,T} {6,S} -4 O 0 2 {1,D} -5 H 0 0 {1,S} -6 H 0 0 {3,S} +1 C u0 p0 c0 {2,S} {4,D} {5,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {6,S} +4 O u0 p2 c0 {1,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([15.1,17.478,19.409,20.994,23.447,25.241,27.984],'cal/(mol*K)'), - H298 = (31.776,'kcal/mol'), - S298 = (65.537,'cal/(mol*K)'), + Cpdata = ([15.1,17.478,19.409,20.994,23.447,25.241,27.984],'cal/(mol*K)','+|-',[0.8,0.9,0.9,0.9,0.8,0.8,0.6]), + H298 = (31.776,'kcal/mol','+|-',0.9), + S298 = (65.537,'cal/(mol*K)','+|-',0.9), ), shortDesc = u"""""", longDesc = @@ -3083,22 +3163,22 @@ ) entry( - index = 123, + index = 124, label = "CH2CCO", molecule = """ -1 C 0 0 {2,D} {4,S} {5,S} -2 C 0 0 {1,D} {3,D} -3 C 0 0 {2,D} {6,D} -4 H 0 0 {1,S} -5 H 0 0 {1,S} -6 O 0 2 {3,D} +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {3,D} +3 C u0 p0 c0 {2,D} {6,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 O u0 p2 c0 {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([15.092,17.264,19.13,20.716,23.234,25.101,27.947],'cal/(mol*K)'), - H298 = (31.16,'kcal/mol'), - S298 = (66.052,'cal/(mol*K)'), + Cpdata = ([15.092,17.264,19.13,20.716,23.234,25.101,27.947],'cal/(mol*K)','+|-',[0.7,0.8,0.9,0.9,0.9,0.8,0.6]), + H298 = (31.16,'kcal/mol','+|-',0.9), + S298 = (66.052,'cal/(mol*K)','+|-',0.9), ), shortDesc = u"""""", longDesc = @@ -3108,23 +3188,24 @@ ) entry( - index = 124, + index = 125, label = "CH2CHCO", molecule = """ -1 C 0 0 {2,D} {3,S} {4,S} -2 C 0 0 {1,D} {5,S} {6,S} -3 C 1 0 {1,S} {7,D} -4 H 0 0 {1,S} -5 H 0 0 {2,S} -6 H 0 0 {2,S} -7 O 0 2 {3,D} +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 C u1 p0 c0 {1,S} {7,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 O u0 p2 c0 {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([15.612,18.585,21.167,23.324,26.646,29.052,32.709],'cal/(mol*K)'), - H298 = (23.236,'kcal/mol'), - S298 = (67.913,'cal/(mol*K)'), + Cpdata = ([15.612,18.585,21.167,23.324,26.646,29.052,32.709],'cal/(mol*K)','+|-',[0.9,1.1,1.2,1.2,1.1,1,0.8]), + H298 = (23.236,'kcal/mol','+|-',0.9), + S298 = (67.913,'cal/(mol*K)','+|-',0.9), ), shortDesc = u"""""", longDesc = @@ -3134,23 +3215,24 @@ ) entry( - index = 125, + index = 126, label = "CH2CCHO", molecule = """ -1 C 0 0 {3,D} {5,S} {6,S} -2 C 0 0 {3,S} {4,D} {7,S} -3 C 1 0 {1,D} {2,S} -4 O 0 2 {2,D} -5 H 0 0 {1,S} -6 H 0 0 {1,S} -7 H 0 0 {2,S} +multiplicity 2 +1 C u0 p0 c0 {3,D} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {4,D} {7,S} +3 C u1 p0 c0 {1,D} {2,S} +4 O u0 p2 c0 {2,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([16.308,19.124,21.611,23.723,27.02,29.411,32.991],'cal/(mol*K)'), - H298 = (45.164,'kcal/mol'), - S298 = (70.258,'cal/(mol*K)'), + Cpdata = ([16.308,19.124,21.611,23.723,27.02,29.411,32.991],'cal/(mol*K)','+|-',[0.9,1.1,1.2,1.2,1.1,1,0.7]), + H298 = (45.164,'kcal/mol','+|-',0.9), + S298 = (70.258,'cal/(mol*K)','+|-',1), ), shortDesc = u"""""", longDesc = @@ -3160,23 +3242,24 @@ ) entry( - index = 126, + index = 127, label = "CHCHCHO", molecule = """ -1 C 0 0 {2,S} {3,D} {4,S} -2 C 0 0 {1,S} {5,D} {6,S} -3 C 1 0 {1,D} {7,S} -4 H 0 0 {1,S} -5 O 0 2 {2,D} -6 H 0 0 {2,S} -7 H 0 0 {3,S} +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 C u0 p0 c0 {1,S} {5,D} {6,S} +3 C u1 p0 c0 {1,D} {7,S} +4 H u0 p0 c0 {1,S} +5 O u0 p2 c0 {2,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([16.24,19.738,22.686,25.026,28.292,30.371,33.172],'cal/(mol*K)'), - H298 = (44.384,'kcal/mol'), - S298 = (67.331,'cal/(mol*K)'), + Cpdata = ([16.24,19.738,22.686,25.026,28.292,30.371,33.172],'cal/(mol*K)','+|-',[1.2,1.5,1.4,1.3,0.9,0.7,0.4]), + H298 = (44.384,'kcal/mol','+|-',0.9), + S298 = (67.331,'cal/(mol*K)','+|-',1), ), shortDesc = u"""""", longDesc = @@ -3186,24 +3269,24 @@ ) entry( - index = 127, + index = 128, label = "acrolein", molecule = """ -1 C 0 0 {2,D} {3,S} {4,S} -2 C 0 0 {1,D} {6,S} {7,S} -3 C 0 0 {1,S} {5,D} {8,S} -4 H 0 0 {1,S} -5 O 0 2 {3,D} -6 H 0 0 {2,S} -7 H 0 0 {2,S} -8 H 0 0 {3,S} +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {5,D} {8,S} +4 H u0 p0 c0 {1,S} +5 O u0 p2 c0 {3,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([16.875,20.407,23.492,26.098,30.139,33.039,37.305],'cal/(mol*K)'), - H298 = (-15.511,'kcal/mol'), - S298 = (65.35,'cal/(mol*K)'), + Cpdata = ([16.875,20.407,23.492,26.098,30.139,33.039,37.305],'cal/(mol*K)','+|-',[1.1,1.3,1.4,1.4,1.3,1.1,0.8]), + H298 = (-15.511,'kcal/mol','+|-',0.9), + S298 = (65.35,'cal/(mol*K)','+|-',1.1), ), shortDesc = u"""""", longDesc = @@ -3213,24 +3296,25 @@ ) entry( - index = 128, + index = 129, label = "acrolein(T)", molecule = """ -1 C 0 0 {2,D} {3,S} {4,S} -2 C 0 0 {1,D} {6,S} {7,S} -3 C 1 0 {1,S} {5,S} {8,S} -4 H 0 0 {1,S} -5 O 1 2 {3,S} -6 H 0 0 {2,S} -7 H 0 0 {2,S} -8 H 0 0 {3,S} +multiplicity 3 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {6,S} {7,S} +3 C u1 p0 c0 {1,S} {5,S} {8,S} +4 H u0 p0 c0 {1,S} +5 O u1 p2 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([18.774,22.181,25.079,27.475,31.172,33.882,37.991],'cal/(mol*K)'), - H298 = (45.847,'kcal/mol'), - S298 = (69.681,'cal/(mol*K)'), + Cpdata = ([18.774,22.181,25.079,27.475,31.172,33.882,37.991],'cal/(mol*K)','+|-',[1,1.2,1.3,1.3,1.3,1.2,0.8]), + H298 = (45.847,'kcal/mol','+|-',0.9), + S298 = (69.681,'cal/(mol*K)','+|-',1.3), ), shortDesc = u"""""", longDesc = @@ -3240,24 +3324,24 @@ ) entry( - index = 129, + index = 130, label = "methylketene", molecule = """ -1 C 0 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 0 {1,S} {3,D} {7,S} -3 C 0 0 {2,D} {8,D} -4 H 0 0 {1,S} -5 H 0 0 {1,S} -6 H 0 0 {1,S} -7 H 0 0 {2,S} -8 O 0 2 {3,D} +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 O u0 p2 c0 {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([16.455,19.542,22.364,24.815,28.752,31.711,36.314],'cal/(mol*K)'), - H298 = (-15.137,'kcal/mol'), - S298 = (68.576,'cal/(mol*K)'), + Cpdata = ([16.455,19.542,22.364,24.815,28.752,31.711,36.314],'cal/(mol*K)','+|-',[0.9,1.1,1.3,1.3,1.3,1.3,1]), + H298 = (-15.137,'kcal/mol','+|-',0.9), + S298 = (68.576,'cal/(mol*K)','+|-',1), ), shortDesc = u"""""", longDesc = @@ -3267,24 +3351,24 @@ ) entry( - index = 130, + index = 131, label = "oxetene", molecule = """ -1 C 0 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 0 {1,S} {3,D} {7,S} -3 C 0 0 {2,D} {4,S} {8,S} -4 O 0 2 {1,S} {3,S} -5 H 0 0 {1,S} -6 H 0 0 {1,S} -7 H 0 0 {2,S} -8 H 0 0 {3,S} +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {4,S} {8,S} +4 O u0 p2 c0 {1,S} {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([14.061,18.436,22.192,25.213,29.643,32.733,37.351],'cal/(mol*K)'), - H298 = (12.636,'kcal/mol'), - S298 = (62.927,'cal/(mol*K)'), + Cpdata = ([14.061,18.436,22.192,25.213,29.643,32.733,37.351],'cal/(mol*K)','+|-',[1.3,1.7,1.7,1.6,1.5,1.3,0.9]), + H298 = (12.636,'kcal/mol','+|-',0.9), + S298 = (62.927,'cal/(mol*K)','+|-',0.8), ), shortDesc = u"""""", longDesc = @@ -3294,25 +3378,26 @@ ) entry( - index = 131, + index = 132, label = "allyloxy", molecule = """ -1 C 0 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 0 {1,S} {3,D} {7,S} -3 C 0 0 {2,D} {8,S} {9,S} -4 O 1 2 {1,S} -5 H 0 0 {1,S} -6 H 0 0 {1,S} -7 H 0 0 {2,S} -8 H 0 0 {3,S} -9 H 0 0 {3,S} +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 O u1 p2 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([18.451,22.366,25.849,28.762,33.265,36.562,41.635],'cal/(mol*K)'), - H298 = (23.695,'kcal/mol'), - S298 = (72.632,'cal/(mol*K)'), + Cpdata = ([18.451,22.366,25.849,28.762,33.265,36.562,41.635],'cal/(mol*K)','+|-',[1.1,1.4,1.5,1.5,1.5,1.4,1]), + H298 = (23.695,'kcal/mol','+|-',0.9), + S298 = (72.632,'cal/(mol*K)','+|-',1.3), ), shortDesc = u"""""", longDesc = @@ -3322,25 +3407,26 @@ ) entry( - index = 132, + index = 133, label = "propen2oxy", molecule = """ -1 C 0 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 0 {1,S} {3,D} {7,S} -3 C 0 0 {2,D} {8,S} {9,S} -4 H 0 0 {1,S} -5 H 0 0 {1,S} -6 H 0 0 {1,S} -7 O 1 2 {2,S} -8 H 0 0 {3,S} -9 H 0 0 {3,S} +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 O u1 p2 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([17.861,21.848,25.33,28.259,32.823,36.173,41.247],'cal/(mol*K)'), - H298 = (-6.892,'kcal/mol'), - S298 = (72.934,'cal/(mol*K)'), + Cpdata = ([17.861,21.848,25.33,28.259,32.823,36.173,41.247],'cal/(mol*K)','+|-',[1.3,1.5,1.6,1.6,1.6,1.4,1]), + H298 = (-6.892,'kcal/mol','+|-',0.9), + S298 = (72.934,'cal/(mol*K)','+|-',1), ), shortDesc = u"""""", longDesc = @@ -3350,25 +3436,26 @@ ) entry( - index = 133, + index = 134, label = "CH2CH2CHO", molecule = """ -1 C 0 0 {2,S} {3,S} {4,S} {5,S} -2 C 1 0 {1,S} {7,S} {8,S} -3 C 0 0 {1,S} {6,D} {9,S} -4 H 0 0 {1,S} -5 H 0 0 {1,S} -6 O 0 2 {3,D} -7 H 0 0 {2,S} -8 H 0 0 {2,S} -9 H 0 0 {3,S} +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u1 p0 c0 {1,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {6,D} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 O u0 p2 c0 {3,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([19.408,22.494,25.45,28.064,32.311,35.534,40.591],'cal/(mol*K)'), - H298 = (6.623,'kcal/mol'), - S298 = (75.408,'cal/(mol*K)'), + Cpdata = ([19.408,22.494,25.45,28.064,32.311,35.534,40.591],'cal/(mol*K)','+|-',[0.6,1,1.2,1.3,1.4,1.3,1]), + H298 = (6.623,'kcal/mol','+|-',0.9), + S298 = (75.408,'cal/(mol*K)','+|-',1.3), ), shortDesc = u"""""", longDesc = @@ -3378,25 +3465,26 @@ ) entry( - index = 134, + index = 135, label = "oxiranylmethyl", molecule = """ -1 C 0 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 0 {1,S} {4,S} {6,S} {7,S} -3 C 1 0 {1,S} {8,S} {9,S} -4 O 0 2 {1,S} {2,S} -5 H 0 0 {1,S} -6 H 0 0 {2,S} -7 H 0 0 {2,S} -8 H 0 0 {3,S} -9 H 0 0 {3,S} +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u1 p0 c0 {1,S} {8,S} {9,S} +4 O u0 p2 c0 {1,S} {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([17.893,22.389,26.157,29.167,33.614,36.786,41.683],'cal/(mol*K)'), - H298 = (25.964,'kcal/mol'), - S298 = (69.926,'cal/(mol*K)'), + Cpdata = ([17.893,22.389,26.157,29.167,33.614,36.786,41.683],'cal/(mol*K)','+|-',[1.4,1.7,1.7,1.6,1.4,1.3,1]), + H298 = (25.964,'kcal/mol','+|-',0.9), + S298 = (69.926,'cal/(mol*K)','+|-',1.2), ), shortDesc = u"""""", longDesc = @@ -3406,25 +3494,26 @@ ) entry( - index = 135, + index = 136, label = "CH2OCHCH2", molecule = """ -1 C 0 0 {2,D} {4,S} {5,S} -2 C 0 0 {1,D} {6,S} {7,S} -3 C 1 0 {4,S} {8,S} {9,S} -4 O 0 2 {1,S} {3,S} -5 H 0 0 {1,S} -6 H 0 0 {2,S} -7 H 0 0 {2,S} -8 H 0 0 {3,S} -9 H 0 0 {3,S} +multiplicity 2 +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {6,S} {7,S} +3 C u1 p0 c0 {4,S} {8,S} {9,S} +4 O u0 p2 c0 {1,S} {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([19.071,23.063,26.469,29.237,33.387,36.377,41.022],'cal/(mol*K)'), - H298 = (22.086,'kcal/mol'), - S298 = (72.905,'cal/(mol*K)'), + Cpdata = ([19.071,23.063,26.469,29.237,33.387,36.377,41.022],'cal/(mol*K)','+|-',[1.3,1.5,1.5,1.4,1.3,1.2,0.9]), + H298 = (22.086,'kcal/mol','+|-',0.9), + S298 = (72.905,'cal/(mol*K)','+|-',1.2), ), shortDesc = u"""""", longDesc = @@ -3434,25 +3523,26 @@ ) entry( - index = 136, + index = 137, label = "CH3CHCHO", molecule = """ -1 C 0 0 {2,S} {4,S} {5,S} {6,S} -2 C 1 0 {1,S} {3,S} {7,S} -3 C 0 0 {2,S} {8,D} {9,S} -4 H 0 0 {1,S} -5 H 0 0 {1,S} -6 H 0 0 {1,S} -7 H 0 0 {2,S} -8 O 0 2 {3,D} -9 H 0 0 {3,S} +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u1 p0 c0 {1,S} {3,S} {7,S} +3 C u0 p0 c0 {2,S} {8,D} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 O u0 p2 c0 {3,D} +9 H u0 p0 c0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([18.055,21.584,24.93,27.854,32.529,36.02,41.385],'cal/(mol*K)'), - H298 = (-5.7,'kcal/mol'), - S298 = (71.271,'cal/(mol*K)'), + Cpdata = ([18.055,21.584,24.93,27.854,32.529,36.02,41.385],'cal/(mol*K)','+|-',[0.9,1.3,1.5,1.6,1.6,1.5,1.1]), + H298 = (-5.7,'kcal/mol','+|-',0.9), + S298 = (71.271,'cal/(mol*K)','+|-',1.2), ), shortDesc = u"""""", longDesc = @@ -3462,25 +3552,26 @@ ) entry( - index = 137, + index = 138, label = "CH3CH2CO", molecule = """ -1 C 0 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 0 {1,S} {6,S} {7,S} {8,S} -3 C 1 0 {1,S} {9,D} -4 H 0 0 {1,S} -5 H 0 0 {1,S} -6 H 0 0 {2,S} -7 H 0 0 {2,S} -8 H 0 0 {2,S} -9 O 0 2 {3,D} +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u1 p0 c0 {1,S} {9,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 O u0 p2 c0 {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([17.762,20.928,24.041,26.823,31.363,34.804,40.182],'cal/(mol*K)'), - H298 = (-6.919,'kcal/mol'), - S298 = (74.679,'cal/(mol*K)'), + Cpdata = ([17.762,20.928,24.041,26.823,31.363,34.804,40.182],'cal/(mol*K)','+|-',[0.7,1.1,1.3,1.4,1.5,1.4,1.1]), + H298 = (-6.919,'kcal/mol','+|-',0.9), + S298 = (74.679,'cal/(mol*K)','+|-',1.1), ), shortDesc = u"""""", longDesc = @@ -3490,25 +3581,26 @@ ) entry( - index = 138, + index = 139, label = "oxetanyl2", molecule = """ -1 C 0 0 {2,S} {3,S} {5,S} {6,S} -2 C 0 0 {1,S} {4,S} {7,S} {8,S} -3 C 1 0 {1,S} {4,S} {9,S} -4 O 0 2 {2,S} {3,S} -5 H 0 0 {1,S} -6 H 0 0 {1,S} -7 H 0 0 {2,S} -8 H 0 0 {2,S} -9 H 0 0 {3,S} +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u1 p0 c0 {1,S} {4,S} {9,S} +4 O u0 p2 c0 {2,S} {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([15.345,20.118,24.337,27.798,32.981,36.653,42.164],'cal/(mol*K)'), - H298 = (24.42,'kcal/mol'), - S298 = (67.616,'cal/(mol*K)'), + Cpdata = ([15.345,20.118,24.337,27.798,32.981,36.653,42.164],'cal/(mol*K)','+|-',[1.4,1.8,1.9,1.9,1.7,1.6,1.1]), + H298 = (24.42,'kcal/mol','+|-',0.9), + S298 = (67.616,'cal/(mol*K)','+|-',0.9), ), shortDesc = u"""""", longDesc = @@ -3518,25 +3610,26 @@ ) entry( - index = 139, + index = 140, label = "oxetanyl3", molecule = """ -1 C 0 0 {3,S} {4,S} {5,S} {6,S} -2 C 0 0 {3,S} {4,S} {7,S} {8,S} -3 C 1 0 {1,S} {2,S} {9,S} -4 O 0 2 {1,S} {2,S} -5 H 0 0 {1,S} -6 H 0 0 {1,S} -7 H 0 0 {2,S} -8 H 0 0 {2,S} -9 H 0 0 {3,S} +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 C u1 p0 c0 {1,S} {2,S} {9,S} +4 O u0 p2 c0 {1,S} {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([16.188,20.783,24.882,28.263,33.353,36.969,42.379],'cal/(mol*K)'), - H298 = (30.557,'kcal/mol'), - S298 = (66.777,'cal/(mol*K)'), + Cpdata = ([16.188,20.783,24.882,28.263,33.353,36.969,42.379],'cal/(mol*K)','+|-',[1.4,1.8,1.9,1.8,1.7,1.5,1.1]), + H298 = (30.557,'kcal/mol','+|-',0.9), + S298 = (66.777,'cal/(mol*K)','+|-',1), ), shortDesc = u"""""", longDesc = @@ -3546,25 +3639,26 @@ ) entry( - index = 140, + index = 141, label = "hydroxyl1allyl", molecule = """ -1 C 0 0 {2,D} {3,S} {5,S} -2 C 0 0 {1,D} {4,S} {6,S} -3 C 1 0 {1,S} {7,S} {8,S} -4 O 0 2 {2,S} {9,S} -5 H 0 0 {1,S} -6 H 0 0 {2,S} -7 H 0 0 {3,S} -8 H 0 0 {3,S} -9 H 0 0 {4,S} +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {5,S} +2 C u0 p0 c0 {1,D} {4,S} {6,S} +3 C u1 p0 c0 {1,S} {7,S} {8,S} +4 O u0 p2 c0 {2,S} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([19.347,23.577,27.069,29.849,33.947,36.892,41.563],'cal/(mol*K)'), - H298 = (-2.209,'kcal/mol'), - S298 = (70.175,'cal/(mol*K)'), + Cpdata = ([19.347,23.577,27.069,29.849,33.947,36.892,41.563],'cal/(mol*K)','+|-',[1.3,1.5,1.5,1.4,1.3,1.2,0.9]), + H298 = (-2.209,'kcal/mol','+|-',0.9), + S298 = (70.175,'cal/(mol*K)','+|-',1.4), ), shortDesc = u"""""", longDesc = @@ -3574,25 +3668,26 @@ ) entry( - index = 141, + index = 142, label = "hydroxyl2allyl", molecule = """ -1 C 0 0 {2,S} {3,D} {4,S} -2 C 1 0 {1,S} {5,S} {6,S} -3 C 0 0 {1,D} {7,S} {8,S} -4 O 0 2 {1,S} {9,S} -5 H 0 0 {2,S} -6 H 0 0 {2,S} -7 H 0 0 {3,S} -8 H 0 0 {3,S} -9 H 0 0 {4,S} +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 C u1 p0 c0 {1,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 O u0 p2 c0 {1,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([19.737,24.218,27.654,30.297,34.159,36.969,41.531],'cal/(mol*K)'), - H298 = (-1.576,'kcal/mol'), - S298 = (69.254,'cal/(mol*K)'), + Cpdata = ([19.737,24.218,27.654,30.297,34.159,36.969,41.531],'cal/(mol*K)','+|-',[1.5,1.5,1.4,1.3,1.2,1.1,0.9]), + H298 = (-1.576,'kcal/mol','+|-',0.9), + S298 = (69.254,'cal/(mol*K)','+|-',1.4), ), shortDesc = u"""""", longDesc = @@ -3602,26 +3697,26 @@ ) entry( - index = 142, + index = 143, label = "acetone", molecule = """ -1 C 0 0 {3,S} {4,S} {5,S} {6,S} -2 C 0 0 {3,S} {7,S} {8,S} {9,S} -3 C 0 0 {1,S} {2,S} {10,D} -4 H 0 0 {1,S} -5 H 0 0 {1,S} -6 H 0 0 {1,S} -7 H 0 0 {2,S} -8 H 0 0 {2,S} -9 H 0 0 {2,S} -10 O 0 2 {3,D} +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 O u0 p2 c0 {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([17.532,21.653,25.522,28.904,34.336,38.414,44.767],'cal/(mol*K)'), - H298 = (-51.977,'kcal/mol'), - S298 = (70.899,'cal/(mol*K)'), + Cpdata = ([17.532,21.653,25.522,28.904,34.336,38.414,44.767],'cal/(mol*K)','+|-',[1.2,1.6,1.8,1.9,1.9,1.8,1.3]), + H298 = (-51.977,'kcal/mol','+|-',0.4), + S298 = (70.899,'cal/(mol*K)','+|-',0.9), ), shortDesc = u"""""", longDesc = @@ -3631,26 +3726,26 @@ ) entry( - index = 143, + index = 144, label = "propanal", molecule = """ -1 C 0 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 0 {1,S} {9,D} {10,S} -4 H 0 0 {1,S} -5 H 0 0 {1,S} -6 H 0 0 {2,S} -7 H 0 0 {2,S} -8 H 0 0 {2,S} -9 O 0 2 {3,D} -10 H 0 0 {3,S} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,D} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 O u0 p2 c0 {3,D} +10 H u0 p0 c0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([18.919,22.416,25.987,29.231,34.574,38.63,44.939],'cal/(mol*K)'), - H298 = (-45.041,'kcal/mol'), - S298 = (73.497,'cal/(mol*K)'), + Cpdata = ([18.919,22.416,25.987,29.231,34.574,38.63,44.939],'cal/(mol*K)','+|-',[0.6,1.2,1.5,1.7,1.8,1.7,1.3]), + H298 = (-45.041,'kcal/mol','+|-',0.9), + S298 = (73.497,'cal/(mol*K)','+|-',1.3), ), shortDesc = u"""""", longDesc = @@ -3660,26 +3755,26 @@ ) entry( - index = 144, + index = 145, label = "propen1ol", molecule = """ -1 C 0 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 0 {1,S} {3,D} {8,S} -3 C 0 0 {2,D} {4,S} {9,S} -4 O 0 2 {3,S} {10,S} -5 H 0 0 {1,S} -6 H 0 0 {1,S} -7 H 0 0 {1,S} -8 H 0 0 {2,S} -9 H 0 0 {3,S} -10 H 0 0 {4,S} +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,D} {8,S} +3 C u0 p0 c0 {2,D} {4,S} {9,S} +4 O u0 p2 c0 {3,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([20.671,24.561,28.022,30.977,35.68,39.253,45.019],'cal/(mol*K)'), - H298 = (-35.849,'kcal/mol'), - S298 = (70.849,'cal/(mol*K)'), + Cpdata = ([20.671,24.561,28.022,30.977,35.68,39.253,45.019],'cal/(mol*K)','+|-',[1.1,1.2,1.3,1.4,1.4,1.4,1.2]), + H298 = (-35.849,'kcal/mol','+|-',0.9), + S298 = (70.849,'cal/(mol*K)','+|-',1.6), ), shortDesc = u"""""", longDesc = @@ -3689,26 +3784,26 @@ ) entry( - index = 145, + index = 146, label = "propen2ol", molecule = """ -1 C 0 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 0 {1,S} {3,D} {4,S} -3 C 0 0 {2,D} {8,S} {9,S} -4 O 0 2 {2,S} {10,S} -5 H 0 0 {1,S} -6 H 0 0 {1,S} -7 H 0 0 {1,S} -8 H 0 0 {3,S} -9 H 0 0 {3,S} -10 H 0 0 {4,S} +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 O u0 p2 c0 {2,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([20.595,25.298,29.058,32.045,36.547,39.89,45.318],'cal/(mol*K)'), - H298 = (-40.585,'kcal/mol'), - S298 = (69.602,'cal/(mol*K)'), + Cpdata = ([20.595,25.298,29.058,32.045,36.547,39.89,45.318],'cal/(mol*K)','+|-',[1.6,1.6,1.5,1.4,1.3,1.3,1]), + H298 = (-40.585,'kcal/mol','+|-',0.9), + S298 = (69.602,'cal/(mol*K)','+|-',1.6), ), shortDesc = u"""""", longDesc = @@ -3718,26 +3813,26 @@ ) entry( - index = 146, + index = 147, label = "cC3H6O", molecule = """ -1 C 0 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 0 {1,S} {4,S} {6,S} {7,S} -3 C 0 0 {1,S} {8,S} {9,S} {10,S} -4 O 0 2 {1,S} {2,S} -5 H 0 0 {1,S} -6 H 0 0 {2,S} -7 H 0 0 {2,S} -8 H 0 0 {3,S} -9 H 0 0 {3,S} -10 H 0 0 {3,S} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 O u0 p2 c0 {1,S} {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([17.377,22.084,26.33,29.916,35.483,39.565,45.86],'cal/(mol*K)'), - H298 = (-22.254,'kcal/mol'), - S298 = (68.534,'cal/(mol*K)'), + Cpdata = ([17.377,22.084,26.33,29.916,35.483,39.565,45.86],'cal/(mol*K)','+|-',[1.4,1.7,1.9,1.9,1.8,1.7,1.3]), + H298 = (-22.254,'kcal/mol','+|-',0.9), + S298 = (68.534,'cal/(mol*K)','+|-',1.1), ), shortDesc = u"""""", longDesc = @@ -3747,26 +3842,26 @@ ) entry( - index = 147, + index = 148, label = "oxetane", molecule = """ -1 C 0 0 {2,S} {3,S} {5,S} {6,S} -2 C 0 0 {1,S} {4,S} {7,S} {8,S} -3 C 0 0 {1,S} {4,S} {9,S} {10,S} -4 O 0 2 {2,S} {3,S} -5 H 0 0 {1,S} -6 H 0 0 {1,S} -7 H 0 0 {2,S} -8 H 0 0 {2,S} -9 H 0 0 {3,S} -10 H 0 0 {3,S} +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +4 O u0 p2 c0 {2,S} {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([15.214,20.428,25.24,29.292,35.485,39.924,46.599],'cal/(mol*K)'), - H298 = (-18.984,'kcal/mol'), - S298 = (65.615,'cal/(mol*K)'), + Cpdata = ([15.214,20.428,25.24,29.292,35.485,39.924,46.599],'cal/(mol*K)','+|-',[1.5,2.1,2.2,2.2,2.1,1.9,1.4]), + H298 = (-18.984,'kcal/mol','+|-',0.9), + S298 = (65.615,'cal/(mol*K)','+|-',0.9), ), shortDesc = u"""""", longDesc = @@ -3776,26 +3871,26 @@ ) entry( - index = 148, + index = 149, label = "propen3ol", molecule = """ -1 C 0 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 0 {1,S} {3,D} {7,S} -3 C 0 0 {2,D} {8,S} {9,S} -4 O 0 2 {1,S} {10,S} -5 H 0 0 {1,S} -6 H 0 0 {1,S} -7 H 0 0 {2,S} -8 H 0 0 {3,S} -9 H 0 0 {3,S} -10 H 0 0 {4,S} +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 O u0 p2 c0 {1,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([21.542,25.014,28.203,31.012,35.6,39.144,44.922],'cal/(mol*K)'), - H298 = (-30.08,'kcal/mol'), - S298 = (72.639,'cal/(mol*K)'), + Cpdata = ([21.542,25.014,28.203,31.012,35.6,39.144,44.922],'cal/(mol*K)','+|-',[0.7,0.9,1.1,1.2,1.4,1.4,1.2]), + H298 = (-30.08,'kcal/mol','+|-',0.9), + S298 = (72.639,'cal/(mol*K)','+|-',1.8), ), shortDesc = u"""""", longDesc = @@ -3805,26 +3900,26 @@ ) entry( - index = 149, + index = 150, label = "cyclopropanol", molecule = """ -1 C 0 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 0 {1,S} {3,S} {6,S} {7,S} -3 C 0 0 {1,S} {2,S} {8,S} {9,S} -4 O 0 2 {1,S} {10,S} -5 H 0 0 {1,S} -6 H 0 0 {2,S} -7 H 0 0 {2,S} -8 H 0 0 {3,S} -9 H 0 0 {3,S} -10 H 0 0 {4,S} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +4 O u0 p2 c0 {1,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([18.046,23.137,27.432,30.893,36.073,39.831,45.769],'cal/(mol*K)'), - H298 = (-24.243,'kcal/mol'), - S298 = (68.026,'cal/(mol*K)'), + Cpdata = ([18.046,23.137,27.432,30.893,36.073,39.831,45.769],'cal/(mol*K)','+|-',[1.6,1.8,1.8,1.8,1.7,1.6,1.2]), + H298 = (-24.243,'kcal/mol','+|-',0.9), + S298 = (68.026,'cal/(mol*K)','+|-',1.2), ), shortDesc = u"""""", longDesc = @@ -3834,27 +3929,28 @@ ) entry( - index = 150, + index = 151, label = "npropoxy", molecule = """ -1 C 0 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 0 {1,S} {6,S} {10,S} {11,S} -4 H 0 0 {1,S} -5 H 0 0 {1,S} -6 O 1 2 {3,S} -7 H 0 0 {2,S} -8 H 0 0 {2,S} -9 H 0 0 {2,S} -10 H 0 0 {3,S} -11 H 0 0 {3,S} +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 O u1 p2 c0 {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([20.762,25.478,29.707,33.323,39.081,43.409,50.173],'cal/(mol*K)'), - H298 = (-8.073,'kcal/mol'), - S298 = (75.655,'cal/(mol*K)'), + Cpdata = ([20.762,25.478,29.707,33.323,39.081,43.409,50.173],'cal/(mol*K)','+|-',[1.4,1.7,1.8,1.8,1.8,1.7,1.3]), + H298 = (-8.073,'kcal/mol','+|-',0.9), + S298 = (75.655,'cal/(mol*K)','+|-',1.5), ), shortDesc = u"""""", longDesc = @@ -3864,27 +3960,28 @@ ) entry( - index = 151, + index = 152, label = "ipropoxy", molecule = """ -1 C 0 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 0 {1,S} {9,S} {10,S} {11,S} -4 O 1 2 {1,S} -5 H 0 0 {1,S} -6 H 0 0 {2,S} -7 H 0 0 {2,S} -8 H 0 0 {2,S} -9 H 0 0 {3,S} -10 H 0 0 {3,S} -11 H 0 0 {3,S} +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 O u1 p2 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([20.827,25.556,29.742,33.303,38.965,43.242,50],'cal/(mol*K)'), - H298 = (-10.664,'kcal/mol'), - S298 = (72.525,'cal/(mol*K)'), + Cpdata = ([20.827,25.556,29.742,33.303,38.965,43.242,50],'cal/(mol*K)','+|-',[1.4,1.6,1.7,1.8,1.8,1.7,1.4]), + H298 = (-10.664,'kcal/mol','+|-',0.9), + S298 = (72.525,'cal/(mol*K)','+|-',1.5), ), shortDesc = u"""""", longDesc = @@ -3894,27 +3991,28 @@ ) entry( - index = 152, + index = 153, label = "CH2CH2CH2OH", molecule = """ -1 C 0 0 {2,S} {3,S} {5,S} {6,S} -2 C 0 0 {1,S} {4,S} {7,S} {8,S} -3 C 1 0 {1,S} {9,S} {10,S} -4 O 0 2 {2,S} {11,S} -5 H 0 0 {1,S} -6 H 0 0 {1,S} -7 H 0 0 {2,S} -8 H 0 0 {2,S} -9 H 0 0 {3,S} -10 H 0 0 {3,S} -11 H 0 0 {4,S} +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u1 p0 c0 {1,S} {9,S} {10,S} +4 O u0 p2 c0 {2,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([22.039,26.168,30.066,33.408,38.68,42.656,49.055],'cal/(mol*K)'), - H298 = (-11.538,'kcal/mol'), - S298 = (79.475,'cal/(mol*K)'), + Cpdata = ([22.039,26.168,30.066,33.408,38.68,42.656,49.055],'cal/(mol*K)','+|-',[0.9,1.4,1.6,1.6,1.6,1.6,1.3]), + H298 = (-11.538,'kcal/mol','+|-',0.9), + S298 = (79.475,'cal/(mol*K)','+|-',1.6), ), shortDesc = u"""""", longDesc = @@ -3924,27 +4022,28 @@ ) entry( - index = 153, + index = 154, label = "CH3CH2CHOH", molecule = """ -1 C 0 0 {2,S} {3,S} {5,S} {6,S} -2 C 0 0 {1,S} {7,S} {8,S} {9,S} -3 C 1 0 {1,S} {4,S} {10,S} -4 O 0 2 {3,S} {11,S} -5 H 0 0 {1,S} -6 H 0 0 {1,S} -7 H 0 0 {2,S} -8 H 0 0 {2,S} -9 H 0 0 {2,S} -10 H 0 0 {3,S} -11 H 0 0 {4,S} +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u1 p0 c0 {1,S} {4,S} {10,S} +4 O u0 p2 c0 {3,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([21.219,25.668,29.69,33.112,38.509,42.571,49.06],'cal/(mol*K)'), - H298 = (-17.59,'kcal/mol'), - S298 = (78.735,'cal/(mol*K)'), + Cpdata = ([21.219,25.668,29.69,33.112,38.509,42.571,49.06],'cal/(mol*K)','+|-',[1.2,1.6,1.7,1.7,1.7,1.6,1.3]), + H298 = (-17.59,'kcal/mol','+|-',0.9), + S298 = (78.735,'cal/(mol*K)','+|-',1.5), ), shortDesc = u"""""", longDesc = @@ -3954,27 +4053,28 @@ ) entry( - index = 154, + index = 155, label = "CH3CHCH2OH", molecule = """ -1 C 0 0 {3,S} {4,S} {5,S} {6,S} -2 C 0 0 {3,S} {7,S} {8,S} {9,S} -3 C 1 0 {1,S} {2,S} {10,S} -4 O 0 2 {1,S} {11,S} -5 H 0 0 {1,S} -6 H 0 0 {1,S} -7 H 0 0 {2,S} -8 H 0 0 {2,S} -9 H 0 0 {2,S} -10 H 0 0 {3,S} -11 H 0 0 {4,S} +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u1 p0 c0 {1,S} {2,S} {10,S} +4 O u0 p2 c0 {1,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([21.043,25.107,28.976,32.376,37.867,42.053,48.757],'cal/(mol*K)'), - H298 = (-13.795,'kcal/mol'), - S298 = (80.42,'cal/(mol*K)'), + Cpdata = ([21.043,25.107,28.976,32.376,37.867,42.053,48.757],'cal/(mol*K)','+|-',[0.9,1.4,1.6,1.7,1.8,1.7,1.4]), + H298 = (-13.795,'kcal/mol','+|-',0.9), + S298 = (80.42,'cal/(mol*K)','+|-',1.4), ), shortDesc = u"""""", longDesc = @@ -3984,27 +4084,28 @@ ) entry( - index = 155, + index = 156, label = "CH3CHOHCH2", molecule = """ -1 C 0 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 0 {1,S} {6,S} {7,S} {8,S} -3 C 1 0 {1,S} {9,S} {10,S} -4 O 0 2 {1,S} {11,S} -5 H 0 0 {1,S} -6 H 0 0 {2,S} -7 H 0 0 {2,S} -8 H 0 0 {2,S} -9 H 0 0 {3,S} -10 H 0 0 {3,S} -11 H 0 0 {4,S} +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u1 p0 c0 {1,S} {9,S} {10,S} +4 O u0 p2 c0 {1,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([22.674,26.974,30.742,33.915,38.934,42.771,49.052],'cal/(mol*K)'), - H298 = (-14.714,'kcal/mol'), - S298 = (77.935,'cal/(mol*K)'), + Cpdata = ([22.674,26.974,30.742,33.915,38.934,42.771,49.052],'cal/(mol*K)','+|-',[1.1,1.4,1.5,1.5,1.6,1.5,1.3]), + H298 = (-14.714,'kcal/mol','+|-',0.9), + S298 = (77.935,'cal/(mol*K)','+|-',1.7), ), shortDesc = u"""""", longDesc = @@ -4014,27 +4115,28 @@ ) entry( - index = 156, + index = 157, label = "CH3COHCH3", molecule = """ -1 C 0 0 {3,S} {5,S} {6,S} {7,S} -2 C 0 0 {3,S} {8,S} {9,S} {10,S} -3 C 1 0 {1,S} {2,S} {4,S} -4 O 0 2 {3,S} {11,S} -5 H 0 0 {1,S} -6 H 0 0 {1,S} -7 H 0 0 {1,S} -8 H 0 0 {2,S} -9 H 0 0 {2,S} -10 H 0 0 {2,S} -11 H 0 0 {4,S} +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 C u1 p0 c0 {1,S} {2,S} {4,S} +4 O u0 p2 c0 {3,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([21.775,26.053,29.947,33.298,38.637,42.675,49.128],'cal/(mol*K)'), - H298 = (-22.896,'kcal/mol'), - S298 = (74.562,'cal/(mol*K)'), + Cpdata = ([21.775,26.053,29.947,33.298,38.637,42.675,49.128],'cal/(mol*K)','+|-',[1.2,1.5,1.6,1.6,1.6,1.6,1.3]), + H298 = (-22.896,'kcal/mol','+|-',0.9), + S298 = (74.562,'cal/(mol*K)','+|-',1.6), ), shortDesc = u"""""", longDesc = @@ -4044,27 +4146,28 @@ ) entry( - index = 157, + index = 158, label = "CH3CH2OCH2", molecule = """ -1 C 0 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 0 {1,S} {7,S} {8,S} {9,S} -3 C 1 0 {4,S} {10,S} {11,S} -4 O 0 2 {1,S} {3,S} -5 H 0 0 {1,S} -6 H 0 0 {1,S} -7 H 0 0 {2,S} -8 H 0 0 {2,S} -9 H 0 0 {2,S} -10 H 0 0 {3,S} -11 H 0 0 {3,S} +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u1 p0 c0 {4,S} {10,S} {11,S} +4 O u0 p2 c0 {1,S} {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([21.441,25.698,29.733,33.234,38.792,42.947,49.453],'cal/(mol*K)'), - H298 = (-7.287,'kcal/mol'), - S298 = (76.058,'cal/(mol*K)'), + Cpdata = ([21.441,25.698,29.733,33.234,38.792,42.947,49.453],'cal/(mol*K)','+|-',[1.1,1.5,1.7,1.8,1.7,1.6,1.2]), + H298 = (-7.287,'kcal/mol','+|-',0.9), + S298 = (76.058,'cal/(mol*K)','+|-',1.6), ), shortDesc = u"""""", longDesc = @@ -4074,27 +4177,28 @@ ) entry( - index = 158, + index = 159, label = "CH2CH2OCH3", molecule = """ -1 C 0 0 {3,S} {4,S} {5,S} {6,S} -2 C 0 0 {4,S} {7,S} {8,S} {9,S} -3 C 1 0 {1,S} {10,S} {11,S} -4 O 0 2 {1,S} {2,S} -5 H 0 0 {1,S} -6 H 0 0 {1,S} -7 H 0 0 {2,S} -8 H 0 0 {2,S} -9 H 0 0 {2,S} -10 H 0 0 {3,S} -11 H 0 0 {3,S} +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +3 C u1 p0 c0 {1,S} {10,S} {11,S} +4 O u0 p2 c0 {1,S} {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([21.214,25.297,29.205,32.656,38.258,42.512,49.206],'cal/(mol*K)'), - H298 = (-1.319,'kcal/mol'), - S298 = (77.592,'cal/(mol*K)'), + Cpdata = ([21.214,25.297,29.205,32.656,38.258,42.512,49.206],'cal/(mol*K)','+|-',[1,1.4,1.6,1.7,1.8,1.7,1.3]), + H298 = (-1.319,'kcal/mol','+|-',0.9), + S298 = (77.592,'cal/(mol*K)','+|-',1.5), ), shortDesc = u"""""", longDesc = @@ -4104,27 +4208,28 @@ ) entry( - index = 159, + index = 160, label = "CH3CHOCH3", molecule = """ -1 C 0 0 {3,S} {5,S} {6,S} {7,S} -2 C 0 0 {4,S} {8,S} {9,S} {10,S} -3 C 1 0 {1,S} {4,S} {11,S} -4 O 0 2 {2,S} {3,S} -5 H 0 0 {1,S} -6 H 0 0 {1,S} -7 H 0 0 {1,S} -8 H 0 0 {2,S} -9 H 0 0 {2,S} -10 H 0 0 {2,S} -11 H 0 0 {3,S} +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u1 p0 c0 {1,S} {4,S} {11,S} +4 O u0 p2 c0 {2,S} {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([21.477,25.803,29.729,33.086,38.465,42.577,49.155],'cal/(mol*K)'), - H298 = (-8.641,'kcal/mol'), - S298 = (75.541,'cal/(mol*K)'), + Cpdata = ([21.477,25.803,29.729,33.086,38.465,42.577,49.155],'cal/(mol*K)','+|-',[1.2,1.5,1.6,1.6,1.6,1.6,1.3]), + H298 = (-8.641,'kcal/mol','+|-',0.9), + S298 = (75.541,'cal/(mol*K)','+|-',1.6), ), shortDesc = u"""""", longDesc = @@ -4134,28 +4239,28 @@ ) entry( - index = 160, + index = 161, label = "npropanol", molecule = """ -1 C 0 0 {2,S} {3,S} {5,S} {6,S} -2 C 0 0 {1,S} {4,S} {7,S} {8,S} -3 C 0 0 {1,S} {9,S} {10,S} {11,S} -4 O 0 2 {2,S} {12,S} -5 H 0 0 {1,S} -6 H 0 0 {1,S} -7 H 0 0 {2,S} -8 H 0 0 {2,S} -9 H 0 0 {3,S} -10 H 0 0 {3,S} -11 H 0 0 {3,S} -12 H 0 0 {4,S} +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 O u0 p2 c0 {2,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([20.866,25.943,30.623,34.65,41.045,45.854,53.483],'cal/(mol*K)'), - H298 = (-61.284,'kcal/mol'), - S298 = (76.307,'cal/(mol*K)'), + Cpdata = ([20.866,25.943,30.623,34.65,41.045,45.854,53.483],'cal/(mol*K)','+|-',[1.4,1.8,2,2,2,1.9,1.5]), + H298 = (-61.284,'kcal/mol','+|-',0.9), + S298 = (76.307,'cal/(mol*K)','+|-',1.5), ), shortDesc = u"""""", longDesc = @@ -4165,28 +4270,28 @@ ) entry( - index = 161, + index = 162, label = "ipropanol", molecule = """ -1 C 0 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 0 {1,S} {9,S} {10,S} {11,S} -4 O 0 2 {1,S} {12,S} -5 H 0 0 {1,S} -6 H 0 0 {2,S} -7 H 0 0 {2,S} -8 H 0 0 {2,S} -9 H 0 0 {3,S} -10 H 0 0 {3,S} -11 H 0 0 {3,S} -12 H 0 0 {4,S} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 O u0 p2 c0 {1,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([21.77,26.888,31.47,35.354,41.489,46.126,53.569],'cal/(mol*K)'), - H298 = (-65.424,'kcal/mol'), - S298 = (74.202,'cal/(mol*K)'), + Cpdata = ([21.77,26.888,31.47,35.354,41.489,46.126,53.569],'cal/(mol*K)','+|-',[1.5,1.8,1.9,1.9,1.9,1.9,1.5]), + H298 = (-65.424,'kcal/mol','+|-',0.3), + S298 = (74.202,'cal/(mol*K)','+|-',1.6), ), shortDesc = u"""""", longDesc = @@ -4196,28 +4301,28 @@ ) entry( - index = 162, + index = 163, label = "EME", molecule = """ -1 C 0 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 0 {4,S} {10,S} {11,S} {12,S} -4 O 0 2 {1,S} {3,S} -5 H 0 0 {1,S} -6 H 0 0 {1,S} -7 H 0 0 {2,S} -8 H 0 0 {2,S} -9 H 0 0 {2,S} -10 H 0 0 {3,S} -11 H 0 0 {3,S} -12 H 0 0 {3,S} +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +4 O u0 p2 c0 {1,S} {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([22.572,26.948,31.119,34.897,41.198,46.07,53.781],'cal/(mol*K)'), - H298 = (-51.942,'kcal/mol'), - S298 = (73.519,'cal/(mol*K)'), + Cpdata = ([22.572,26.948,31.119,34.897,41.198,46.07,53.781],'cal/(mol*K)','+|-',[1.2,1.4,1.6,1.8,1.9,1.9,1.5]), + H298 = (-51.942,'kcal/mol','+|-',0.9), + S298 = (73.519,'cal/(mol*K)','+|-',1.9), ), shortDesc = u"""""", longDesc = @@ -4227,26 +4332,27 @@ ) entry( - index = 163, + index = 164, label = "allylperoxy", molecule = """ -1 C 0 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 0 {1,S} {3,D} {7,S} -3 C 0 0 {2,D} {8,S} {9,S} -4 O 0 2 {1,S} {10,S} -5 H 0 0 {1,S} -6 H 0 0 {1,S} -7 H 0 0 {2,S} -8 H 0 0 {3,S} -9 H 0 0 {3,S} -10 O 1 2 {4,S} +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 O u0 p2 c0 {1,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 O u1 p2 c0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([21.146,25.434,29.199,32.34,37.164,40.674,46.074],'cal/(mol*K)'), - H298 = (21.2,'kcal/mol'), - S298 = (80.556,'cal/(mol*K)'), + Cpdata = ([21.146,25.434,29.199,32.34,37.164,40.674,46.074],'cal/(mol*K)','+|-',[1.2,1.4,1.5,1.6,1.5,1.4,1.1]), + H298 = (21.2,'kcal/mol','+|-',0.9), + S298 = (80.556,'cal/(mol*K)','+|-',1.5), ), shortDesc = u"""""", longDesc = @@ -4256,26 +4362,27 @@ ) entry( - index = 164, + index = 165, label = "propen1peroxy", molecule = """ -1 C 0 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 0 {1,S} {3,D} {8,S} -3 C 0 0 {2,D} {4,S} {9,S} -4 O 0 2 {3,S} {10,S} -5 H 0 0 {1,S} -6 H 0 0 {1,S} -7 H 0 0 {1,S} -8 H 0 0 {2,S} -9 H 0 0 {3,S} -10 O 1 2 {4,S} +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,D} {8,S} +3 C u0 p0 c0 {2,D} {4,S} {9,S} +4 O u0 p2 c0 {3,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 O u1 p2 c0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([22.446,26.758,30.497,33.584,38.244,41.571,46.621],'cal/(mol*K)'), - H298 = (19.177,'kcal/mol'), - S298 = (76.696,'cal/(mol*K)'), + Cpdata = ([22.446,26.758,30.497,33.584,38.244,41.571,46.621],'cal/(mol*K)','+|-',[1.3,1.5,1.5,1.5,1.4,1.2,0.9]), + H298 = (19.177,'kcal/mol','+|-',0.9), + S298 = (76.696,'cal/(mol*K)','+|-',1.7), ), shortDesc = u"""""", longDesc = @@ -4285,26 +4392,27 @@ ) entry( - index = 165, + index = 166, label = "propen2peroxy", molecule = """ -1 C 0 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 0 {1,S} {3,D} {4,S} -3 C 0 0 {2,D} {8,S} {9,S} -4 O 0 2 {2,S} {10,S} -5 H 0 0 {1,S} -6 H 0 0 {1,S} -7 H 0 0 {1,S} -8 H 0 0 {3,S} -9 H 0 0 {3,S} -10 O 1 2 {4,S} +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 O u0 p2 c0 {2,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 O u1 p2 c0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([23.081,27.645,31.326,34.258,38.62,41.761,46.637],'cal/(mol*K)'), - H298 = (15.984,'kcal/mol'), - S298 = (76.198,'cal/(mol*K)'), + Cpdata = ([23.081,27.645,31.326,34.258,38.62,41.761,46.637],'cal/(mol*K)','+|-',[1.5,1.5,1.4,1.3,1.2,1.1,0.9]), + H298 = (15.984,'kcal/mol','+|-',0.9), + S298 = (76.198,'cal/(mol*K)','+|-',1.8), ), shortDesc = u"""""", longDesc = @@ -4314,26 +4422,27 @@ ) entry( - index = 166, + index = 167, label = "OCHCH2CH2O", molecule = """ -1 C 0 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 0 {1,S} {9,D} {10,S} -4 H 0 0 {1,S} -5 H 0 0 {1,S} -6 O 1 2 {2,S} -7 H 0 0 {2,S} -8 H 0 0 {2,S} -9 O 0 2 {3,D} -10 H 0 0 {3,S} +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,D} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 O u1 p2 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 O u0 p2 c0 {3,D} +10 H u0 p0 c0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([20.717,24.95,28.848,32.167,37.303,40.995,46.475],'cal/(mol*K)'), - H298 = (-25.676,'kcal/mol'), - S298 = (82.319,'cal/(mol*K)'), + Cpdata = ([20.717,24.95,28.848,32.167,37.303,40.995,46.475],'cal/(mol*K)','+|-',[1.1,1.5,1.7,1.7,1.6,1.5,1.1]), + H298 = (-25.676,'kcal/mol','+|-',0.9), + S298 = (82.319,'cal/(mol*K)','+|-',1.4), ), shortDesc = u"""""", longDesc = @@ -4343,26 +4452,27 @@ ) entry( - index = 167, + index = 168, label = "CH3CHOCHO", molecule = """ -1 C 0 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 0 {1,S} {9,D} {10,S} -4 O 1 2 {1,S} -5 H 0 0 {1,S} -6 H 0 0 {2,S} -7 H 0 0 {2,S} -8 H 0 0 {2,S} -9 O 0 2 {3,D} -10 H 0 0 {3,S} +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,D} {10,S} +4 O u1 p2 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 O u0 p2 c0 {3,D} +10 H u0 p0 c0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([22.135,26.412,30.173,33.3,38.066,41.488,46.644],'cal/(mol*K)'), - H298 = (-27.168,'kcal/mol'), - S298 = (79.542,'cal/(mol*K)'), + Cpdata = ([22.135,26.412,30.173,33.3,38.066,41.488,46.644],'cal/(mol*K)','+|-',[1.2,1.5,1.6,1.6,1.4,1.3,1]), + H298 = (-27.168,'kcal/mol','+|-',0.9), + S298 = (79.542,'cal/(mol*K)','+|-',1.6), ), shortDesc = u"""""", longDesc = @@ -4372,26 +4482,27 @@ ) entry( - index = 168, + index = 169, label = "CH3COCH2O", molecule = """ -1 C 0 0 {3,S} {5,S} {6,S} {7,S} -2 C 0 0 {3,S} {4,S} {8,S} {9,S} -3 C 0 0 {1,S} {2,S} {10,D} -4 O 1 2 {2,S} -5 H 0 0 {1,S} -6 H 0 0 {1,S} -7 H 0 0 {1,S} -8 H 0 0 {2,S} -9 H 0 0 {2,S} -10 O 0 2 {3,D} +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {10,D} +4 O u1 p2 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 O u0 p2 c0 {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([21.085,25.767,29.923,33.337,38.348,41.786,46.818],'cal/(mol*K)'), - H298 = (-31.345,'kcal/mol'), - S298 = (78.328,'cal/(mol*K)'), + Cpdata = ([21.085,25.767,29.923,33.337,38.348,41.786,46.818],'cal/(mol*K)','+|-',[1.5,1.9,1.9,1.8,1.5,1.3,0.9]), + H298 = (-31.345,'kcal/mol','+|-',0.9), + S298 = (78.328,'cal/(mol*K)','+|-',1.4), ), shortDesc = u"""""", longDesc = @@ -4401,26 +4512,27 @@ ) entry( - index = 169, + index = 170, label = "oxiranylmethoxy", molecule = """ -1 C 0 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 0 {1,S} {4,S} {6,S} {7,S} -3 C 0 0 {1,S} {8,S} {9,S} {10,S} -4 O 0 2 {1,S} {2,S} -5 H 0 0 {1,S} -6 H 0 0 {2,S} -7 H 0 0 {2,S} -8 O 1 2 {3,S} -9 H 0 0 {3,S} -10 H 0 0 {3,S} +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 O u0 p2 c0 {1,S} {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 O u1 p2 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([19.761,24.69,29.063,32.657,38.018,41.772,47.306],'cal/(mol*K)'), - H298 = (-2.738,'kcal/mol'), - S298 = (76.885,'cal/(mol*K)'), + Cpdata = ([19.761,24.69,29.063,32.657,38.018,41.772,47.306],'cal/(mol*K)','+|-',[1.4,1.8,1.9,1.9,1.7,1.5,1.1]), + H298 = (-2.738,'kcal/mol','+|-',0.9), + S298 = (76.885,'cal/(mol*K)','+|-',1.4), ), shortDesc = u"""""", longDesc = @@ -4430,27 +4542,27 @@ ) entry( - index = 170, + index = 171, label = "CH2CHCH2OOH", molecule = """ -1 C 0 0 {2,S} {4,S} {6,S} {7,S} -2 C 0 0 {1,S} {3,D} {8,S} -3 C 0 0 {2,D} {9,S} {10,S} -4 O 0 2 {1,S} {5,S} -5 O 0 2 {4,S} {11,S} -6 H 0 0 {1,S} -7 H 0 0 {1,S} -8 H 0 0 {2,S} -9 H 0 0 {3,S} -10 H 0 0 {3,S} -11 H 0 0 {5,S} +1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,D} {8,S} +3 C u0 p0 c0 {2,D} {9,S} {10,S} +4 O u0 p2 c0 {1,S} {5,S} +5 O u0 p2 c0 {4,S} {11,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([25.135,29.031,32.69,35.843,40.796,44.469,50.249],'cal/(mol*K)'), - H298 = (-11.901,'kcal/mol'), - S298 = (82.028,'cal/(mol*K)'), + Cpdata = ([25.135,29.031,32.69,35.843,40.796,44.469,50.249],'cal/(mol*K)','+|-',[0.7,1.1,1.4,1.4,1.5,1.4,1.1]), + H298 = (-11.901,'kcal/mol','+|-',0.9), + S298 = (82.028,'cal/(mol*K)','+|-',2.1), ), shortDesc = u"""""", longDesc = @@ -4460,27 +4572,27 @@ ) entry( - index = 171, + index = 172, label = "propen1ooh", molecule = """ -1 C 0 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 0 {1,S} {3,D} {9,S} -3 C 0 0 {2,D} {4,S} {10,S} -4 O 0 2 {3,S} {5,S} -5 O 0 2 {4,S} {11,S} -6 H 0 0 {1,S} -7 H 0 0 {1,S} -8 H 0 0 {1,S} -9 H 0 0 {2,S} -10 H 0 0 {3,S} -11 H 0 0 {5,S} +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {4,S} {10,S} +4 O u0 p2 c0 {3,S} {5,S} +5 O u0 p2 c0 {4,S} {11,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([23.578,28.046,31.992,35.298,40.409,44.17,50.069],'cal/(mol*K)'), - H298 = (-15.283,'kcal/mol'), - S298 = (81.557,'cal/(mol*K)'), + Cpdata = ([23.578,28.046,31.992,35.298,40.409,44.17,50.069],'cal/(mol*K)','+|-',[1.3,1.6,1.7,1.7,1.6,1.5,1.2]), + H298 = (-15.283,'kcal/mol','+|-',0.9), + S298 = (81.557,'cal/(mol*K)','+|-',1.7), ), shortDesc = u"""""", longDesc = @@ -4490,27 +4602,27 @@ ) entry( - index = 172, + index = 173, label = "propen2ooh", molecule = """ -1 C 0 0 {2,S} {6,S} {7,S} {8,S} -2 C 0 0 {1,S} {3,D} {4,S} -3 C 0 0 {2,D} {9,S} {10,S} -4 O 0 2 {2,S} {5,S} -5 O 0 2 {4,S} {11,S} -6 H 0 0 {1,S} -7 H 0 0 {1,S} -8 H 0 0 {1,S} -9 H 0 0 {3,S} -10 H 0 0 {3,S} -11 H 0 0 {5,S} +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u0 p0 c0 {2,D} {9,S} {10,S} +4 O u0 p2 c0 {2,S} {5,S} +5 O u0 p2 c0 {4,S} {11,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([24.922,29.698,33.46,36.482,41.122,44.595,50.198],'cal/(mol*K)'), - H298 = (-19.819,'kcal/mol'), - S298 = (78.901,'cal/(mol*K)'), + Cpdata = ([24.922,29.698,33.46,36.482,41.122,44.595,50.198],'cal/(mol*K)','+|-',[1.6,1.5,1.4,1.3,1.3,1.3,1.1]), + H298 = (-19.819,'kcal/mol','+|-',0.9), + S298 = (78.901,'cal/(mol*K)','+|-',2), ), shortDesc = u"""""", longDesc = @@ -4520,28 +4632,29 @@ ) entry( - index = 173, + index = 174, label = "npropylperoxy", molecule = """ -1 C 0 0 {2,S} {3,S} {5,S} {6,S} -2 C 0 0 {1,S} {4,S} {7,S} {8,S} -3 C 0 0 {1,S} {9,S} {10,S} {11,S} -4 O 0 2 {2,S} {12,S} -5 H 0 0 {1,S} -6 H 0 0 {1,S} -7 H 0 0 {2,S} -8 H 0 0 {2,S} -9 H 0 0 {3,S} -10 H 0 0 {3,S} -11 H 0 0 {3,S} -12 O 1 2 {4,S} +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 O u0 p2 c0 {2,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 O u1 p2 c0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([23.015,28.238,32.94,36.915,43.109,47.671,54.73],'cal/(mol*K)'), - H298 = (-9.762,'kcal/mol'), - S298 = (83.486,'cal/(mol*K)'), + Cpdata = ([23.015,28.238,32.94,36.915,43.109,47.671,54.73],'cal/(mol*K)','+|-',[1.5,1.8,2,2,1.9,1.8,1.4]), + H298 = (-9.762,'kcal/mol','+|-',0.9), + S298 = (83.486,'cal/(mol*K)','+|-',1.7), ), shortDesc = u"""""", longDesc = @@ -4551,28 +4664,29 @@ ) entry( - index = 174, + index = 175, label = "ipropylperoxy", molecule = """ -1 C 0 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 0 {1,S} {9,S} {10,S} {11,S} -4 O 0 2 {1,S} {12,S} -5 H 0 0 {1,S} -6 H 0 0 {2,S} -7 H 0 0 {2,S} -8 H 0 0 {2,S} -9 H 0 0 {3,S} -10 H 0 0 {3,S} -11 H 0 0 {3,S} -12 O 1 2 {4,S} +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 O u0 p2 c0 {1,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 O u1 p2 c0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([24.247,29.244,33.669,37.422,43.342,47.771,54.724],'cal/(mol*K)'), - H298 = (-14.373,'kcal/mol'), - S298 = (80.87,'cal/(mol*K)'), + Cpdata = ([24.247,29.244,33.669,37.422,43.342,47.771,54.724],'cal/(mol*K)','+|-',[1.4,1.7,1.8,1.8,1.8,1.7,1.4]), + H298 = (-14.373,'kcal/mol','+|-',0.9), + S298 = (80.87,'cal/(mol*K)','+|-',1.9), ), shortDesc = u"""""", longDesc = @@ -4582,28 +4696,29 @@ ) entry( - index = 175, + index = 176, label = "QOOH_1", molecule = """ -1 C 0 0 {2,S} {3,S} {6,S} {7,S} -2 C 0 0 {1,S} {4,S} {8,S} {9,S} -3 C 1 0 {1,S} {10,S} {11,S} -4 O 0 2 {2,S} {5,S} -5 O 0 2 {4,S} {12,S} -6 H 0 0 {1,S} -7 H 0 0 {1,S} -8 H 0 0 {2,S} -9 H 0 0 {2,S} -10 H 0 0 {3,S} -11 H 0 0 {3,S} -12 H 0 0 {5,S} +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u1 p0 c0 {1,S} {10,S} {11,S} +4 O u0 p2 c0 {2,S} {5,S} +5 O u0 p2 c0 {4,S} {12,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([25.248,30.372,34.765,38.398,43.989,48.101,54.526],'cal/(mol*K)'), - H298 = (6.809,'kcal/mol'), - S298 = (88.506,'cal/(mol*K)'), + Cpdata = ([25.248,30.372,34.765,38.398,43.989,48.101,54.526],'cal/(mol*K)','+|-',[1.6,1.8,1.8,1.8,1.7,1.6,1.2]), + H298 = (6.809,'kcal/mol','+|-',0.9), + S298 = (88.506,'cal/(mol*K)','+|-',1.9), ), shortDesc = u"""""", longDesc = @@ -4613,28 +4728,29 @@ ) entry( - index = 176, + index = 177, label = "QOOH_2", molecule = """ -1 C 0 0 {3,S} {4,S} {6,S} {7,S} -2 C 0 0 {3,S} {8,S} {9,S} {10,S} -3 C 1 0 {1,S} {2,S} {11,S} -4 O 0 2 {1,S} {5,S} -5 O 0 2 {4,S} {12,S} -6 H 0 0 {1,S} -7 H 0 0 {1,S} -8 H 0 0 {2,S} -9 H 0 0 {2,S} -10 H 0 0 {2,S} -11 H 0 0 {3,S} -12 H 0 0 {5,S} +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 C u1 p0 c0 {1,S} {2,S} {11,S} +4 O u0 p2 c0 {1,S} {5,S} +5 O u0 p2 c0 {4,S} {12,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([24.23,29.075,33.496,37.257,43.123,47.442,54.148],'cal/(mol*K)'), - H298 = (4.644,'kcal/mol'), - S298 = (88.239,'cal/(mol*K)'), + Cpdata = ([24.23,29.075,33.496,37.257,43.123,47.442,54.148],'cal/(mol*K)','+|-',[1.3,1.8,1.9,1.9,1.9,1.8,1.3]), + H298 = (4.644,'kcal/mol','+|-',0.9), + S298 = (88.239,'cal/(mol*K)','+|-',1.7), ), shortDesc = u"""""", longDesc = @@ -4644,28 +4760,29 @@ ) entry( - index = 177, + index = 178, label = "QOOH_3", molecule = """ -1 C 0 0 {2,S} {3,S} {4,S} {6,S} -2 C 0 0 {1,S} {7,S} {8,S} {9,S} -3 C 1 0 {1,S} {10,S} {11,S} -4 O 0 2 {1,S} {5,S} -5 O 0 2 {4,S} {12,S} -6 H 0 0 {1,S} -7 H 0 0 {2,S} -8 H 0 0 {2,S} -9 H 0 0 {2,S} -10 H 0 0 {3,S} -11 H 0 0 {3,S} -12 H 0 0 {5,S} +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u1 p0 c0 {1,S} {10,S} {11,S} +4 O u0 p2 c0 {1,S} {5,S} +5 O u0 p2 c0 {4,S} {12,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([26.485,31.256,35.42,38.884,44.223,48.167,54.418],'cal/(mol*K)'), - H298 = (4.077,'kcal/mol'), - S298 = (86.863,'cal/(mol*K)'), + Cpdata = ([26.485,31.256,35.42,38.884,44.223,48.167,54.418],'cal/(mol*K)','+|-',[1.3,1.6,1.7,1.7,1.6,1.5,1.2]), + H298 = (4.077,'kcal/mol','+|-',0.9), + S298 = (86.863,'cal/(mol*K)','+|-',2), ), shortDesc = u"""""", longDesc = @@ -4675,29 +4792,29 @@ ) entry( - index = 178, + index = 179, label = "npropylooh", molecule = """ -1 C 0 0 {2,S} {3,S} {6,S} {7,S} -2 C 0 0 {1,S} {4,S} {8,S} {9,S} -3 C 0 0 {1,S} {10,S} {11,S} {12,S} -4 O 0 2 {2,S} {5,S} -5 O 0 2 {4,S} {13,S} -6 H 0 0 {1,S} -7 H 0 0 {1,S} -8 H 0 0 {2,S} -9 H 0 0 {2,S} -10 H 0 0 {3,S} -11 H 0 0 {3,S} -12 H 0 0 {3,S} -13 H 0 0 {5,S} +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 O u0 p2 c0 {2,S} {5,S} +5 O u0 p2 c0 {4,S} {13,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([25.706,31.192,36.068,40.199,46.678,51.491,59.007],'cal/(mol*K)'), - H298 = (-43.306,'kcal/mol'), - S298 = (84.192,'cal/(mol*K)'), + Cpdata = ([25.706,31.192,36.068,40.199,46.678,51.491,59.007],'cal/(mol*K)','+|-',[1.6,1.9,2,2,2,1.9,1.4]), + H298 = (-43.306,'kcal/mol','+|-',0.9), + S298 = (84.192,'cal/(mol*K)','+|-',2), ), shortDesc = u"""""", longDesc = @@ -4707,29 +4824,29 @@ ) entry( - index = 179, + index = 180, label = "ipropylooh", molecule = """ -1 C 0 0 {2,S} {3,S} {4,S} {6,S} -2 C 0 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 0 {1,S} {10,S} {11,S} {12,S} -4 O 0 2 {1,S} {5,S} -5 O 0 2 {4,S} {13,S} -6 H 0 0 {1,S} -7 H 0 0 {2,S} -8 H 0 0 {2,S} -9 H 0 0 {2,S} -10 H 0 0 {3,S} -11 H 0 0 {3,S} -12 H 0 0 {3,S} -13 H 0 0 {5,S} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 O u0 p2 c0 {1,S} {5,S} +5 O u0 p2 c0 {4,S} {13,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([26.878,32.342,37.095,41.079,47.288,51.904,59.171],'cal/(mol*K)'), - H298 = (-47.686,'kcal/mol'), - S298 = (82.43,'cal/(mol*K)'), + Cpdata = ([26.878,32.342,37.095,41.079,47.288,51.904,59.171],'cal/(mol*K)','+|-',[1.6,1.9,1.9,1.9,1.9,1.8,1.4]), + H298 = (-47.686,'kcal/mol','+|-',0.9), + S298 = (82.43,'cal/(mol*K)','+|-',2.1), ), shortDesc = u"""""", longDesc = @@ -4739,27 +4856,28 @@ ) entry( - index = 180, + index = 181, label = "CH3CHOOCHO", molecule = """ -1 C 0 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 0 {1,S} {9,D} {10,S} -4 O 0 2 {1,S} {11,S} -5 H 0 0 {1,S} -6 H 0 0 {2,S} -7 H 0 0 {2,S} -8 H 0 0 {2,S} -9 O 0 2 {3,D} -10 H 0 0 {3,S} -11 O 1 2 {4,S} +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,D} {10,S} +4 O u0 p2 c0 {1,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 O u0 p2 c0 {3,D} +10 H u0 p0 c0 {3,S} +11 O u1 p2 c0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([25.578,30.377,34.459,37.764,42.677,46.156,51.402],'cal/(mol*K)'), - H298 = (-28.683,'kcal/mol'), - S298 = (86.84,'cal/(mol*K)'), + Cpdata = ([25.578,30.377,34.459,37.764,42.677,46.156,51.402],'cal/(mol*K)','+|-',[1.5,1.7,1.6,1.5,1.4,1.2,0.9]), + H298 = (-28.683,'kcal/mol','+|-',0.9), + S298 = (86.84,'cal/(mol*K)','+|-',2), ), shortDesc = u"""""", longDesc = @@ -4769,27 +4887,28 @@ ) entry( - index = 181, + index = 182, label = "OCHCH2CH2OO", molecule = """ -1 C 0 0 {2,S} {3,S} {5,S} {6,S} -2 C 0 0 {1,S} {4,S} {7,S} {8,S} -3 C 0 0 {1,S} {9,D} {10,S} -4 O 0 2 {2,S} {11,S} -5 H 0 0 {1,S} -6 H 0 0 {1,S} -7 H 0 0 {2,S} -8 H 0 0 {2,S} -9 O 0 2 {3,D} -10 H 0 0 {3,S} -11 O 1 2 {4,S} +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,D} {10,S} +4 O u0 p2 c0 {2,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 O u0 p2 c0 {3,D} +10 H u0 p0 c0 {3,S} +11 O u1 p2 c0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([27.204,31.13,34.486,37.418,42.17,45.728,51.188],'cal/(mol*K)'), - H298 = (-27.501,'kcal/mol'), - S298 = (88.332,'cal/(mol*K)'), + Cpdata = ([27.204,31.13,34.486,37.418,42.17,45.728,51.188],'cal/(mol*K)','+|-',[1,0.9,1,1.2,1.3,1.3,1]), + H298 = (-27.501,'kcal/mol','+|-',0.9), + S298 = (88.332,'cal/(mol*K)','+|-',2.4), ), shortDesc = u"""""", longDesc = @@ -4799,27 +4918,28 @@ ) entry( - index = 182, + index = 183, label = "CH3COCH2OO", molecule = """ -1 C 0 0 {3,S} {4,S} {5,S} {6,S} -2 C 0 0 {3,S} {7,S} {8,S} {9,S} -3 C 0 0 {1,S} {2,S} {10,D} -4 O 0 2 {1,S} {11,S} -5 H 0 0 {1,S} -6 H 0 0 {1,S} -7 H 0 0 {2,S} -8 H 0 0 {2,S} -9 H 0 0 {2,S} -10 O 0 2 {3,D} -11 O 1 2 {4,S} +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {10,D} +4 O u0 p2 c0 {1,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 O u0 p2 c0 {3,D} +11 O u1 p2 c0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([25.238,29.958,33.996,37.299,42.286,45.858,51.258],'cal/(mol*K)'), - H298 = (-31.999,'kcal/mol'), - S298 = (86.932,'cal/(mol*K)'), + Cpdata = ([25.238,29.958,33.996,37.299,42.286,45.858,51.258],'cal/(mol*K)','+|-',[1.3,1.6,1.6,1.6,1.5,1.3,1]), + H298 = (-31.999,'kcal/mol','+|-',0.9), + S298 = (86.932,'cal/(mol*K)','+|-',2), ), shortDesc = u"""""", longDesc = @@ -4829,27 +4949,28 @@ ) entry( - index = 183, + index = 184, label = "oxiranylmoo", molecule = """ -1 C 0 0 {2,S} {3,S} {4,S} {6,S} -2 C 0 0 {1,S} {4,S} {9,S} {10,S} -3 C 0 0 {1,S} {5,S} {7,S} {8,S} -4 O 0 2 {1,S} {2,S} -5 O 0 2 {3,S} {11,S} -6 H 0 0 {1,S} -7 H 0 0 {3,S} -8 H 0 0 {3,S} -9 H 0 0 {2,S} -10 H 0 0 {2,S} -11 O 1 2 {5,S} +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +4 O u0 p2 c0 {1,S} {2,S} +5 O u0 p2 c0 {3,S} {11,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 O u1 p2 c0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([23.625,28.595,33.065,36.764,42.289,46.16,51.895],'cal/(mol*K)'), - H298 = (-3.756,'kcal/mol'), - S298 = (85.336,'cal/(mol*K)'), + Cpdata = ([23.625,28.595,33.065,36.764,42.289,46.16,51.895],'cal/(mol*K)','+|-',[1.2,1.7,1.8,1.8,1.7,1.5,1.1]), + H298 = (-3.756,'kcal/mol','+|-',0.9), + S298 = (85.336,'cal/(mol*K)','+|-',1.8), ), shortDesc = u"""""", longDesc = @@ -4859,28 +4980,28 @@ ) entry( - index = 184, + index = 185, label = "CH3CHOOHCHO", molecule = """ -1 C 0 0 {2,S} {3,S} {4,S} {6,S} -2 C 0 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 0 {1,S} {10,D} {11,S} -4 O 0 2 {1,S} {5,S} -5 O 0 2 {4,S} {12,S} -6 H 0 0 {1,S} -7 H 0 0 {2,S} -8 H 0 0 {2,S} -9 H 0 0 {2,S} -10 O 0 2 {3,D} -11 H 0 0 {3,S} -12 H 0 0 {5,S} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,D} {11,S} +4 O u0 p2 c0 {1,S} {5,S} +5 O u0 p2 c0 {4,S} {12,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 O u0 p2 c0 {3,D} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([28.656,33.764,38.091,41.614,46.838,50.504,56.009],'cal/(mol*K)'), - H298 = (-64.046,'kcal/mol'), - S298 = (86.869,'cal/(mol*K)'), + Cpdata = ([28.656,33.764,38.091,41.614,46.838,50.504,56.009],'cal/(mol*K)','+|-',[1.6,1.7,1.7,1.6,1.4,1.2,0.9]), + H298 = (-64.046,'kcal/mol','+|-',0.9), + S298 = (86.869,'cal/(mol*K)','+|-',2.4), ), shortDesc = u"""""", longDesc = @@ -4890,28 +5011,28 @@ ) entry( - index = 185, + index = 186, label = "OCHCH2CH2OOH", molecule = """ -1 C 0 0 {2,S} {3,S} {6,S} {7,S} -2 C 0 0 {1,S} {4,S} {8,S} {9,S} -3 C 0 0 {1,S} {10,D} {11,S} -4 O 0 2 {2,S} {5,S} -5 O 0 2 {4,S} {12,S} -6 H 0 0 {1,S} -7 H 0 0 {1,S} -8 H 0 0 {2,S} -9 H 0 0 {2,S} -10 O 0 2 {3,D} -11 H 0 0 {3,S} -12 H 0 0 {5,S} +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,D} {11,S} +4 O u0 p2 c0 {2,S} {5,S} +5 O u0 p2 c0 {4,S} {12,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 O u0 p2 c0 {3,D} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([29.398,33.269,36.951,40.23,45.513,49.441,55.469],'cal/(mol*K)'), - H298 = (-61.721,'kcal/mol'), - S298 = (89.678,'cal/(mol*K)'), + Cpdata = ([29.398,33.269,36.951,40.23,45.513,49.441,55.469],'cal/(mol*K)','+|-',[0.7,1,1.3,1.4,1.5,1.4,1.1]), + H298 = (-61.721,'kcal/mol','+|-',0.9), + S298 = (89.678,'cal/(mol*K)','+|-',2.7), ), shortDesc = u"""""", longDesc = @@ -4921,28 +5042,28 @@ ) entry( - index = 186, + index = 187, label = "CH3COCH2OOH", molecule = """ -1 C 0 0 {3,S} {4,S} {6,S} {7,S} -2 C 0 0 {3,S} {8,S} {9,S} {10,S} -3 C 0 0 {1,S} {2,S} {11,D} -4 O 0 2 {1,S} {5,S} -5 O 0 2 {4,S} {12,S} -6 H 0 0 {1,S} -7 H 0 0 {1,S} -8 H 0 0 {2,S} -9 H 0 0 {2,S} -10 H 0 0 {2,S} -11 O 0 2 {3,D} -12 H 0 0 {5,S} +1 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {11,D} +4 O u0 p2 c0 {1,S} {5,S} +5 O u0 p2 c0 {4,S} {12,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 O u0 p2 c0 {3,D} +12 H u0 p0 c0 {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([28.339,33.752,38.208,41.764,46.966,50.605,56.094],'cal/(mol*K)'), - H298 = (-68.961,'kcal/mol'), - S298 = (85.834,'cal/(mol*K)'), + Cpdata = ([28.339,33.752,38.208,41.764,46.966,50.605,56.094],'cal/(mol*K)','+|-',[1.7,1.8,1.7,1.6,1.3,1.2,0.9]), + H298 = (-68.961,'kcal/mol','+|-',0.9), + S298 = (85.834,'cal/(mol*K)','+|-',2.4), ), shortDesc = u"""""", longDesc = @@ -4952,28 +5073,28 @@ ) entry( - index = 187, + index = 188, label = "cC2H3OCH2OOH", molecule = """ -1 C 0 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 0 {1,S} {4,S} {8,S} {9,S} -3 C 0 0 {1,S} {5,S} {10,S} {11,S} -4 O 0 2 {1,S} {2,S} -5 O 0 2 {3,S} {6,S} -6 O 0 2 {5,S} {12,S} -7 H 0 0 {1,S} -8 H 0 0 {2,S} -9 H 0 0 {2,S} -10 H 0 0 {3,S} -11 H 0 0 {3,S} -12 H 0 0 {6,S} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +4 O u0 p2 c0 {1,S} {2,S} +5 O u0 p2 c0 {3,S} {6,S} +6 O u0 p2 c0 {5,S} {12,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([28.904,34.868,39.572,43.175,48.19,51.591,56.799],'cal/(mol*K)'), - H298 = (-40.231,'kcal/mol'), - S298 = (82.285,'cal/(mol*K)'), + Cpdata = ([28.904,34.868,39.572,43.175,48.19,51.591,56.799],'cal/(mol*K)','+|-',[2,1.9,1.7,1.4,1.1,1,0.8]), + H298 = (-40.231,'kcal/mol','+|-',0.9), + S298 = (82.285,'cal/(mol*K)','+|-',2.7), ), shortDesc = u"""""", longDesc = @@ -4983,30 +5104,31 @@ ) entry( - index = 188, + index = 189, label = "HOOCH2CH2CH2OO", molecule = """ -1 C 0 0 {2,S} {3,S} {7,S} {8,S} -2 C 0 0 {1,S} {4,S} {9,S} {10,S} -3 C 0 0 {1,S} {5,S} {11,S} {12,S} -4 O 0 2 {2,S} {6,S} -5 O 0 2 {3,S} {13,S} -6 O 0 2 {4,S} {14,S} -7 H 0 0 {1,S} -8 H 0 0 {1,S} -9 H 0 0 {2,S} -10 H 0 0 {2,S} -11 H 0 0 {3,S} -12 H 0 0 {3,S} -13 O 1 2 {5,S} -14 H 0 0 {6,S} +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +4 O u0 p2 c0 {2,S} {6,S} +5 O u0 p2 c0 {3,S} {13,S} +6 O u0 p2 c0 {4,S} {14,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 O u1 p2 c0 {5,S} +14 H u0 p0 c0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([34.868,40.135,44.707,48.533,54.436,58.745,65.38],'cal/(mol*K)'), - H298 = (-28.14,'kcal/mol'), - S298 = (97.982,'cal/(mol*K)'), + Cpdata = ([34.868,40.135,44.707,48.533,54.436,58.745,65.38],'cal/(mol*K)','+|-',[1.2,1.4,1.5,1.5,1.5,1.5,1.1]), + H298 = (-28.14,'kcal/mol','+|-',0.9), + S298 = (97.982,'cal/(mol*K)','+|-',3.3), ), shortDesc = u"""""", longDesc = @@ -5016,30 +5138,31 @@ ) entry( - index = 189, + index = 190, label = "CH3CHOOCH2OOH", molecule = """ -1 C 0 0 {2,S} {3,S} {5,S} {7,S} -2 C 0 0 {1,S} {4,S} {8,S} {9,S} -3 C 0 0 {1,S} {10,S} {11,S} {12,S} -4 O 0 2 {2,S} {6,S} -5 O 0 2 {1,S} {13,S} -6 O 0 2 {4,S} {14,S} -7 H 0 0 {1,S} -8 H 0 0 {2,S} -9 H 0 0 {2,S} -10 H 0 0 {3,S} -11 H 0 0 {3,S} -12 H 0 0 {3,S} -13 O 1 2 {5,S} -14 H 0 0 {6,S} +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 O u0 p2 c0 {2,S} {6,S} +5 O u0 p2 c0 {1,S} {13,S} +6 O u0 p2 c0 {4,S} {14,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 O u1 p2 c0 {5,S} +14 H u0 p0 c0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([36.165,41.945,46.337,49.781,55.071,59.075,65.505],'cal/(mol*K)'), - H298 = (-31.242,'kcal/mol'), - S298 = (97.229,'cal/(mol*K)'), + Cpdata = ([36.165,41.945,46.337,49.781,55.071,59.075,65.505],'cal/(mol*K)','+|-',[1.7,1.4,1.2,1.1,1.2,1.3,1.1]), + H298 = (-31.242,'kcal/mol','+|-',0.9), + S298 = (97.229,'cal/(mol*K)','+|-',3.6), ), shortDesc = u"""""", longDesc = @@ -5049,30 +5172,31 @@ ) entry( - index = 190, + index = 191, label = "CH3CHOOHCH2OO", molecule = """ -1 C 0 0 {2,S} {3,S} {4,S} {7,S} -2 C 0 0 {1,S} {5,S} {8,S} {9,S} -3 C 0 0 {1,S} {10,S} {11,S} {12,S} -4 O 0 2 {1,S} {6,S} -5 O 0 2 {2,S} {13,S} -6 O 0 2 {4,S} {14,S} -7 H 0 0 {1,S} -8 H 0 0 {2,S} -9 H 0 0 {2,S} -10 H 0 0 {3,S} -11 H 0 0 {3,S} -12 H 0 0 {3,S} -13 O 1 2 {5,S} -14 H 0 0 {6,S} +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 O u0 p2 c0 {1,S} {6,S} +5 O u0 p2 c0 {2,S} {13,S} +6 O u0 p2 c0 {4,S} {14,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 O u1 p2 c0 {5,S} +14 H u0 p0 c0 {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([36.515,42.429,47.245,51.041,56.519,60.371,66.327],'cal/(mol*K)'), - H298 = (-31.149,'kcal/mol'), - S298 = (96.95,'cal/(mol*K)'), + Cpdata = ([36.515,42.429,47.245,51.041,56.519,60.371,66.327],'cal/(mol*K)','+|-',[1.7,1.7,1.6,1.4,1.2,1.1,0.9]), + H298 = (-31.149,'kcal/mol','+|-',0.9), + S298 = (96.95,'cal/(mol*K)','+|-',3.6), ), shortDesc = u"""""", longDesc = @@ -5082,30 +5206,31 @@ ) entry( - index = 191, + index = 192, label = "HOOCH2CHCH2OOH", molecule = """ -1 C 0 0 {3,S} {4,S} {8,S} {9,S} -2 C 0 0 {3,S} {5,S} {10,S} {11,S} -3 C 1 0 {1,S} {2,S} {12,S} -4 O 0 2 {1,S} {6,S} -5 O 0 2 {2,S} {7,S} -6 O 0 2 {4,S} {13,S} -7 O 0 2 {5,S} {14,S} -8 H 0 0 {1,S} -9 H 0 0 {1,S} -10 H 0 0 {2,S} -11 H 0 0 {2,S} -12 H 0 0 {3,S} -13 H 0 0 {6,S} -14 H 0 0 {7,S} +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {5,S} {10,S} {11,S} +3 C u1 p0 c0 {1,S} {2,S} {12,S} +4 O u0 p2 c0 {1,S} {6,S} +5 O u0 p2 c0 {2,S} {7,S} +6 O u0 p2 c0 {4,S} {13,S} +7 O u0 p2 c0 {5,S} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([38.231,48.369,54.363,57.483,60.489,62.478,66.333],'cal/(mol*K)'), - H298 = (-15.611,'kcal/mol'), - S298 = (95.309,'cal/(mol*K)'), + Cpdata = ([38.231,48.369,54.363,57.483,60.489,62.478,66.333],'cal/(mol*K)','+|-',[4.7,3.6,1.5,0.2,-0.5,-0.2,0.3]), + H298 = (-15.611,'kcal/mol','+|-',0.9), + S298 = (95.309,'cal/(mol*K)','+|-',3.9), ), shortDesc = u"""""", longDesc = @@ -5115,30 +5240,31 @@ ) entry( - index = 192, + index = 193, label = "CH2CHOOHCH2OOH", molecule = """ -1 C 0 0 {2,S} {3,S} {4,S} {8,S} -2 C 0 0 {1,S} {5,S} {9,S} {10,S} -3 C 1 0 {1,S} {11,S} {12,S} -4 O 0 2 {1,S} {7,S} -5 O 0 2 {2,S} {6,S} -6 O 0 2 {5,S} {13,S} -7 O 0 2 {4,S} {14,S} -8 H 0 0 {1,S} -9 H 0 0 {2,S} -10 H 0 0 {2,S} -11 H 0 0 {3,S} -12 H 0 0 {3,S} -13 H 0 0 {6,S} -14 H 0 0 {7,S} +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u1 p0 c0 {1,S} {11,S} {12,S} +4 O u0 p2 c0 {1,S} {7,S} +5 O u0 p2 c0 {2,S} {6,S} +6 O u0 p2 c0 {5,S} {13,S} +7 O u0 p2 c0 {4,S} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([35.627,41.461,46.23,49.999,55.508,59.397,65.337],'cal/(mol*K)'), - H298 = (-15.837,'kcal/mol'), - S298 = (103.475,'cal/(mol*K)'), + Cpdata = ([35.627,41.461,46.23,49.999,55.508,59.397,65.337],'cal/(mol*K)','+|-',[1.7,1.8,1.8,1.6,1.4,1.3,0.9]), + H298 = (-15.837,'kcal/mol','+|-',0.9), + S298 = (103.475,'cal/(mol*K)','+|-',3.1), ), shortDesc = u"""""", longDesc = @@ -5148,22 +5274,22 @@ ) entry( - index = 193, + index = 194, label = "HCCCCH", molecule = """ -1 C 0 0 {2,T} {5,S} -2 C 0 0 {1,T} {3,S} -3 C 0 0 {2,S} {4,T} -4 C 0 0 {3,T} {6,S} -5 H 0 0 {1,S} -6 H 0 0 {4,S} +1 C u0 p0 c0 {2,T} {5,S} +2 C u0 p0 c0 {1,T} {3,S} +3 C u0 p0 c0 {2,S} {4,T} +4 C u0 p0 c0 {3,T} {6,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([17.017,19.654,21.44,22.778,24.797,26.331,28.861],'cal/(mol*K)'), - H298 = (109.864,'kcal/mol'), - S298 = (58.912,'cal/(mol*K)'), + Cpdata = ([17.017,19.654,21.44,22.778,24.797,26.331,28.861],'cal/(mol*K)','+|-',[1,0.9,0.8,0.7,0.7,0.7,0.5]), + H298 = (109.864,'kcal/mol','+|-',0.4), + S298 = (58.912,'cal/(mol*K)','+|-',1.1), ), shortDesc = u"""""", longDesc = @@ -5173,23 +5299,24 @@ ) entry( - index = 194, + index = 195, label = "HCCCHCH", molecule = """ -1 C 0 0 {2,S} {3,D} {5,S} -2 C 0 0 {1,S} {4,T} -3 C 1 0 {1,D} {6,S} -4 C 0 0 {2,T} {7,S} -5 H 0 0 {1,S} -6 H 0 0 {3,S} -7 H 0 0 {4,S} +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,T} +3 C u1 p0 c0 {1,D} {6,S} +4 C u0 p0 c0 {2,T} {7,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([17.244,20.414,22.801,24.664,27.474,29.555,32.868],'cal/(mol*K)'), - H298 = (130.181,'kcal/mol'), - S298 = (67.346,'cal/(mol*K)'), + Cpdata = ([17.244,20.414,22.801,24.664,27.474,29.555,32.868],'cal/(mol*K)','+|-',[1.1,1.1,1,1,1,0.9,0.7]), + H298 = (130.181,'kcal/mol','+|-',0.9), + S298 = (67.346,'cal/(mol*K)','+|-',1.1), ), shortDesc = u"""""", longDesc = @@ -5199,23 +5326,24 @@ ) entry( - index = 195, + index = 196, label = "CH2CCCH", molecule = """ -1 C 0 0 {2,D} {5,S} {6,S} -2 C 1 0 {1,D} {3,S} -3 C 0 0 {2,S} {4,T} -4 C 0 0 {3,T} {7,S} -5 H 0 0 {1,S} -6 H 0 0 {1,S} -7 H 0 0 {4,S} +multiplicity 2 +1 C u0 p0 c0 {2,D} {5,S} {6,S} +2 C u1 p0 c0 {1,D} {3,S} +3 C u0 p0 c0 {2,S} {4,T} +4 C u0 p0 c0 {3,T} {7,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([18.68,21.245,23.288,24.972,27.641,29.676,32.946],'cal/(mol*K)'), - H298 = (118.749,'kcal/mol'), - S298 = (70.267,'cal/(mol*K)'), + Cpdata = ([18.68,21.245,23.288,24.972,27.641,29.676,32.946],'cal/(mol*K)','+|-',[0.9,0.9,0.9,0.9,0.9,0.9,0.7]), + H298 = (118.749,'kcal/mol','+|-',0.9), + S298 = (70.267,'cal/(mol*K)','+|-',1.2), ), shortDesc = u"""""", longDesc = @@ -5225,24 +5353,24 @@ ) entry( - index = 196, + index = 197, label = "CH2CHCCH", molecule = """ -1 C 0 0 {2,D} {3,S} {5,S} -2 C 0 0 {1,D} {6,S} {7,S} -3 C 0 0 {1,S} {4,T} -4 C 0 0 {3,T} {8,S} -5 H 0 0 {1,S} -6 H 0 0 {2,S} -7 H 0 0 {2,S} -8 H 0 0 {4,S} +1 C u0 p0 c0 {2,D} {3,S} {5,S} +2 C u0 p0 c0 {1,D} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {4,T} +4 C u0 p0 c0 {3,T} {8,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([17.179,20.88,23.885,26.319,30.057,32.835,37.245],'cal/(mol*K)'), - H298 = (69.023,'kcal/mol'), - S298 = (66.235,'cal/(mol*K)'), + Cpdata = ([17.179,20.88,23.885,26.319,30.057,32.835,37.245],'cal/(mol*K)','+|-',[1.2,1.3,1.3,1.3,1.3,1.2,0.9]), + H298 = (69.023,'kcal/mol','+|-',0.9), + S298 = (66.235,'cal/(mol*K)','+|-',1.1), ), shortDesc = u"""""", longDesc = @@ -5252,24 +5380,24 @@ ) entry( - index = 197, + index = 198, label = "butatriene123", molecule = """ -1 C 0 0 {3,D} {5,S} {6,S} -2 C 0 0 {4,D} {7,S} {8,S} -3 C 0 0 {1,D} {4,D} -4 C 0 0 {2,D} {3,D} -5 H 0 0 {1,S} -6 H 0 0 {1,S} -7 H 0 0 {2,S} -8 H 0 0 {2,S} +1 C u0 p0 c0 {3,D} {5,S} {6,S} +2 C u0 p0 c0 {4,D} {7,S} {8,S} +3 C u0 p0 c0 {1,D} {4,D} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([17.514,21.007,23.923,26.334,30.104,32.926,37.371],'cal/(mol*K)'), - H298 = (76.698,'kcal/mol'), - S298 = (65.154,'cal/(mol*K)'), + Cpdata = ([17.514,21.007,23.923,26.334,30.104,32.926,37.371],'cal/(mol*K)','+|-',[1.1,1.3,1.3,1.3,1.3,1.2,0.9]), + H298 = (76.698,'kcal/mol','+|-',0.9), + S298 = (65.154,'cal/(mol*K)','+|-',1.1), ), shortDesc = u"""""", longDesc = @@ -5279,25 +5407,26 @@ ) entry( - index = 198, + index = 199, label = "CH3CHCCH", molecule = """ -1 C 0 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 0 {1,S} {3,S} {8,S} -3 C 0 0 {2,S} {4,T} -4 C 0 0 {3,T} {9,S} -5 H 0 0 {1,S} -6 H 0 0 {1,S} -7 H 0 0 {1,S} -8 H 0 0 {2,S} -9 H 0 0 {4,S} +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u1 p0 c0 {1,S} {3,S} {8,S} +3 C u0 p0 c0 {2,S} {4,T} +4 C u0 p0 c0 {3,T} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([18.796,22.592,25.825,28.541,32.837,36.079,41.229],'cal/(mol*K)'), - H298 = (76.796,'kcal/mol'), - S298 = (71.892,'cal/(mol*K)'), + Cpdata = ([18.796,22.592,25.825,28.541,32.837,36.079,41.229],'cal/(mol*K)','+|-',[1.2,1.4,1.5,1.5,1.5,1.4,1.1]), + H298 = (76.796,'kcal/mol','+|-',0.9), + S298 = (71.892,'cal/(mol*K)','+|-',1.1), ), shortDesc = u"""""", longDesc = @@ -5307,25 +5436,26 @@ ) entry( - index = 199, + index = 200, label = "CH2CHCCH2", molecule = """ -1 C 0 0 {2,D} {4,S} {5,S} -2 C 0 0 {1,D} {6,S} {7,S} -3 C 0 0 {4,D} {8,S} {9,S} -4 C 1 0 {1,S} {3,D} -5 H 0 0 {1,S} -6 H 0 0 {2,S} -7 H 0 0 {2,S} -8 H 0 0 {3,S} -9 H 0 0 {3,S} +multiplicity 2 +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {6,S} {7,S} +3 C u0 p0 c0 {4,D} {8,S} {9,S} +4 C u1 p0 c0 {1,S} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([18.791,23.052,26.587,29.469,33.895,37.167,42.307],'cal/(mol*K)'), - H298 = (76.211,'kcal/mol'), - S298 = (69.58,'cal/(mol*K)'), + Cpdata = ([18.791,23.052,26.587,29.469,33.895,37.167,42.307],'cal/(mol*K)','+|-',[1.4,1.6,1.6,1.6,1.5,1.4,1.1]), + H298 = (76.211,'kcal/mol','+|-',0.9), + S298 = (69.58,'cal/(mol*K)','+|-',1.2), ), shortDesc = u"""""", longDesc = @@ -5335,25 +5465,26 @@ ) entry( - index = 200, + index = 201, label = "CH2CHCHCH", molecule = """ -1 C 0 0 {2,S} {3,D} {5,S} -2 C 0 0 {1,S} {4,D} {6,S} -3 C 0 0 {1,D} {7,S} {8,S} -4 C 1 0 {2,D} {9,S} -5 H 0 0 {1,S} -6 H 0 0 {2,S} -7 H 0 0 {3,S} -8 H 0 0 {3,S} -9 H 0 0 {4,S} +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 C u1 p0 c0 {2,D} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([18.727,23.697,27.655,30.652,34.828,37.701,42.137],'cal/(mol*K)'), - H298 = (86.372,'kcal/mol'), - S298 = (68.326,'cal/(mol*K)'), + Cpdata = ([18.727,23.697,27.655,30.652,34.828,37.701,42.137],'cal/(mol*K)','+|-',[1.8,1.9,1.7,1.5,1.2,1,0.8]), + H298 = (86.372,'kcal/mol','+|-',0.9), + S298 = (68.326,'cal/(mol*K)','+|-',1.3), ), shortDesc = u"""""", longDesc = @@ -5363,26 +5494,26 @@ ) entry( - index = 201, + index = 202, label = "butyne1", molecule = """ -1 C 0 0 {2,S} {3,S} {5,S} {6,S} -2 C 0 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 0 {1,S} {4,T} -4 C 0 0 {3,T} {10,S} -5 H 0 0 {1,S} -6 H 0 0 {1,S} -7 H 0 0 {2,S} -8 H 0 0 {2,S} -9 H 0 0 {2,S} -10 H 0 0 {4,S} +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,T} +4 C u0 p0 c0 {3,T} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([19.467,23.9,27.686,30.861,35.893,39.713,45.811],'cal/(mol*K)'), - H298 = (40.086,'kcal/mol'), - S298 = (69.18,'cal/(mol*K)'), + Cpdata = ([19.467,23.9,27.686,30.861,35.893,39.713,45.811],'cal/(mol*K)','+|-',[1.4,1.6,1.6,1.7,1.7,1.6,1.2]), + H298 = (40.086,'kcal/mol','+|-',0.8), + S298 = (69.18,'cal/(mol*K)','+|-',1.3), ), shortDesc = u"""""", longDesc = @@ -5392,26 +5523,26 @@ ) entry( - index = 202, + index = 203, label = "CH3CHCCH2", molecule = """ -1 C 0 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 0 {1,S} {4,D} {8,S} -3 C 0 0 {4,D} {9,S} {10,S} -4 C 0 0 {2,D} {3,D} -5 H 0 0 {1,S} -6 H 0 0 {1,S} -7 H 0 0 {1,S} -8 H 0 0 {2,S} -9 H 0 0 {3,S} -10 H 0 0 {3,S} +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {4,D} {9,S} {10,S} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([18.949,23.2,27.031,30.319,35.571,39.537,45.785],'cal/(mol*K)'), - H298 = (38.522,'kcal/mol'), - S298 = (69.709,'cal/(mol*K)'), + Cpdata = ([18.949,23.2,27.031,30.319,35.571,39.537,45.785],'cal/(mol*K)','+|-',[1.2,1.6,1.7,1.8,1.8,1.7,1.3]), + H298 = (38.522,'kcal/mol','+|-',0.9), + S298 = (69.709,'cal/(mol*K)','+|-',1.2), ), shortDesc = u"""""", longDesc = @@ -5421,26 +5552,26 @@ ) entry( - index = 203, + index = 204, label = "butadiene13", molecule = """ -1 C 0 0 {2,S} {3,D} {5,S} -2 C 0 0 {1,S} {4,D} {6,S} -3 C 0 0 {1,D} {7,S} {8,S} -4 C 0 0 {2,D} {9,S} {10,S} -5 H 0 0 {1,S} -6 H 0 0 {2,S} -7 H 0 0 {3,S} -8 H 0 0 {3,S} -9 H 0 0 {4,S} -10 H 0 0 {4,S} +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 C u0 p0 c0 {2,D} {9,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([18.482,23.965,28.661,32.35,37.557,41.123,46.59],'cal/(mol*K)'), - H298 = (26.497,'kcal/mol'), - S298 = (65.819,'cal/(mol*K)'), + Cpdata = ([18.482,23.965,28.661,32.35,37.557,41.123,46.59],'cal/(mol*K)','+|-',[1.9,2.3,2.2,1.9,1.5,1.3,1]), + H298 = (26.497,'kcal/mol','+|-',0.9), + S298 = (65.819,'cal/(mol*K)','+|-',1.3), ), shortDesc = u"""""", longDesc = @@ -5450,27 +5581,28 @@ ) entry( - index = 204, + index = 205, label = "m1_allyl", molecule = """ -1 C 0 0 {2,S} {5,S} {6,S} {7,S} -2 C 1 0 {1,S} {3,S} {8,S} -3 C 0 0 {2,S} {4,D} {9,S} -4 C 0 0 {3,D} {10,S} {11,S} -5 H 0 0 {1,S} -6 H 0 0 {1,S} -7 H 0 0 {1,S} -8 H 0 0 {2,S} -9 H 0 0 {3,S} -10 H 0 0 {4,S} -11 H 0 0 {4,S} +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u1 p0 c0 {1,S} {3,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([19.86,24.811,29.29,33.101,39.099,43.575,50.602],'cal/(mol*K)'), - H298 = (32.909,'kcal/mol'), - S298 = (71.99,'cal/(mol*K)'), + Cpdata = ([19.86,24.811,29.29,33.101,39.099,43.575,50.602],'cal/(mol*K)','+|-',[1.4,1.9,2,2.1,2,1.9,1.5]), + H298 = (32.909,'kcal/mol','+|-',0.9), + S298 = (71.99,'cal/(mol*K)','+|-',1.3), ), shortDesc = u"""""", longDesc = @@ -5480,27 +5612,28 @@ ) entry( - index = 205, + index = 206, label = "m2_allyl", molecule = """ -1 C 0 0 {2,S} {5,S} {6,S} {7,S} -2 C 0 0 {1,S} {3,S} {4,D} -3 C 1 0 {2,S} {8,S} {9,S} -4 C 0 0 {2,D} {10,S} {11,S} -5 H 0 0 {1,S} -6 H 0 0 {1,S} -7 H 0 0 {1,S} -8 H 0 0 {3,S} -9 H 0 0 {3,S} -10 H 0 0 {4,S} -11 H 0 0 {4,S} +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 C u1 p0 c0 {2,S} {8,S} {9,S} +4 C u0 p0 c0 {2,D} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([19.588,24.938,29.515,33.315,39.222,43.621,50.574],'cal/(mol*K)'), - H298 = (33.333,'kcal/mol'), - S298 = (70.246,'cal/(mol*K)'), + Cpdata = ([19.588,24.938,29.515,33.315,39.222,43.621,50.574],'cal/(mol*K)','+|-',[1.7,2,2.1,2.1,2,1.9,1.5]), + H298 = (33.333,'kcal/mol','+|-',0.9), + S298 = (70.246,'cal/(mol*K)','+|-',1.2), ), shortDesc = u"""""", longDesc = @@ -5510,27 +5643,28 @@ ) entry( - index = 206, + index = 207, label = "buten1yl1", molecule = """ -1 C 0 0 {2,S} {3,S} {5,S} {6,S} -2 C 0 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 0 {1,S} {4,D} {10,S} -4 C 1 0 {3,D} {11,S} -5 H 0 0 {1,S} -6 H 0 0 {1,S} -7 H 0 0 {2,S} -8 H 0 0 {2,S} -9 H 0 0 {2,S} -10 H 0 0 {3,S} -11 H 0 0 {4,S} +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,D} {10,S} +4 C u1 p0 c0 {3,D} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([20.575,25.356,29.574,33.154,38.837,43.129,49.921],'cal/(mol*K)'), - H298 = (59.278,'kcal/mol'), - S298 = (74.497,'cal/(mol*K)'), + Cpdata = ([20.575,25.356,29.574,33.154,38.837,43.129,49.921],'cal/(mol*K)','+|-',[1.4,1.7,1.8,1.8,1.8,1.8,1.4]), + H298 = (59.278,'kcal/mol','+|-',0.9), + S298 = (74.497,'cal/(mol*K)','+|-',1.5), ), shortDesc = u"""""", longDesc = @@ -5540,27 +5674,28 @@ ) entry( - index = 207, + index = 208, label = "buten3yl1", molecule = """ -1 C 0 0 {2,S} {3,S} {5,S} {6,S} -2 C 0 0 {1,S} {4,D} {7,S} -3 C 1 0 {1,S} {8,S} {9,S} -4 C 0 0 {2,D} {10,S} {11,S} -5 H 0 0 {1,S} -6 H 0 0 {1,S} -7 H 0 0 {2,S} -8 H 0 0 {3,S} -9 H 0 0 {3,S} -10 H 0 0 {4,S} -11 H 0 0 {4,S} +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,D} {7,S} +3 C u1 p0 c0 {1,S} {8,S} {9,S} +4 C u0 p0 c0 {2,D} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([20.739,25.338,29.497,33.052,38.708,42.987,49.792],'cal/(mol*K)'), - H298 = (49.793,'kcal/mol'), - S298 = (75.467,'cal/(mol*K)'), + Cpdata = ([20.739,25.338,29.497,33.052,38.708,42.987,49.792],'cal/(mol*K)','+|-',[1.2,1.6,1.8,1.9,1.9,1.8,1.4]), + H298 = (49.793,'kcal/mol','+|-',0.9), + S298 = (75.467,'cal/(mol*K)','+|-',1.4), ), shortDesc = u"""""", longDesc = @@ -5570,27 +5705,28 @@ ) entry( - index = 208, + index = 209, label = "buten22yl", molecule = """ -1 C 0 0 {3,S} {5,S} {6,S} {7,S} -2 C 0 0 {4,S} {8,S} {9,S} {10,S} -3 C 0 0 {1,S} {4,D} {11,S} -4 C 1 0 {2,S} {3,D} -5 H 0 0 {1,S} -6 H 0 0 {1,S} -7 H 0 0 {1,S} -8 H 0 0 {2,S} -9 H 0 0 {2,S} -10 H 0 0 {2,S} -11 H 0 0 {3,S} +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {4,D} {11,S} +4 C u1 p0 c0 {2,S} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([20.309,24.46,28.515,32.141,38.08,42.605,49.702],'cal/(mol*K)'), - H298 = (53.827,'kcal/mol'), - S298 = (74.383,'cal/(mol*K)'), + Cpdata = ([20.309,24.46,28.515,32.141,38.08,42.605,49.702],'cal/(mol*K)','+|-',[1,1.5,1.8,1.9,2,1.9,1.5]), + H298 = (53.827,'kcal/mol','+|-',0.9), + S298 = (74.383,'cal/(mol*K)','+|-',1.4), ), shortDesc = u"""""", longDesc = @@ -5600,28 +5736,28 @@ ) entry( - index = 209, + index = 210, label = "butene1", molecule = """ -1 C 0 0 {2,S} {3,S} {5,S} {6,S} -2 C 0 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 0 {1,S} {4,D} {10,S} -4 C 0 0 {3,D} {11,S} {12,S} -5 H 0 0 {1,S} -6 H 0 0 {1,S} -7 H 0 0 {2,S} -8 H 0 0 {2,S} -9 H 0 0 {2,S} -10 H 0 0 {3,S} -11 H 0 0 {4,S} -12 H 0 0 {4,S} +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,D} {10,S} +4 C u0 p0 c0 {3,D} {11,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([20.824,26.078,30.855,34.962,41.526,46.493,54.356],'cal/(mol*K)'), - H298 = (-0.014,'kcal/mol'), - S298 = (73.182,'cal/(mol*K)'), + Cpdata = ([20.824,26.078,30.855,34.962,41.526,46.493,54.356],'cal/(mol*K)','+|-',[1.5,1.9,2,2.1,2.1,2,1.6]), + H298 = (-0.014,'kcal/mol','+|-',0.1), + S298 = (73.182,'cal/(mol*K)','+|-',1.5), ), shortDesc = u"""""", longDesc = @@ -5631,28 +5767,28 @@ ) entry( - index = 211, + index = 212, label = "butene2t", molecule = """ -1 C 0 0 {3,S} {5,S} {6,S} {7,S} -2 C 0 0 {4,S} {8,S} {9,S} {10,S} -3 C 0 0 {1,S} {4,D} {11,S} -4 C 0 0 {2,S} {3,D} {12,S} -5 H 0 0 {1,S} -6 H 0 0 {1,S} -7 H 0 0 {1,S} -8 H 0 0 {2,S} -9 H 0 0 {2,S} -10 H 0 0 {2,S} -11 H 0 0 {3,S} -12 H 0 0 {4,S} +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {4,D} {11,S} +4 C u0 p0 c0 {2,S} {3,D} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([21.142,25.958,30.537,34.592,41.204,46.25,54.235],'cal/(mol*K)'), - H298 = (-2.738,'kcal/mol'), - S298 = (70.677,'cal/(mol*K)'), + Cpdata = ([21.142,25.958,30.537,34.592,41.204,46.25,54.235],'cal/(mol*K)','+|-',[1.3,1.7,2,2.1,2.2,2.1,1.6]), + H298 = (-2.738,'kcal/mol','+|-',0.2), + S298 = (70.677,'cal/(mol*K)','+|-',1.5), ), shortDesc = u"""""", longDesc = @@ -5662,28 +5798,28 @@ ) entry( - index = 212, + index = 213, label = "isobutene", molecule = """ -1 C 0 0 {3,S} {5,S} {6,S} {7,S} -2 C 0 0 {3,S} {8,S} {9,S} {10,S} -3 C 0 0 {1,S} {2,S} {4,D} -4 C 0 0 {3,D} {11,S} {12,S} -5 H 0 0 {1,S} -6 H 0 0 {1,S} -7 H 0 0 {1,S} -8 H 0 0 {2,S} -9 H 0 0 {2,S} -10 H 0 0 {2,S} -11 H 0 0 {4,S} -12 H 0 0 {4,S} +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {11,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([21.121,26.147,30.767,34.802,41.347,46.344,54.274],'cal/(mol*K)'), - H298 = (-4.119,'kcal/mol'), - S298 = (70.164,'cal/(mol*K)'), + Cpdata = ([21.121,26.147,30.767,34.802,41.347,46.344,54.274],'cal/(mol*K)','+|-',[1.4,1.8,2,2.1,2.2,2.1,1.6]), + H298 = (-4.119,'kcal/mol','+|-',0.2), + S298 = (70.164,'cal/(mol*K)','+|-',1.5), ), shortDesc = u"""""", longDesc = @@ -5693,29 +5829,30 @@ ) entry( - index = 213, + index = 214, label = "butyl_1", molecule = """ -1 C 0 0 {2,S} {3,S} {5,S} {6,S} -2 C 0 0 {1,S} {4,S} {7,S} {8,S} -3 C 0 0 {1,S} {9,S} {10,S} {11,S} -4 C 1 0 {2,S} {12,S} {13,S} -5 H 0 0 {1,S} -6 H 0 0 {1,S} -7 H 0 0 {2,S} -8 H 0 0 {2,S} -9 H 0 0 {3,S} -10 H 0 0 {3,S} -11 H 0 0 {3,S} -12 H 0 0 {4,S} -13 H 0 0 {4,S} +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u1 p0 c0 {2,S} {12,S} {13,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([23.005,28.544,33.594,37.935,44.885,50.167,58.559],'cal/(mol*K)'), - H298 = (19.318,'kcal/mol'), - S298 = (78.54,'cal/(mol*K)'), + Cpdata = ([23.005,28.544,33.594,37.935,44.885,50.167,58.559],'cal/(mol*K)','+|-',[1.6,2,2.2,2.2,2.2,2.2,1.7]), + H298 = (19.318,'kcal/mol','+|-',0.9), + S298 = (78.54,'cal/(mol*K)','+|-',1.7), ), shortDesc = u"""""", longDesc = @@ -5725,29 +5862,30 @@ ) entry( - index = 214, + index = 215, label = "butyl_2", molecule = """ -1 C 0 0 {2,S} {4,S} {5,S} {6,S} -2 C 0 0 {1,S} {7,S} {8,S} {9,S} -3 C 0 0 {4,S} {10,S} {11,S} {12,S} -4 C 1 0 {1,S} {3,S} {13,S} -5 H 0 0 {1,S} -6 H 0 0 {1,S} -7 H 0 0 {2,S} -8 H 0 0 {2,S} -9 H 0 0 {2,S} -10 H 0 0 {3,S} -11 H 0 0 {3,S} -12 H 0 0 {3,S} -13 H 0 0 {4,S} +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +4 C u1 p0 c0 {1,S} {3,S} {13,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([21.878,27.229,32.315,36.787,44.042,49.565,58.276],'cal/(mol*K)'), - H298 = (16.616,'kcal/mol'), - S298 = (79.048,'cal/(mol*K)'), + Cpdata = ([21.878,27.229,32.315,36.787,44.042,49.565,58.276],'cal/(mol*K)','+|-',[1.5,2,2.3,2.4,2.4,2.3,1.8]), + H298 = (16.616,'kcal/mol','+|-',0.9), + S298 = (79.048,'cal/(mol*K)','+|-',1.5), ), shortDesc = u"""""", longDesc = @@ -5757,29 +5895,30 @@ ) entry( - index = 215, + index = 216, label = "ibutyl", molecule = """ -1 C 0 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 0 {1,S} {9,S} {10,S} {11,S} -4 C 1 0 {1,S} {12,S} {13,S} -5 H 0 0 {1,S} -6 H 0 0 {2,S} -7 H 0 0 {2,S} -8 H 0 0 {2,S} -9 H 0 0 {3,S} -10 H 0 0 {3,S} -11 H 0 0 {3,S} -12 H 0 0 {4,S} -13 H 0 0 {4,S} +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u1 p0 c0 {1,S} {12,S} {13,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([23.139,28.925,34.009,38.302,45.116,50.296,58.581],'cal/(mol*K)'), - H298 = (17.766,'kcal/mol'), - S298 = (76.44,'cal/(mol*K)'), + Cpdata = ([23.139,28.925,34.009,38.302,45.116,50.296,58.581],'cal/(mol*K)','+|-',[1.8,2.1,2.2,2.2,2.2,2.1,1.7]), + H298 = (17.766,'kcal/mol','+|-',0.9), + S298 = (76.44,'cal/(mol*K)','+|-',1.6), ), shortDesc = u"""""", longDesc = @@ -5789,29 +5928,30 @@ ) entry( - index = 216, + index = 217, label = "tbutyl", molecule = """ -1 C 0 0 {4,S} {5,S} {6,S} {7,S} -2 C 0 0 {4,S} {8,S} {9,S} {10,S} -3 C 0 0 {4,S} {11,S} {12,S} {13,S} -4 C 1 0 {1,S} {2,S} {3,S} -5 H 0 0 {1,S} -6 H 0 0 {1,S} -7 H 0 0 {1,S} -8 H 0 0 {2,S} -9 H 0 0 {2,S} -10 H 0 0 {2,S} -11 H 0 0 {3,S} -12 H 0 0 {3,S} -13 H 0 0 {3,S} +multiplicity 2 +1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 C u1 p0 c0 {1,S} {2,S} {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([21.711,26.638,31.617,36.121,43.546,49.221,58.128],'cal/(mol*K)'), - H298 = (12.98,'kcal/mol'), - S298 = (76.215,'cal/(mol*K)'), + Cpdata = ([21.711,26.638,31.617,36.121,43.546,49.221,58.128],'cal/(mol*K)','+|-',[1.1,1.9,2.3,2.4,2.5,2.4,1.8]), + H298 = (12.98,'kcal/mol','+|-',0.9), + S298 = (76.215,'cal/(mol*K)','+|-',1.4), ), shortDesc = u"""""", longDesc = @@ -5821,30 +5961,30 @@ ) entry( - index = 217, + index = 218, label = "nbutane", molecule = """ -1 C 0 0 {2,S} {3,S} {5,S} {6,S} -2 C 0 0 {1,S} {4,S} {7,S} {8,S} -3 C 0 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 0 {2,S} {12,S} {13,S} {14,S} -5 H 0 0 {1,S} -6 H 0 0 {1,S} -7 H 0 0 {2,S} -8 H 0 0 {2,S} -9 H 0 0 {3,S} -10 H 0 0 {3,S} -11 H 0 0 {3,S} -12 H 0 0 {4,S} -13 H 0 0 {4,S} -14 H 0 0 {4,S} +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([23.971,29.745,35.176,39.946,47.715,53.665,63.113],'cal/(mol*K)'), - H298 = (-30.036,'kcal/mol'), - S298 = (73.694,'cal/(mol*K)'), + Cpdata = ([23.971,29.745,35.176,39.946,47.715,53.665,63.113],'cal/(mol*K)','+|-',[1.5,2,2.2,2.3,2.4,2.4,1.9]), + H298 = (-30.036,'kcal/mol','+|-',0.1), + S298 = (73.694,'cal/(mol*K)','+|-',2), ), shortDesc = u"""""", longDesc = @@ -5854,30 +5994,30 @@ ) entry( - index = 218, + index = 219, label = "ibutane", molecule = """ -1 C 0 0 {2,S} {3,S} {4,S} {5,S} -2 C 0 0 {1,S} {6,S} {7,S} {8,S} -3 C 0 0 {1,S} {9,S} {10,S} {11,S} -4 C 0 0 {1,S} {12,S} {13,S} {14,S} -5 H 0 0 {1,S} -6 H 0 0 {2,S} -7 H 0 0 {2,S} -8 H 0 0 {2,S} -9 H 0 0 {3,S} -10 H 0 0 {3,S} -11 H 0 0 {3,S} -12 H 0 0 {4,S} -13 H 0 0 {4,S} -14 H 0 0 {4,S} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([23.899,30.207,35.819,40.565,48.083,53.802,63.009],'cal/(mol*K)'), - H298 = (-32.025,'kcal/mol'), - S298 = (71.156,'cal/(mol*K)'), + Cpdata = ([23.899,30.207,35.819,40.565,48.083,53.802,63.009],'cal/(mol*K)','+|-',[2,2.3,2.3,2.3,2.3,2.3,1.8]), + H298 = (-32.025,'kcal/mol','+|-',0.4), + S298 = (71.156,'cal/(mol*K)','+|-',1.9), ), shortDesc = u"""""", longDesc = From 724fa073fd330e08e4dbab09aa30685ba7083f72 Mon Sep 17 00:00:00 2001 From: Nick Vandewiele Date: Thu, 21 Aug 2014 10:32:15 -0400 Subject: [PATCH 2/2] change 0.0 to 0.05 to avoid potential problems with identical zero. --- input/thermo/libraries/DFT_QCI_thermo.py | 20 ++++++++++---------- 1 file changed, 10 insertions(+), 10 deletions(-) diff --git a/input/thermo/libraries/DFT_QCI_thermo.py b/input/thermo/libraries/DFT_QCI_thermo.py index ba795037e4..700d5671fe 100644 --- a/input/thermo/libraries/DFT_QCI_thermo.py +++ b/input/thermo/libraries/DFT_QCI_thermo.py @@ -16,8 +16,8 @@ """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([6.948,6.948,6.949,6.954,6.995,7.095,7.493],'cal/(mol*K)','+|-',[0,0,0,0,0,0.1,0.1]), - H298 = (0,'kcal/mol'), + Cpdata = ([6.948,6.948,6.949,6.954,6.995,7.095,7.493],'cal/(mol*K)','+|-',[0.05,0.05,0.05,0.05,0.05,0.1,0.1]), + H298 = (0,'kcal/mol','+|-',0.05), S298 = (31.095,'cal/(mol*K)','+|-',0.1), ), shortDesc = u"""""", @@ -38,7 +38,7 @@ """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([6.948,6.956,6.99,7.06,7.285,7.55,8.079],'cal/(mol*K)','+|-',[0,0,0,0.1,0.1,0.1,0.1]), + Cpdata = ([6.948,6.956,6.99,7.06,7.285,7.55,8.079],'cal/(mol*K)','+|-',[0.05,0.05,0.05,0.1,0.1,0.1,0.1]), H298 = (142.315,'kcal/mol','+|-',0.2), S298 = (43.643,'cal/(mol*K)','+|-',0.1), ), @@ -154,7 +154,7 @@ """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([6.948,6.948,6.953,6.971,7.066,7.234,7.723],'cal/(mol*K)','+|-',[0,0,0,0,0.1,0.1,0.1]), + Cpdata = ([6.948,6.948,6.953,6.971,7.066,7.234,7.723],'cal/(mol*K)','+|-',[0.05,0.05,0.05,0.05,0.1,0.1,0.1]), H298 = (8.911,'kcal/mol','+|-',0.1), S298 = (43.903,'cal/(mol*K)','+|-',0.1), ), @@ -176,7 +176,7 @@ """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([7.998,8.16,8.392,8.649,9.189,9.749,11.025],'cal/(mol*K)','+|-',[0,0.1,0.1,0.2,0.2,0.3,0.3]), + Cpdata = ([7.998,8.16,8.392,8.649,9.189,9.749,11.025],'cal/(mol*K)','+|-',[0.05,0.1,0.1,0.2,0.2,0.3,0.3]), H298 = (-58.023,'kcal/mol','+|-',0.2), S298 = (45.035,'cal/(mol*K)','+|-',0.2), ), @@ -197,7 +197,7 @@ """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([6.954,6.995,7.094,7.24,7.575,7.872,8.342],'cal/(mol*K)','+|-',[0,0,0.1,0.1,0.1,0.1,0.1]), + Cpdata = ([6.954,6.995,7.094,7.24,7.575,7.872,8.342],'cal/(mol*K)','+|-',[0.05,0.05,0.1,0.1,0.1,0.1,0.1]), H298 = (-26.323,'kcal/mol','+|-',0.1), S298 = (47.136,'cal/(mol*K)','+|-',0.1), ), @@ -388,8 +388,8 @@ """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([7,7.151,7.369,7.596,7.977,8.239,8.58],'cal/(mol*K)','+|-',[0,0.1,0.1,0.1,0.1,0.1,0.1]), - H298 = (0,'kcal/mol'), + Cpdata = ([7,7.151,7.369,7.596,7.977,8.239,8.58],'cal/(mol*K)','+|-',[0.05,0.1,0.1,0.1,0.1,0.1,0.1]), + H298 = (0,'kcal/mol','+|-',0.05), S298 = (48.924,'cal/(mol*K)','+|-',0.1), ), shortDesc = u"""""", @@ -782,7 +782,7 @@ """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([6.99,7.126,7.332,7.553,7.934,8.203,8.559],'cal/(mol*K)','+|-',[0,0.1,0.1,0.1,0.1,0.1,0.1]), + Cpdata = ([6.99,7.126,7.332,7.553,7.934,8.203,8.559],'cal/(mol*K)','+|-',[0.05,0.1,0.1,0.1,0.1,0.1,0.1]), H298 = (199.39,'kcal/mol','+|-',0.9), S298 = (47.814,'cal/(mol*K)','+|-',0.1), ), @@ -2574,7 +2574,7 @@ """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([21.044,25.439,28.985,31.674,35.203,37.276,39.598],'cal/(mol*K)','+|-',[1.6,1.9,1.8,1.5,1,0.6,0]), + Cpdata = ([21.044,25.439,28.985,31.674,35.203,37.276,39.598],'cal/(mol*K)','+|-',[1.6,1.9,1.8,1.5,1,0.6,0.05]), H298 = (-35.219,'kcal/mol','+|-',0.9), S298 = (73.727,'cal/(mol*K)','+|-',1.6), ),