From 82a771dc9d401a803068b63063692eb4fe81d32a Mon Sep 17 00:00:00 2001 From: Nathan Yee Date: Thu, 1 Jun 2017 15:11:23 -0400 Subject: [PATCH 01/33] Fix bug that didn't properly check all resonances structures when creating training reactions --- ...rtKineticsLibraryToTrainingReactions.ipynb | 31 ++++++++++--------- 1 file changed, 16 insertions(+), 15 deletions(-) diff --git a/scripts/convertKineticsLibraryToTrainingReactions.ipynb b/scripts/convertKineticsLibraryToTrainingReactions.ipynb index 5e1dfffbf7..da89c87280 100644 --- a/scripts/convertKineticsLibraryToTrainingReactions.ipynb +++ b/scripts/convertKineticsLibraryToTrainingReactions.ipynb @@ -36,6 +36,7 @@ "from rmgpy.rmg.model import Species\n", "from rmgpy import settings\n", "from IPython.display import display, HTML, Image\n", + "import itertools\n", "from base64 import b64encode\n", "if compareKinetics:\n", " import numpy as np\n", @@ -104,21 +105,21 @@ " lib_rxn.kinetics.comment = entry.label # Assign the entry's label to the comment\n", " # Let's make RMG try to generate this reaction from the families!\n", " fam_rxn_list = []\n", - " rxt_mol_mutation_num = 1\n", - " pdt_mol_mutation_num = 1\n", - " for reactant in lib_rxn.reactants:\n", - " rxt_mol_mutation_num *= len(reactant.molecule)\n", - "\n", - " for product in lib_rxn.products:\n", - " pdt_mol_mutation_num *= len(product.molecule)\n", - "\n", - " for mutation_i in range(rxt_mol_mutation_num):\n", - " rxts_mol = [spc.molecule[mutation_i%(len(spc.molecule))] for spc in lib_rxn.reactants]\n", - " pdts_mol = [spc.molecule[0] for spc in lib_rxn.products]\n", + " \n", + " #get list of all possible resonance structures of reactant molecules\n", + " if len(lib_rxn.reactants) > 1:\n", + " rxt_resonances = [rxt.molecule for rxt in lib_rxn.reactants]\n", + " rxts_cross = list(itertools.product(*rxt_resonances))\n", + " rxts_cross = [list(cross) for cross in rxts_cross]\n", + " else:\n", + " rxts_cross = [[mol] for mol in lib_rxn.reactants[0].molecule] #should have only one reactant\n", + " \n", + " #use families to try find reactions\n", + " for rxts_mol in rxts_cross:\n", + " pdts_mol = [spc.molecule[0] for spc in lib_rxn.products] #do we also need to cross through products.mol\n", " fam_rxn_list.extend(database.kinetics.generateReactionsFromFamilies(\n", " reactants=rxts_mol, products=pdts_mol))\n", "\n", - "\n", " if len(fam_rxn_list) == 1:\n", " fam_rxn = fam_rxn_list[0]\n", "\n", @@ -321,7 +322,7 @@ " \n", " html += ['']\n", " \n", - " display(HTML(''.join(html)))\n" + " display(HTML(''.join(html)))" ] }, { @@ -537,7 +538,7 @@ "language_info": { "codemirror_mode": { "name": "ipython", - "version": 2 + "version": 2.0 }, "file_extension": ".py", "mimetype": "text/x-python", @@ -549,4 +550,4 @@ }, "nbformat": 4, "nbformat_minor": 0 -} +} \ No newline at end of file From 2be89b1ffc41f409e2ea2cfd9f47fbef921ba6e1 Mon Sep 17 00:00:00 2001 From: zjburas Date: Thu, 5 Jan 2017 16:31:50 -0500 Subject: [PATCH 02/33] Removed singlet carbenes from globally forbidden structures because propargyl recombination involves singlet carbene intermediates --- input/forbiddenStructures.py | 60 ++++++++++++++++++------------------ 1 file changed, 30 insertions(+), 30 deletions(-) diff --git a/input/forbiddenStructures.py b/input/forbiddenStructures.py index aa3de5c70f..9e9085555a 100644 --- a/input/forbiddenStructures.py +++ b/input/forbiddenStructures.py @@ -156,59 +156,59 @@ entry( label = "Carbene_D_triplet", - group = + group = """ 1 C u2 p0 {2,D} 2 C u0 {1,D} """, shortDesc = u"""""", - longDesc = + longDesc = u""" restricts C2O, see RMG-Py issue #514 """, ) -entry( - label = "Carbene_D_singlet", - group = -""" -1 C u0 p1 {2,D} -2 C u0 {1,D} -""", - shortDesc = u"""""", - longDesc = -u""" -restricts H2CC, see RMG-Py issue #514 -""", -) +# entry( +# label = "Carbene_D_singlet", +# group = +# """ +# 1 C u0 p1 {2,D} +# 2 C u0 {1,D} +# """, +# shortDesc = u"""""", +# longDesc = +# u""" +# +# """, +# ) entry( label = "Carbene_S_triplet", - group = + group = """ 1 C u2 p0 {2,S} 2 R!H u0 {1,S} """, shortDesc = u"""""", - longDesc = + longDesc = u""" """, ) -entry( - label = "Carbene_S_singlet", - group = -""" -1 C u0 p1 {2,S} -2 R!H u0 {1,S} -""", - shortDesc = u"""""", - longDesc = -u""" -restricts HCOH, see RMG-Py issue #514 -""", -) +# entry( +# label = "Carbene_S_singlet", +# group = +# """ +# 1 C u0 p1 {2,S} +# 2 R!H u0 {1,S} +# """, +# shortDesc = u"""""", +# longDesc = +# u""" +# +# """, +# ) entry( label = "O3", From 09a310d1541c9005f00e25996432164794d0b74b Mon Sep 17 00:00:00 2001 From: zjburas Date: Sun, 8 Jan 2017 23:24:23 -0500 Subject: [PATCH 03/33] Added GAV entries for singlet carbenes 9 new thermo groups fitted to calculations in DFT_QCI library (7 groups) and in 2003 Miller and Klippenstein paper on propargyl recombination (2 groups) --- input/thermo/groups/group.py | 312 +++++++++++++++++++++++++++++++++++ 1 file changed, 312 insertions(+) diff --git a/input/thermo/groups/group.py b/input/thermo/groups/group.py index eb4ba8f783..496c67b6fc 100644 --- a/input/thermo/groups/group.py +++ b/input/thermo/groups/group.py @@ -44546,10 +44546,322 @@ """, ) +entry( + index = 1919, + label = "CJ2_singlet", + group = +""" +1 * C u0 p1 +""", + thermo = u'CsJ2_singlet-CsH', + shortDesc = u"""Branch for singlet carbenes""", + longDesc = +u""" + +""", +) + +entry( + index = 1920, + label = "CsJ2_singlet-HH", + group = +""" +1 * Cs u0 p1 {2,S} {3,S} +2 H u0 {1,S} +3 H u0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([8.069, 8.313, 8.631, 8.994, 9.768, 10.497, 11.825],'cal/(mol*K)'), + H298 = (102.462,'kcal/mol'), + S298 = (45.144,'cal/(mol*K)'), + ), + shortDesc = u"""Fitted to DFT_QCI_thermo library""", + longDesc = +u""" +Fitted to RQCISD(T)/cc-PV(infinity)(Q)Z calculations of: + +Goldsmith, C. F.; Magoon, G. R.; Green, W. H., Database of Small Molecule Thermochemistry for Combustion. +J. Phys. Chem. A 2012, 116, 9033-9057. +""", +) + + +entry( + index = 1921, + label = "CsJ2_singlet-OsH", + group = +""" +1 * Cs u0 p1 {2,S} {3,S} +2 Os u0 {1,S} +3 H u0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([4.075, 5.312, 6.211, 6.926, 8.355, 9.557, 10.212],'cal/(mol*K)'), + H298 = (65.592,'kcal/mol'), + S298 = (23.749,'cal/(mol*K)'), + ), + shortDesc = u"""Fitted to DFT_QCI_thermo library""", + longDesc = +u""" +Fitted to RQCISD(T)/cc-PV(infinity)(Q)Z calculations of: + +Goldsmith, C. F.; Magoon, G. R.; Green, W. H., Database of Small Molecule Thermochemistry for Combustion. +J. Phys. Chem. A 2012, 116, 9033-9057. +""", +) + +entry( + index = 1922, + label = "CdJ2_singlet-(Cdd-Od)", + group = +""" +1 Cdd u0 {2,D} {3,D} +2 * Cd u0 p1 {1,D} +3 Od u0 {1,D} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([10.135, 11.201, 11.749, 12.051, 12.813, 13.581, 14.122],'cal/(mol*K)'), + H298 = (110.367,'kcal/mol'), + S298 = (53.61,'cal/(mol*K)'), + ), + shortDesc = u"""Fitted to DFT_QCI_thermo library""", + longDesc = +u""" +Fitted to RQCISD(T)/cc-PV(infinity)(Q)Z calculations of: + +Goldsmith, C. F.; Magoon, G. R.; Green, W. H., Database of Small Molecule Thermochemistry for Combustion. +J. Phys. Chem. A 2012, 116, 9033-9057. +""", +) + +entry( + index = 1923, + label = "CsJ2_singlet-CH", + group = +""" +1 C u0 {2,S} +2 * Cs u0 p1 {1,S} {3,S} +3 H u0 {2,S} +""", + thermo = u'CsJ2_singlet-CsH', + shortDesc = u"""Branch for singlet carbenes single-bonded to one carbon and one hydrogen""", + longDesc = +u""" + +""", +) + +entry( + index = 1924, + label = "CsJ2_singlet-CsH", + group = +""" +1 Cs u0 {2,S} +2 * Cs u0 p1 {1,S} {3,S} +3 H u0 {2,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([5.255, 5.932, 6.136, 6.192, 6.77, 7.73, 8.134],'cal/(mol*K)'), + H298 = (97.669,'kcal/mol'), + S298 = (29.684,'cal/(mol*K)'), + ), + shortDesc = u"""Fitted to DFT_QCI_thermo library""", + longDesc = +u""" +Fitted to RQCISD(T)/cc-PV(infinity)(Q)Z calculations of: + +Goldsmith, C. F.; Magoon, G. R.; Green, W. H., Database of Small Molecule Thermochemistry for Combustion. +J. Phys. Chem. A 2012, 116, 9033-9057. +""", +) + +entry( + index = 1925, + label = "CsJ2_singlet-CtH", + group = +""" +1 Ct u0 {2,S} +2 * Cs u0 p1 {1,S} {3,S} +3 H u0 {2,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([5.675, 6.472, 6.776, 6.9, 7.469, 8.156, 7.58],'cal/(mol*K)'), + H298 = (88.247,'kcal/mol'), + S298 = (28.407,'cal/(mol*K)'), + ), + shortDesc = u"""Fitted to DFT_QCI_thermo library""", + longDesc = +u""" +Fitted to RQCISD(T)/cc-PV(infinity)(Q)Z calculations of: + +Goldsmith, C. F.; Magoon, G. R.; Green, W. H., Database of Small Molecule Thermochemistry for Combustion. +J. Phys. Chem. A 2012, 116, 9033-9057. +""", +) + +entry( + index = 1926, + label = "CdJ2_singlet-Cd", + group = +""" +1 C u0 {2,D} +2 * Cd u0 p1 {1,D} +""", + thermo = u'CdJ2_singlet-Cds', + shortDesc = u"""Branch for singlet carbenes double-bonded to one carbon""", + longDesc = +u""" + +""", +) + +entry( + index = 1927, + label = "CdJ2_singlet-Cds", + group = +""" +1 Cd u0 {2,D} +2 * Cd u0 p1 {1,D} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([5.372, 5.272, 4.916, 4.506, 4.219, 4.263, 3.97],'cal/(mol*K)'), + H298 = (92.157,'kcal/mol'), + S298 = (26.864,'cal/(mol*K)'), + ), + shortDesc = u"""Fitted to DFT_QCI_thermo library""", + longDesc = +u""" +Fitted to RQCISD(T)/cc-PV(infinity)(Q)Z calculations of: + +Goldsmith, C. F.; Magoon, G. R.; Green, W. H., Database of Small Molecule Thermochemistry for Combustion. +J. Phys. Chem. A 2012, 116, 9033-9057. +""", +) + +entry( + index = 1928, + label = "CdJ2_singlet-(Cdd-Cds)", + group = +""" +1 Cdd u0 {2,D} {3,D) +2 * Cd u0 p1 {1,D} +3 C u0 {1,D} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([3.406, 3.333, 3.175, 3.019, 3.156, 3.468, 3.593],'cal/(mol*K)'), + H298 = (91.676,'kcal/mol'), + S298 = (26.434,'cal/(mol*K)'), + ), + shortDesc = u"""Fitted to DFT_QCI_thermo library""", + longDesc = +u""" +Fitted to RQCISD(T)/cc-PV(infinity)(Q)Z calculations of: + +Goldsmith, C. F.; Magoon, G. R.; Green, W. H., Database of Small Molecule Thermochemistry for Combustion. +J. Phys. Chem. A 2012, 116, 9033-9057. +""", +) + +entry( + index = 1929, + label = "CsJ2_singlet-(Cds-Cds-Cds-C)C", + group = +""" +1 C u0 {2,D} +2 Cd u0 {1,D} {6,S} +3 C u0 {4,S} +4 * Cs u0 p1 {3,S} {5,S} +5 Cd u0 {6,D} {4,S} +6 Cd u0 {2,S} {5,D} +""", + thermo = u'CsJ2_singlet-(Cds-Cds-Cds-Cds)Cs_6_ring', + shortDesc = u"""Branch for singlet carbenes delocalized over two conjugated carbon double bonds""", + longDesc = +u""" + +""", +) + +entry( + index = 1930, + label = "CsJ2_singlet-(Cds-Cds-Cds-Cds)Cs_5_ring", + group = +""" +1 Cd u0 {2,D} +2 Cd u0 {1,D} {6,S} {3,S} +3 Cs u0 {4,S} {2,S} +4 * Cs u0 p1 {3,S} {5,S} +5 Cd u0 {6,D} {4,S} +6 Cd u0 {2,S} {5,D} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([4.025, 5.12, 5.268, 4.917, 4.799, 5.731, 5.087],'cal/(mol*K)'), + H298 = (82.041,'kcal/mol'), + S298 = (10.325,'cal/(mol*K)'), + ), + shortDesc=u"""Fitted to DFT_QCI_thermo library""", + longDesc= + u""" + Fitted to RQCISD(T)/cc-PV(infinity)(Q)Z calculations of: + + Goldsmith, C. F.; Magoon, G. R.; Green, W. H., Database of Small Molecule Thermochemistry for Combustion. + J. Phys. Chem. A 2012, 116, 9033-9057. + """, +) + +entry( + index = 1931, + label = "CsJ2_singlet-(Cds-Cds-Cds-Cds)Cs_6_ring", + group = +""" +1 Cd u0 {2,D} {3,S} +2 Cd u0 {1,D} {6,S} +3 Cs u0 {4,S} {1,S} +4 * Cs u0 p1 {3,S} {5,S} +5 Cd u0 {6,D} {4,S} +6 Cd u0 {2,S} {5,D} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([4.322, 5.406, 5.554, 5.182, 5.008, 5.927, 5.232],'cal/(mol*K)'), + H298 = (80.263,'kcal/mol'), + S298 = (12.963,'cal/(mol*K)'), + ), + shortDesc=u"""Fitted to DFT_QCI_thermo library""", + longDesc= + u""" + Fitted to RQCISD(T)/cc-PV(infinity)(Q)Z calculations of: + + Goldsmith, C. F.; Magoon, G. R.; Green, W. H., Database of Small Molecule Thermochemistry for Combustion. + J. Phys. Chem. A 2012, 116, 9033-9057. + """, +) + tree( """ L1: R L2: C + L3: CJ2_singlet + L4: CsJ2_singlet-HH + L4: CsJ2_singlet-OsH + L4: CdJ2_singlet-(Cdd-Od) + L4: CsJ2_singlet-CH + L5: CsJ2_singlet-CsH + L5: CsJ2_singlet-CtH + L4: CdJ2_singlet-Cd + L5: CdJ2_singlet-Cds + L5: CdJ2_singlet-(Cdd-Cds) + L4: CsJ2_singlet-(Cds-Cds-Cds-C)C + L5: CsJ2_singlet-(Cds-Cds-Cds-Cds)Cs_5_ring + L5: CsJ2_singlet-(Cds-Cds-Cds-Cds)Cs_6_ring L3: Cbf L4: Cbf-CbCbCbf L4: Cbf-CbCbfCbf From 93cdb0df8d029c23e83a3996fe8e3b91cdc39531 Mon Sep 17 00:00:00 2001 From: zjburas Date: Thu, 19 Jan 2017 23:03:15 -0500 Subject: [PATCH 04/33] Removed all singlet carbene HBI groups except for CH2, which is used for several non-carbene HBI groups --- input/thermo/groups/radical.py | 205 +++------------------------------ 1 file changed, 13 insertions(+), 192 deletions(-) diff --git a/input/thermo/groups/radical.py b/input/thermo/groups/radical.py index 79f726c38b..0ca029991c 100644 --- a/input/thermo/groups/radical.py +++ b/input/thermo/groups/radical.py @@ -7921,11 +7921,18 @@ 1 * Cd u2 {2,D} 2 C u0 {1,D} """, - thermo = u'CCdJ2_singlet', + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([0, 0, 0, 0, 0, 0, 0], 'cal/(mol*K)'), + H298=(190.7, 'kcal/mol'), + S298=(0, 'cal/(mol*K)'), + ), shortDesc = u"""""", longDesc = u""" Is this pointing toward the singlet a good idea? -nyee +Data above is from CCdJ2_singlet. Placeholder until DFT_QCI_thermo calculations +can be used to fit this group """, ) @@ -8101,37 +8108,7 @@ entry( index = 3000, label = "RJ2_singlet", - group = "OR{CJ2_singlet, Oa_singlet, SiJ2_singlet, SJ2_singlet, CO}", - thermo = u'CJ2_singlet', - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 3001, - label = "CJ2_singlet", - group = -""" -1 * C u0 p1 -""", - thermo = u'CH2_singlet', - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 3006, - label = "CsJ2_singlet", - group = -""" -1 * Cs u0 p1 -""", + group = "OR{CH2_singlet, Oa_singlet, SiJ2_singlet, SJ2_singlet, CO, CdJ2-Sd_singlet}", thermo = u'CH2_singlet', shortDesc = u"""""", longDesc = @@ -8162,152 +8139,6 @@ """, ) -entry( - index = 3006, - label = "CsJ2_P_singlet", - group = -""" -1 * Cs u0 p1 {2,S} {3,S} -2 C u0 {1,S} -3 H u0 {1,S} -""", - thermo = u'CsCsJ2_singlet', - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 3007, - label = "CsCsJ2_singlet", - group = -""" -1 * Cs u0 p1 {2,S} {3,S} -2 Cs u0 {1,S} -3 H u0 {1,S} -""", - thermo = u'CCJ2_singlet', - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 116, - label = "CCJ2_singlet", - group = -""" -1 * Cs u0 p1 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {2,S} -5 H u0 {2,S} -6 H u0 {2,S} -""", - thermo = u'CCJ2_t', - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 119, - label = "PhCH_singlet", - group = -""" -1 * Cs u0 p1 {2,S} {3,S} -2 Cb u0 {1,S} -3 H u0 {1,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (205.8,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""BDE from NGUYEN et al.""", - longDesc = -u""" - -""", -) - -entry( - index = 122, - label = "AllylJ2_singlet", - group = -""" -1 * Cs u0 p1 {2,S} {3,S} -2 Cd u0 {1,S} -3 H u0 {1,S} -""", - thermo = u'AllylJ2_triplet', - shortDesc = u"""""", - longDesc = -u""" -This is pointing towards the triplet, which is probably not that similar -nyee -""", -) - -entry( - index = 3005, - label = "CsJ2_S_singlet", - group = -""" -1 * Cs u0 p1 {2,S} {3,S} -2 C u0 {1,S} -3 C u0 {1,S} -""", - thermo = u'CH2_singlet', - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 3008, - label = "CdJ2_singlet", - group = -""" -1 * [Cd,CO] u0 p1 -""", - thermo = u'CCdJ2_singlet', - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 127, - label = "CCdJ2_singlet", - group = -""" -1 * Cd u0 p1 {2,D} -2 C u0 {1,D} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (190.7,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""BDE from ERWIN et al.""", - longDesc = -u""" - -""", -) - entry( index = 128, label = "CO", @@ -8377,7 +8208,7 @@ """ 1 * Si u0 p1 """, - thermo = u'CJ2_singlet', + thermo = u'CH2_singlet', shortDesc = u"""""", longDesc = u""" @@ -8797,19 +8628,9 @@ L3: SiJ2_triplet L3: SJ2_triplet L2: RJ2_singlet - L3: CJ2_singlet - L4: CsJ2_singlet - L5: CH2_singlet - L5: CsJ2_P_singlet - L6: CsCsJ2_singlet - L7: CCJ2_singlet - L6: PhCH_singlet - L6: AllylJ2_singlet - L5: CsJ2_S_singlet - L4: CdJ2_singlet - L5: CCdJ2_singlet - L4: CO - L4: CdJ2-Sd_singlet + L3: CH2_singlet + L3: CO + L3: CdJ2-Sd_singlet L3: Oa_singlet L3: SiJ2_singlet L3: SJ2_singlet From ea4a0501dc2920f50bac4286cc65ee0867fe4dff Mon Sep 17 00:00:00 2001 From: zjburas Date: Fri, 20 Jan 2017 22:11:57 -0500 Subject: [PATCH 05/33] Added 3 new HBI corrections for triplet carbenes using DFT_QCI_thermo library calculations --- input/thermo/groups/radical.py | 91 ++++++++++++++++++++++++++++++---- 1 file changed, 82 insertions(+), 9 deletions(-) diff --git a/input/thermo/groups/radical.py b/input/thermo/groups/radical.py index 0ca029991c..26c0331123 100644 --- a/input/thermo/groups/radical.py +++ b/input/thermo/groups/radical.py @@ -7898,6 +7898,32 @@ """, ) +entry( + index = 137, + label = "OsCsJ2H_triplet", + group = +""" +1 * Cs u2 {2,S} {3,S} +2 H u0 {1,S} +3 O u0 p2 {1,S} {4,S} +4 H u0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([-0.444, -1.111, -1.988, -2.889, -4.529, -5.915, -8.422], 'cal/(mol*K)'), + H298=(205.773, 'kcal/mol'), + S298=(-2.011, 'cal/(mol*K)'), + ), + shortDesc = u"""Fittted to DFT_QCI_thermo library""", + longDesc = +u""" +Fitted to RQCISD(T)/cc-PV(infinity)(Q)Z calculations of: + +Goldsmith, C. F.; Magoon, G. R.; Green, W. H., Database of Small Molecule Thermochemistry for Combustion. +J. Phys. Chem. A 2012, 116, 9033-9057. +""", +) + entry( index = 124, label = "CdJ2_triplet", @@ -7921,21 +7947,65 @@ 1 * Cd u2 {2,D} 2 C u0 {1,D} """, - thermo=ThermoData( - Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), - Cpdata=([0, 0, 0, 0, 0, 0, 0], 'cal/(mol*K)'), - H298=(190.7, 'kcal/mol'), - S298=(0, 'cal/(mol*K)'), - ), + thermo=u'CdCdJ2_triplet', shortDesc = u"""""", longDesc = u""" -Is this pointing toward the singlet a good idea? -nyee -Data above is from CCdJ2_singlet. Placeholder until DFT_QCI_thermo calculations -can be used to fit this group + """, ) +entry( + index = 138, + label = "CdCdJ2_triplet", + group = +""" +1 * Cd u2 {2,D} +2 Cd u0 {1,D} {3,S} {4,S} +3 H u0 {2,S} +4 H u0 {2,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([-0.904, -2.152, -3.433, -4.583, -6.214, -7.197, -9.27], 'cal/(mol*K)'), + H298=(237.632, 'kcal/mol'), + S298=(1.79, 'cal/(mol*K)'), + ), + shortDesc=u"""Fittted to DFT_QCI_thermo library""", + longDesc= + u""" + Fitted to RQCISD(T)/cc-PV(infinity)(Q)Z calculations of: + + Goldsmith, C. F.; Magoon, G. R.; Green, W. H., Database of Small Molecule Thermochemistry for Combustion. + J. Phys. Chem. A 2012, 116, 9033-9057. + """, +) + +entry( + index = 139, + label = "(CO)CdJ2_triplet", + group = +""" +1 * Cd u2 {2,D} +2 Cdd u0 {1,D} {3,D} +3 O u0 p2 {2,D} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([-1.763, -2.732, -3.654, -4.473, -5.712, -6.563, -8.315], 'cal/(mol*K)'), + H298=(206.595, 'kcal/mol'), + S298=(-1.634, 'cal/(mol*K)'), + ), + shortDesc=u"""Fittted to DFT_QCI_thermo library""", + longDesc= + u""" + Fitted to RQCISD(T)/cc-PV(infinity)(Q)Z calculations of: + + Goldsmith, C. F.; Magoon, G. R.; Green, W. H., Database of Small Molecule Thermochemistry for Combustion. + J. Phys. Chem. A 2012, 116, 9033-9057. + """, +) + entry( index = 262, label = "CdJ2-Sd_triplet", @@ -8608,6 +8678,7 @@ L5: SJ-Ss-Ss L2: RJ2_triplet L3: CJ2_triplet + L4: OsCsJ2H_triplet L4: CsJ2_triplet L5: CH2_triplet L5: CsJ2_P_triplet @@ -8618,6 +8689,8 @@ L5: CsJ2_S_triplet L4: CdJ2_triplet L5: CCdJ2_triplet + L6: CdCdJ2_triplet + L6: (CO)CdJ2_triplet L4: CdJ2-Sd_triplet L3: NJ2_triplet L4: N3sJ2 From e6e8b87eadc96837f21b235866e438821fb731cb Mon Sep 17 00:00:00 2001 From: zjburas Date: Sat, 21 Jan 2017 20:36:07 -0500 Subject: [PATCH 06/33] Added new polycyclic thermo correction s2_3_5_diene_0_2 (and parent diene node) that was fit to Intermediate B of 2003 Miller Propargyl Recombination PES --- input/thermo/groups/polycyclic.py | 42 +++++++++++++++++++++++++++++++ 1 file changed, 42 insertions(+) diff --git a/input/thermo/groups/polycyclic.py b/input/thermo/groups/polycyclic.py index 268c9af8b3..27dc5c3472 100644 --- a/input/thermo/groups/polycyclic.py +++ b/input/thermo/groups/polycyclic.py @@ -2491,6 +2491,46 @@ """, ) +entry( + index = 65, + label = "s2_3_5_diene", + group = "OR{s2_3_5_diene_0_2}", + thermo = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 65, + label = "s2_3_5_diene_0_2", + group= + """ + 1 * R!H u0 {2,S} {3,S} {5,S} + 2 R!H u0 {1,S} {3,S} {4,D} + 3 R!H u0 {1,S} {2,S} + 4 R!H u0 {2,D} {6,S} + 5 R!H u0 {1,S} {6,D} + 6 R!H u0 {4,S} {5,D} + """, + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([-6.479, -6.013, -5.833, -6.146, -5.718, -3.93, -3.679], 'cal/(mol*K)'), + H298=(70.241, 'kcal/mol'), + S298=(69.007, 'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +Fitted to RQCISD(T)/cc-PV(infinity)(Q)Z calculations for "Intermediate B" of: + +Miller, J. A.; Klippenstein, S. J., The Recombination of Propargyl Radicals and Other Reactions on a C6H6 Potential. +J. Phys. Chem. A 2003, 107, 7783-7799. +""", +) + entry( index = 0, label = "s2_3_6", @@ -8598,6 +8638,8 @@ L4: s2_3_5_ene_1 L4: s2_3_5_ene_side L3: s2_3_5_ane + L3: s2_3_5_diene + L4: s2_3_5_diene_0_2 L2: s2_3_6 L3: s2_3_6_ane L3: s2_3_6_ene From c90e12ac7359b65b301ffd767fd0d53d773b6138 Mon Sep 17 00:00:00 2001 From: zjburas Date: Tue, 24 Jan 2017 16:41:09 -0500 Subject: [PATCH 07/33] Added s2_4_4_diene_1_m polycyclic thermo correction Fitted to M06 calculations. Previous GAV estimate for enthalpy of formation for this species was ~70 kcal/mol too low, causing RMG to greatly overestimate the prevalence of such species Also updated s2_3_5_diene_0_2 ring() correction based on new calculations. --- input/thermo/groups/polycyclic.py | 45 ++++++++++++++++++++++++++++--- 1 file changed, 42 insertions(+), 3 deletions(-) diff --git a/input/thermo/groups/polycyclic.py b/input/thermo/groups/polycyclic.py index 27dc5c3472..c297b36aa8 100644 --- a/input/thermo/groups/polycyclic.py +++ b/input/thermo/groups/polycyclic.py @@ -2517,9 +2517,9 @@ """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), - Cpdata=([-6.479, -6.013, -5.833, -6.146, -5.718, -3.93, -3.679], 'cal/(mol*K)'), - H298=(70.241, 'kcal/mol'), - S298=(69.007, 'cal/(mol*K)'), + Cpdata=([-7.289, -6.524, -6.162, -6.421, -5.93, -4.094, -3.76], 'cal/(mol*K)'), + H298=(68.847, 'kcal/mol'), + S298=(65.182, 'cal/(mol*K)'), ), shortDesc = u"""""", longDesc = @@ -8517,6 +8517,43 @@ """, ) +entry( + index = 0, + label = "s2_4_4_diene", + group = "OR{s2_4_4_diene_1_m}", + thermo = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 75, + label = "s2_4_4_diene_1_m", + group = +""" +1 R!H u0 {2,D} {4,S} {6,S} +2 R!H u0 {1,D} {3,S} {5,S} +3 * R!H u0 {2,S} {4,S} +4 R!H u0 {1,S} {3,S} +5 R!H u0 {2,S} {6,D} +6 R!H u0 {1,S} {5,D} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-5.911294694, -6.76788695, -7.426491396, -7.70704517, -6.76857218, -4.65110325, -4.246702677],'cal/(mol*K)'), + H298 = (134.9052041,'kcal/mol'), + S298 = (69.47292352,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +Fitted to M06 calculations +""", +) + tree( """ L1: PolycyclicRing @@ -8659,6 +8696,8 @@ L3: s2_4_4_ene L4: s2_4_4_ene_1 L4: s2_4_4_ene_m + L3: s2_4_4_diene + L4: s2_4_4_diene_1_m L2: s2_4_5 L3: s2_4_5_ane L3: s2_4_5_ene From da708bcd25b4a1922dfc8737064b65f70160441f Mon Sep 17 00:00:00 2001 From: zjburas Date: Mon, 9 Jan 2017 14:26:56 -0500 Subject: [PATCH 08/33] Created High-P kinetic library for propargyl recombination using 2003 Miller Calculations --- .../dictionary.txt | 182 ++++++++++++++++++ .../reactions.py | 153 +++++++++++++++ 2 files changed, 335 insertions(+) create mode 100644 input/kinetics/libraries/2003_Miller_Propargyl_Recomb_High_P/dictionary.txt create mode 100644 input/kinetics/libraries/2003_Miller_Propargyl_Recomb_High_P/reactions.py diff --git a/input/kinetics/libraries/2003_Miller_Propargyl_Recomb_High_P/dictionary.txt b/input/kinetics/libraries/2003_Miller_Propargyl_Recomb_High_P/dictionary.txt new file mode 100644 index 0000000000..053972ba80 --- /dev/null +++ b/input/kinetics/libraries/2003_Miller_Propargyl_Recomb_High_P/dictionary.txt @@ -0,0 +1,182 @@ +A +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {5,D} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {6,S} {10,S} +5 C u0 p0 c0 {2,D} {11,S} {12,S} +6 C u0 p1 c0 {1,S} {4,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 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +IX +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} {11,S} +4 C u0 p0 c0 {3,S} {5,D} {10,S} +5 C u0 p0 c0 {4,D} {6,S} {12,S} +6 C u0 p1 c0 {1,S} {5,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 {4,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} + +B +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {5,D} +4 C u0 p0 c0 {1,S} {6,D} {10,S} +5 C u0 p0 c0 {3,D} {6,S} {12,S} +6 C u0 p0 c0 {4,D} {5,S} {11,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 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {5,S} + +I +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,T} +4 C u0 p0 c0 {2,S} {6,T} +5 C u0 p0 c0 {3,T} {11,S} +6 C u0 p0 c0 {4,T} {12,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 {5,S} +12 H u0 p0 c0 {6,S} + +VI +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,D} {7,S} +3 C u0 p0 c0 {1,D} {10,S} {11,S} +4 C u0 p0 c0 {2,D} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {6,T} +6 C u0 p0 c0 {5,T} {12,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {6,S} + +VII +1 C u0 p0 c0 {2,B} {6,B} {7,S} +2 C u0 p0 c0 {1,B} {3,B} {8,S} +3 C u0 p0 c0 {2,B} {4,B} {9,S} +4 C u0 p0 c0 {3,B} {5,B} {10,S} +5 C u0 p0 c0 {4,B} {6,B} {11,S} +6 C u0 p0 c0 {1,B} {5,B} {12,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 {5,S} +12 H u0 p0 c0 {6,S} + +IV +1 C u0 p0 c0 {2,S} {3,S} {6,D} +2 C u0 p0 c0 {1,S} {4,D} {7,S} +3 C u0 p0 c0 {1,S} {5,D} {10,S} +4 C u0 p0 c0 {2,D} {5,S} {8,S} +5 C u0 p0 c0 {3,D} {4,S} {9,S} +6 C u0 p0 c0 {1,D} {11,S} {12,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} + +II +1 C u0 p0 c0 {2,S} {5,D} {7,S} +2 C u0 p0 c0 {1,S} {6,D} {8,S} +3 C u0 p0 c0 {5,D} {9,S} {10,S} +4 C u0 p0 c0 {6,D} {11,S} {12,S} +5 C u0 p0 c0 {1,D} {3,D} +6 C u0 p0 c0 {2,D} {4,D} +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 {4,S} +12 H u0 p0 c0 {4,S} + +XI +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,D} {9,S} +3 C u0 p0 c0 {1,S} {5,D} {10,S} +4 C u0 p0 c0 {2,D} {6,S} {11,S} +5 C u0 p0 c0 {3,D} {6,S} {12,S} +6 C u0 p1 c0 {4,S} {5,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 {4,S} +12 H u0 p0 c0 {5,S} + +VIII +1 C u0 p0 c0 {2,S} {3,D} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {1,D} {5,S} {9,S} +4 C u0 p0 c0 {2,D} {10,S} {11,S} +5 C u0 p0 c0 {3,S} {6,T} +6 C u0 p0 c0 {5,T} {12,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} +12 H u0 p0 c0 {6,S} + +V +1 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,D} {9,S} +3 C u0 p0 c0 {4,D} {10,S} {11,S} +4 C u0 p0 c0 {2,D} {3,D} +5 C u0 p0 c0 {1,S} {6,T} +6 C u0 p0 c0 {5,T} {12,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 {3,S} +12 H u0 p0 c0 {6,S} + +X +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,D} {9,S} +3 C u0 p0 c0 {1,S} {6,D} {10,S} +4 C u0 p0 c0 {2,D} {5,S} {11,S} +5 C u0 p0 c0 {4,S} {6,D} {12,S} +6 C u0 p0 c0 {3,D} {5,D} +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 {4,S} +12 H u0 p0 c0 {5,S} + +III +1 C u0 p0 c0 {2,S} {4,S} {5,D} +2 C u0 p0 c0 {1,S} {3,S} {6,D} +3 C u0 p0 c0 {2,S} {4,D} {7,S} +4 C u0 p0 c0 {1,S} {3,D} {8,S} +5 C u0 p0 c0 {1,D} {9,S} {10,S} +6 C u0 p0 c0 {2,D} {11,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} + diff --git a/input/kinetics/libraries/2003_Miller_Propargyl_Recomb_High_P/reactions.py b/input/kinetics/libraries/2003_Miller_Propargyl_Recomb_High_P/reactions.py new file mode 100644 index 0000000000..96ac23e970 --- /dev/null +++ b/input/kinetics/libraries/2003_Miller_Propargyl_Recomb_High_P/reactions.py @@ -0,0 +1,153 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "2003_Miller_Propargyl_Recomb_High_P" +shortDesc = u"Propargyl Radical Recombination to form Fulvene and Benzene" +longDesc = u""" +TST rates calculated from QM calculations of: +Miller, J. A.; Klippenstein, S. J., The Recombination of Propargyl Radicals and Other Reactions on a C6H6 Potential. +J. Phys. Chem. A 2003, 107, 7783-7799. +""" +entry( + index = 1, + label = "I <=> II", + degeneracy = 1, + kinetics = Arrhenius(A=(1.873e+11, 's^-1'), n=0.278, Ea=(35.198, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 2, + label = "II <=> III", + degeneracy = 1, + kinetics = Arrhenius(A=(2.606e+11, 's^-1'), n=0.285, Ea=(29.433, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 3, + label = "II <=> A", + degeneracy = 1, + kinetics = Arrhenius(A=(6.056e+11, 's^-1'), n=0.183, Ea=(38.65, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 4, + label = "A <=> IV", + degeneracy = 1, + kinetics = Arrhenius(A=(8.067e+10, 's^-1'), n=0.649, Ea=(8.03, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 5, + label = "II <=> VIII", + degeneracy = 1, + kinetics = Arrhenius(A=(1.086e+09, 's^-1'), n=1.038, Ea=(39.326, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 6, + label = "IV <=> VI", + degeneracy = 1, + kinetics = Arrhenius(A=(2.676e+10, 's^-1'), n=1.256, Ea=(85.885, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 7, + label = "B <=> IX", + degeneracy = 1, + kinetics = Arrhenius(A=(1.45e+12, 's^-1'), n=0.194, Ea=(32.274, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 8, + label = "V <=> VI", + degeneracy = 1, + kinetics = Arrhenius(A=(1.55e+11, 's^-1'), n=-0.049, Ea=(30.306, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 9, + label = "IX <=> VII", + degeneracy = 1, + kinetics = Arrhenius(A=(1.454e+12, 's^-1'), n=0.178, Ea=(0.205, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 10, + label = "VIII <=> IX", + degeneracy = 1, + kinetics = Arrhenius(A=(2.994e+12, 's^-1'), n=0.197, Ea=(51.841, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 11, + label = "VIII <=> X", + degeneracy = 1, + kinetics = Arrhenius(A=(3.587e+11, 's^-1'), n=0.108, Ea=(37.209, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 12, + label = "X <=> IX", + degeneracy = 1, + kinetics = Arrhenius(A=(1.865e+11, 's^-1'), n=0.577, Ea=(29.169, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 13, + label = "X <=> XI", + degeneracy = 1, + kinetics = Arrhenius(A=(5.392e+10, 's^-1'), n=0.782, Ea=(34.256, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + From dd6daba57996a113a4eaa3550a6aaf5671c06e61 Mon Sep 17 00:00:00 2001 From: zjburas Date: Sun, 15 Jan 2017 20:14:03 -0500 Subject: [PATCH 09/33] Added CBS-QB3 calculated kinetics for reaction IV=B to High-P library based on 2003 Miller and Klippenstein PES --- .../reactions.py | 20 ++++++++++++++++++- 1 file changed, 19 insertions(+), 1 deletion(-) diff --git a/input/kinetics/libraries/2003_Miller_Propargyl_Recomb_High_P/reactions.py b/input/kinetics/libraries/2003_Miller_Propargyl_Recomb_High_P/reactions.py index 96ac23e970..af482ec5e4 100644 --- a/input/kinetics/libraries/2003_Miller_Propargyl_Recomb_High_P/reactions.py +++ b/input/kinetics/libraries/2003_Miller_Propargyl_Recomb_High_P/reactions.py @@ -144,10 +144,28 @@ index = 13, label = "X <=> XI", degeneracy = 1, - kinetics = Arrhenius(A=(5.392e+10, 's^-1'), n=0.782, Ea=(34.256, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(3.355e+12, 's^-1'), n=0.294, Ea=(35.954, 'kcal/mol'), T0=(1, 'K')), longDesc = u""" Originally from reaction library: Unclassified """, ) +entry( + index = 14, + label = "IV <=> B", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.012e+13, 's^-1'), + n = 0.1, + Ea = (41.203, 'kcal/mol'), + T0 = (1, 'K'), + comment = 'CBS-QB3 calculated', + ), + longDesc = +u""" +Originally from reaction library: Unclassified +CBS-QB3 calculated +""", +) + From 1decbf2907a3c53d9dbe6afed6635734ca4ef3be Mon Sep 17 00:00:00 2001 From: zjburas Date: Wed, 9 Aug 2017 23:27:40 -0400 Subject: [PATCH 10/33] Created new reaction family: Singlet_Carbene_Disproportionation Converts a singlet carbene to a close-shelled molecule through a concerted 1,2-H-shift + 1,2-bond formation --- .../NIST/dictionary.txt | 0 .../NIST/reactions.py | 8 + .../groups.py | 367 ++++++++++++++++++ .../rules.py | 8 + .../training/dictionary.txt | 0 .../training/reactions.py | 10 + input/kinetics/families/recommended.py | 3 +- 7 files changed, 395 insertions(+), 1 deletion(-) create mode 100644 input/kinetics/families/Singlet_Carbene_Disproportionation/NIST/dictionary.txt create mode 100644 input/kinetics/families/Singlet_Carbene_Disproportionation/NIST/reactions.py create mode 100644 input/kinetics/families/Singlet_Carbene_Disproportionation/groups.py create mode 100644 input/kinetics/families/Singlet_Carbene_Disproportionation/rules.py create mode 100644 input/kinetics/families/Singlet_Carbene_Disproportionation/training/dictionary.txt create mode 100644 input/kinetics/families/Singlet_Carbene_Disproportionation/training/reactions.py diff --git a/input/kinetics/families/Singlet_Carbene_Disproportionation/NIST/dictionary.txt b/input/kinetics/families/Singlet_Carbene_Disproportionation/NIST/dictionary.txt new file mode 100644 index 0000000000..e69de29bb2 diff --git a/input/kinetics/families/Singlet_Carbene_Disproportionation/NIST/reactions.py b/input/kinetics/families/Singlet_Carbene_Disproportionation/NIST/reactions.py new file mode 100644 index 0000000000..7994a1b296 --- /dev/null +++ b/input/kinetics/families/Singlet_Carbene_Disproportionation/NIST/reactions.py @@ -0,0 +1,8 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Singlet_Carbene_Disproportionation/NIST" +shortDesc = u"" +longDesc = u""" + +""" diff --git a/input/kinetics/families/Singlet_Carbene_Disproportionation/groups.py b/input/kinetics/families/Singlet_Carbene_Disproportionation/groups.py new file mode 100644 index 0000000000..0253e932e9 --- /dev/null +++ b/input/kinetics/families/Singlet_Carbene_Disproportionation/groups.py @@ -0,0 +1,367 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Singlet_Carbene_Disproportionation/groups" +shortDesc = u"Convert a singlet carbene to a closed-shell molecule through a concerted 1,2-H shift + 1,2-bond formation" +longDesc = u""" +Reaction site *1 should always be a singlet in this family. +""" + +template(reactants=["singletcarbene_CH"], products=["CH_C_unsaturated"], ownReverse=False) + +reverse = "SingletCarbenefromMultipleBond" + +recipe(actions=[ + ['LOSE_PAIR', '*1', '1'], + ['FORM_BOND', '*1', 1, '*3'], + ['BREAK_BOND', '*2', 1, '*3'], + ['CHANGE_BOND', '*1', 1, '*2'], +]) + +entry( + index = 1, + label = "singletcarbene_CH", + group= + """ + 1 *1 C u0 p1 {2,[S,D]} + 2 *2 C u0 {1,[S,D]} {3,S} + 3 *3 H u0 {2,S} + """, + kinetics = None, +) + +entry( + index = 2, + label = "singletcarbene", + group = #"OR{CdJ2, CsJ2H, CsJ2C}", +""" +1 *1 C u0 p1 +""", + kinetics = None, + shortDesc = "", + longDesc = +u""" + +""", +) + +entry( + index = 3, + label = "CH", + group = +""" +1 *2 C u0 {2,S} +2 *3 H u0 {1,S} +""", + kinetics = None, + shortDesc = "", + longDesc = +u""" + +""", +) + +entry( + index = 4, + label = "fulvene_backbone", + group = +""" +1 *2 C u0 {2,S} {6,S} {7,S} +2 C u0 {1,S} {3,S} {5,D} +3 C u0 {2,S} {4,D} +4 C u0 {3,D} {6,S} +5 C u0 {2,D} +6 *1 C u0 p1 {1,S} {4,S} +7 *3 H u0 {1,S} +""", + kinetics = None, + shortDesc = "", + longDesc = +u""" + +""", +) + +entry( + index = 5, + label = "benzene_backbone", + group = +""" +1 *2 C u0 {2,S} {6,S} {7,S} +2 C u0 {1,S} {3,D} +3 C u0 {2,D} {4,S} +4 C u0 {3,S} {5,D} +5 C u0 {4,D} {6,S} +6 *1 C u0 p1 {1,S} {5,S} +7 *3 H u0 {1,S} +""", + kinetics = None, + shortDesc = "", + longDesc = +u""" + +""", +) + +entry( + index = 6, + label = "CsJ2-C", + group = +""" +1 *1 C u0 p1 {2,S} +2 *2 C u0 {1,S} {3,S} +3 *3 H u0 {2,S} +""", + kinetics = None, + shortDesc = "", + longDesc = +u""" + +""", +) + +entry( + index = 7, + label = "CdJ2=C", + group = +""" +1 *1 C u0 p1 {2,D} +2 *2 C u0 {1,D} {3,S} +3 *3 H u0 {2,S} +""", + kinetics = None, + shortDesc = "", + longDesc = +u""" + +""", +) + +entry( + index = 8, + label = "CdJ2", + group = +""" +1 *1 Cd u0 p1 +""", + kinetics = None, + shortDesc = "", + longDesc = +u""" + +""", +) + +entry( + index = 9, + label = "CsJ2H", + group = +""" +1 *1 Cs u0 p1 {2,S} +2 H u0 {1,S} +""", + kinetics = None, + shortDesc = "", + longDesc = +u""" + +""", +) + +entry( + index = 10, + label = "CsJ2C", + group = +""" +1 *1 Cs u0 p1 {2,S} +2 C u0 {1,S} +""", + kinetics = None, + shortDesc = "", + longDesc = +u""" + +""", +) + +entry( + index = 11, + label = "CsJ2(CsC)", + group = +""" +1 *1 Cs u0 p1 {2,S} +2 Cs u0 {1,S} {3,S} +3 C u0 {2,S} +""", + kinetics = None, + shortDesc = "", + longDesc = +u""" + +""", +) + +entry( + index = 12, + label = "CsJ2(C=C)", + group = +""" +1 *1 Cs u0 p1 {2,S} +2 Cd u0 {1,S} {3,D} +3 C u0 {2,D} +""", + kinetics = None, + shortDesc = "", + longDesc = +u""" + +""", +) + +entry( + index = 13, + label = "CdH2", + group = +""" +1 *2 Cd u0 {2,S} {3,S} +2 *3 H u0 {1,S} +3 H u0 {1,S} +""", + kinetics = None, + shortDesc = "", + longDesc = +u""" + +""", +) + +entry( + index = 14, + label = "CdHC", + group = +""" +1 *2 Cd u0 {2,S} {3,S} +2 *3 H u0 {1,S} +3 C u0 {1,S} +""", + kinetics = None, + shortDesc = "", + longDesc = +u""" + +""", +) + +entry( + index = 15, + label = "CH3", + group = +""" +1 *2 Cs u0 {2,S} {3,S} {4,S} +2 *3 H u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} +""", + kinetics = None, + shortDesc = "", + longDesc = +u""" + +""", +) + +entry( + index = 16, + label = "CH2(C)", + group = +""" +1 *2 Cs u0 {2,S} {3,S} {4,S} +2 *3 H u0 {1,S} +3 H u0 {1,S} +4 C u0 {1,S} +""", + kinetics = None, + shortDesc = "", + longDesc = +u""" + +""", +) + +entry( + index = 17, + label = "CH2(C=C)", + group = +""" +1 *2 Cs u0 {2,S} {3,S} {4,S} +2 *3 H u0 {1,S} +3 H u0 {1,S} +4 Cd u0 {1,S} {5,D} +5 C u0 {4,D} +""", + kinetics = None, + shortDesc = "", + longDesc = +u""" + +""", +) + +entry( + index = 18, + label = "CH(C)C", + group = +""" +1 *2 Cs u0 {2,S} {3,S} {4,S} +2 *3 H u0 {1,S} +3 C u0 {1,S} +4 C u0 {1,S} +""", + kinetics = None, + shortDesc = "", + longDesc = +u""" + +""", +) + +entry( + index = 19, + label = "CH=C", + group = +""" +1 *2 Cd u0 {2,S} {3,D} +2 *3 H u0 {1,S} +3 C u0 {1,D} +""", + kinetics = None, + shortDesc = "", + longDesc = +u""" + +""", +) + +tree( +""" +L1: singletcarbene_CH + L2: fulvene_backbone + L2: benzene_backbone + L2: CsJ2-C + L2: CdJ2=C +L1: singletcarbene + L2: CdJ2 + L2: CsJ2H + L2: CsJ2C + L3: CsJ2(CsC) + L3: CsJ2(C=C) +L1: CH + L2: CdH2 + L2: CdHC + L2: CH3 + L2: CH2(C) + L3: CH2(C=C) + L2: CH(C)C + L2: CH=C +""" +) \ No newline at end of file diff --git a/input/kinetics/families/Singlet_Carbene_Disproportionation/rules.py b/input/kinetics/families/Singlet_Carbene_Disproportionation/rules.py new file mode 100644 index 0000000000..994d1a563e --- /dev/null +++ b/input/kinetics/families/Singlet_Carbene_Disproportionation/rules.py @@ -0,0 +1,8 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Singlet_Carbene_Disproportionation/rules" +shortDesc = u"Convert a singlet carbene to a closed-shell molecule through a concerted 1,2-H shift + 1,2-bond formation" +longDesc = u""" +Reaction site *1 should always be a singlet in this family. +""" diff --git a/input/kinetics/families/Singlet_Carbene_Disproportionation/training/dictionary.txt b/input/kinetics/families/Singlet_Carbene_Disproportionation/training/dictionary.txt new file mode 100644 index 0000000000..e69de29bb2 diff --git a/input/kinetics/families/Singlet_Carbene_Disproportionation/training/reactions.py b/input/kinetics/families/Singlet_Carbene_Disproportionation/training/reactions.py new file mode 100644 index 0000000000..0c6e75a08f --- /dev/null +++ b/input/kinetics/families/Singlet_Carbene_Disproportionation/training/reactions.py @@ -0,0 +1,10 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Singlet_Carbene_Disproportionation/training" +shortDesc = u"Kinetics used to train group additivity values" +longDesc = u""" +Put kinetic parameters for reactions to use as a training set for fitting +group additivity values in this file. +""" + diff --git a/input/kinetics/families/recommended.py b/input/kinetics/families/recommended.py index 4ad3dc1321..a4959d94f5 100644 --- a/input/kinetics/families/recommended.py +++ b/input/kinetics/families/recommended.py @@ -51,4 +51,5 @@ 'intra_substitutionS_isomerization':True, 'ketoenol':True, 'lone_electron_pair_bond':True, -} \ No newline at end of file +'Singlet_Carbene_Disproportionation':True, +} From cdd3e44688291c5e60da694e622467c9553b1250 Mon Sep 17 00:00:00 2001 From: zjburas Date: Wed, 11 Jan 2017 11:21:29 -0500 Subject: [PATCH 11/33] Created new reaction family: Intra_5_membered_conjugated_C=C_C=C_addition New family performas a concerted intramolecular addition of two alkene groups in a 5-membered conjugated backbone (C=C=C-C=C) to form a 5-membered conjugated cyclic singlet carbene --- .../groups.py | 220 ++++++++++++++++++ .../rules.py | 12 + .../training/dictionary.txt | 0 .../training/reactions.py | 10 + input/kinetics/families/recommended.py | 1 + 5 files changed, 243 insertions(+) create mode 100644 input/kinetics/families/Intra_5_membered_conjugated_C=C_C=C_addition/groups.py create mode 100644 input/kinetics/families/Intra_5_membered_conjugated_C=C_C=C_addition/rules.py create mode 100644 input/kinetics/families/Intra_5_membered_conjugated_C=C_C=C_addition/training/dictionary.txt create mode 100644 input/kinetics/families/Intra_5_membered_conjugated_C=C_C=C_addition/training/reactions.py diff --git a/input/kinetics/families/Intra_5_membered_conjugated_C=C_C=C_addition/groups.py b/input/kinetics/families/Intra_5_membered_conjugated_C=C_C=C_addition/groups.py new file mode 100644 index 0000000000..e9ded76684 --- /dev/null +++ b/input/kinetics/families/Intra_5_membered_conjugated_C=C_C=C_addition/groups.py @@ -0,0 +1,220 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Intra_5_membered_conjugated_C=C_C=C_addition/groups" +shortDesc = u"Concerted intramolecular addition of two alkene groups in a 5-membered conjugated backbone (C=C=C-C=C) to" \ + u"form a 5-membered conjugated cyclic singlet carbene" +longDesc = u""" +From 2003 Miller and Klippenstein Propargyl recombination PES: + +Miller, J. A.; Klippenstein, S. J., The Recombination of Propargyl Radicals and Other Reactions on a C6H6 Potential. +J. Phys. Chem. A 2003, 107, 7783-7799. +""" + +template(reactants=["C=C=C-C=C"], products=["C1-CJ2(S)-C=C-C-C1"], ownReverse=False) + +reverse = "5_membered_cyclic_conjugated_singlet_carbene_scission" + +recipe(actions=[ + ['CHANGE_BOND', '*1', -1, '*5'], + ['CHANGE_BOND', '*2', -1, '*3'], + ['FORM_BOND', '*1', 1, '*2'], + ['CHANGE_BOND', '*3', 1, '*4'], + ['CHANGE_BOND', '*4', -1, '*5'], + ['GAIN_PAIR', '*5', '1'], + +]) + +entry( + index = 1, + label = "C=C=C-C=C", + group= +""" +1 *4 Cd u0 {2,S} {4,D} +2 *3 Cd u0 {1,S} {5,D} +3 *1 C u0 {4,D} +4 *5 Cdd u0 {1,D} {3,D} +5 *2 C u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 2, + label = "C=C=C_End", + group = +""" +1 *1 C u0 +""", + kinetics = None, + shortDesc = "", + longDesc = +u""" + +""", +) + +entry( + index = 3, + label = "C=C=CdH2", + group = +""" +1 *1 Cd u0 {2,S} {3,S} +2 H u0 {1,S} +3 H u0 {1,S} +""", + kinetics = None, + shortDesc = "", + longDesc = +u""" + +""", +) + +entry( + index = 4, + label = "C=C=CdHC", + group = +""" +1 *1 Cd u0 {2,S} {3,S} +2 H u0 {1,S} +3 C u0 {1,S} +""", + kinetics = None, + shortDesc = "", + longDesc = +u""" + +""", +) + +entry( + index = 5, + label = "C=C=Cd(C)C", + group = +""" +1 *1 Cd u0 {2,S} {3,S} +2 C u0 {1,S} +3 C u0 {1,S} +""", + kinetics = None, + shortDesc = "", + longDesc = +u""" + +""", +) + +entry( + index = 6, + label = "C=C=CddC", + group = +""" +1 *1 Cdd u0 {2,D} +2 C u0 {1,D} +""", + kinetics = None, + shortDesc = "", + longDesc = +u""" + +""", +) + +entry( + index = 7, + label = "C-C=C_End", + group = +""" +1 *2 C u0 +""", + kinetics = None, + shortDesc = "", + longDesc = +u""" + +""", +) + +entry( + index = 8, + label = "C-C=CdH2", + group = +""" +1 *2 Cd u0 {2,S} {3,S} +2 H u0 {1,S} +3 H u0 {1,S} +""", + kinetics = None, + shortDesc = "", + longDesc = +u""" + +""", +) + +entry( + index = 9, + label = "C-C=CdHC", + group = +""" +1 *2 Cd u0 {2,S} {3,S} +2 H u0 {1,S} +3 C u0 {1,S} +""", + kinetics = None, + shortDesc = "", + longDesc = +u""" + +""", +) + +entry( + index = 10, + label = "C-C=Cd(C)C", + group = +""" +1 *2 Cd u0 {2,S} {3,S} +2 C u0 {1,S} +3 C u0 {1,S} +""", + kinetics = None, + shortDesc = "", + longDesc = +u""" + +""", +) + +entry( + index = 11, + label = "C-C=CddC", + group = +""" +1 *2 Cdd u0 {2,D} +2 C u0 {1,D} +""", + kinetics = None, + shortDesc = "", + longDesc = +u""" + +""", +) + +tree( +""" +L1: C=C=C-C=C +L1: C=C=C_End + L2: C=C=CdH2 + L2: C=C=CdHC + L2: C=C=Cd(C)C + L2: C=C=CddC +L1: C-C=C_End + L2: C-C=CdH2 + L2: C-C=CdHC + L2: C-C=Cd(C)C + L2: C-C=CddC +""" +) \ No newline at end of file diff --git a/input/kinetics/families/Intra_5_membered_conjugated_C=C_C=C_addition/rules.py b/input/kinetics/families/Intra_5_membered_conjugated_C=C_C=C_addition/rules.py new file mode 100644 index 0000000000..c207cc6ea5 --- /dev/null +++ b/input/kinetics/families/Intra_5_membered_conjugated_C=C_C=C_addition/rules.py @@ -0,0 +1,12 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Intra_5_membered_conjugated_C=C_C=C_addition/rules" +shortDesc = u"Concerted intramolecular addition of two alkene groups in a 5-membered conjugated backbone (C=C=C-C=C) to" \ + u"form a 5-membered conjugated cyclic singlet carbene" +longDesc = u""" +From 2003 Miller and Klippenstein Propargyl recombination PES: + +Miller, J. A.; Klippenstein, S. J., The Recombination of Propargyl Radicals and Other Reactions on a C6H6 Potential. +J. Phys. Chem. A 2003, 107, 7783-7799. +""" \ No newline at end of file diff --git a/input/kinetics/families/Intra_5_membered_conjugated_C=C_C=C_addition/training/dictionary.txt b/input/kinetics/families/Intra_5_membered_conjugated_C=C_C=C_addition/training/dictionary.txt new file mode 100644 index 0000000000..e69de29bb2 diff --git a/input/kinetics/families/Intra_5_membered_conjugated_C=C_C=C_addition/training/reactions.py b/input/kinetics/families/Intra_5_membered_conjugated_C=C_C=C_addition/training/reactions.py new file mode 100644 index 0000000000..fb46bff765 --- /dev/null +++ b/input/kinetics/families/Intra_5_membered_conjugated_C=C_C=C_addition/training/reactions.py @@ -0,0 +1,10 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Intra_5_membered_conjugated_C=C_C=C_addition/training" +shortDesc = u"Kinetics used to train group additivity values" +longDesc = u""" +Put kinetic parameters for reactions to use as a training set for fitting +group additivity values in this file. +""" + diff --git a/input/kinetics/families/recommended.py b/input/kinetics/families/recommended.py index a4959d94f5..eeab3f7866 100644 --- a/input/kinetics/families/recommended.py +++ b/input/kinetics/families/recommended.py @@ -52,4 +52,5 @@ 'ketoenol':True, 'lone_electron_pair_bond':True, 'Singlet_Carbene_Disproportionation':True, +'Intra_5_membered_conjugated_C=C_C=C_addition':True } From 3135baa981a246417b8c7bb2dcc00b7dc4a7e6f3 Mon Sep 17 00:00:00 2001 From: zjburas Date: Wed, 11 Jan 2017 14:55:10 -0500 Subject: [PATCH 12/33] Renamed the Intra_Diels_Alder family correctly and more specifically as: Intra_Retro_Diels_alder_bicyclic --- .../groups.py | 2 +- .../rules.py | 2 +- .../training/dictionary.txt | 0 .../training/reactions.py | 2 +- input/kinetics/families/recommended.py | 2 +- 5 files changed, 4 insertions(+), 4 deletions(-) rename input/kinetics/families/{Intra_Diels_alder => Intra_Retro_Diels_alder_bicyclic}/groups.py (98%) rename input/kinetics/families/{Intra_Diels_alder => Intra_Retro_Diels_alder_bicyclic}/rules.py (89%) rename input/kinetics/families/{Intra_Diels_alder => Intra_Retro_Diels_alder_bicyclic}/training/dictionary.txt (100%) rename input/kinetics/families/{Intra_Diels_alder => Intra_Retro_Diels_alder_bicyclic}/training/reactions.py (82%) diff --git a/input/kinetics/families/Intra_Diels_alder/groups.py b/input/kinetics/families/Intra_Retro_Diels_alder_bicyclic/groups.py similarity index 98% rename from input/kinetics/families/Intra_Diels_alder/groups.py rename to input/kinetics/families/Intra_Retro_Diels_alder_bicyclic/groups.py index 7b2a910e5f..098c78105b 100644 --- a/input/kinetics/families/Intra_Diels_alder/groups.py +++ b/input/kinetics/families/Intra_Retro_Diels_alder_bicyclic/groups.py @@ -1,7 +1,7 @@ #!/usr/bin/env python # encoding: utf-8 -name = "Intra_Diels_alder/groups" +name = "Intra_Retro_Diels_alder_bicyclic/groups" shortDesc = u"" longDesc = u""" diff --git a/input/kinetics/families/Intra_Diels_alder/rules.py b/input/kinetics/families/Intra_Retro_Diels_alder_bicyclic/rules.py similarity index 89% rename from input/kinetics/families/Intra_Diels_alder/rules.py rename to input/kinetics/families/Intra_Retro_Diels_alder_bicyclic/rules.py index fcb9fc1880..f259a9daff 100644 --- a/input/kinetics/families/Intra_Diels_alder/rules.py +++ b/input/kinetics/families/Intra_Retro_Diels_alder_bicyclic/rules.py @@ -1,7 +1,7 @@ #!/usr/bin/env python # encoding: utf-8 -name = "Intra_Diels_alder/rules" +name = "Intra_Retro_Diels_alder_bicyclic/rules" shortDesc = u"" longDesc = u""" diff --git a/input/kinetics/families/Intra_Diels_alder/training/dictionary.txt b/input/kinetics/families/Intra_Retro_Diels_alder_bicyclic/training/dictionary.txt similarity index 100% rename from input/kinetics/families/Intra_Diels_alder/training/dictionary.txt rename to input/kinetics/families/Intra_Retro_Diels_alder_bicyclic/training/dictionary.txt diff --git a/input/kinetics/families/Intra_Diels_alder/training/reactions.py b/input/kinetics/families/Intra_Retro_Diels_alder_bicyclic/training/reactions.py similarity index 82% rename from input/kinetics/families/Intra_Diels_alder/training/reactions.py rename to input/kinetics/families/Intra_Retro_Diels_alder_bicyclic/training/reactions.py index 3db1ef27c3..f0f5e6108c 100644 --- a/input/kinetics/families/Intra_Diels_alder/training/reactions.py +++ b/input/kinetics/families/Intra_Retro_Diels_alder_bicyclic/training/reactions.py @@ -1,7 +1,7 @@ #!/usr/bin/env python # encoding: utf-8 -name = "Intra_Diels_alder/training" +name = "Intra_Retro_Diels_alder_bicyclic/training" shortDesc = u"Kinetics used to train group additivity values" longDesc = u""" Put kinetic parameters for reactions to use as a training set for fitting diff --git a/input/kinetics/families/recommended.py b/input/kinetics/families/recommended.py index eeab3f7866..e8304eee62 100644 --- a/input/kinetics/families/recommended.py +++ b/input/kinetics/families/recommended.py @@ -27,7 +27,7 @@ 'HO2_Elimination_from_PeroxyRadical':True, 'H_Abstraction':True, 'H_shift_cyclopentadiene':True, -'Intra_Diels_alder':True, +'Intra_Retro_Diels_alder_bicyclic':True, 'Intra_Disproportionation':True, 'Intra_RH_Add_Endocyclic':False, 'Intra_RH_Add_Exocyclic':False, From aa804393274d63e926e767e790b930d351af33ea Mon Sep 17 00:00:00 2001 From: zjburas Date: Wed, 11 Jan 2017 16:41:52 -0500 Subject: [PATCH 13/33] Created new reaction family: Intra_Diels_alder_monocyclic New family performs intramolecular ring-closure by concerted addition of two alkene end groups in a 6-membered conjugated backbone (C=C-C=C-C=C) to an unsaturated cyclohexane product --- .../Intra_Diels_alder_monocyclic/groups.py | 94 +++++++++++++++++++ .../Intra_Diels_alder_monocyclic/rules.py | 10 ++ .../training/dictionary.txt | 0 .../training/reactions.py | 9 ++ input/kinetics/families/recommended.py | 3 +- 5 files changed, 115 insertions(+), 1 deletion(-) create mode 100644 input/kinetics/families/Intra_Diels_alder_monocyclic/groups.py create mode 100644 input/kinetics/families/Intra_Diels_alder_monocyclic/rules.py create mode 100644 input/kinetics/families/Intra_Diels_alder_monocyclic/training/dictionary.txt create mode 100644 input/kinetics/families/Intra_Diels_alder_monocyclic/training/reactions.py diff --git a/input/kinetics/families/Intra_Diels_alder_monocyclic/groups.py b/input/kinetics/families/Intra_Diels_alder_monocyclic/groups.py new file mode 100644 index 0000000000..c31078cb7c --- /dev/null +++ b/input/kinetics/families/Intra_Diels_alder_monocyclic/groups.py @@ -0,0 +1,94 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Intra_Diels_alder_monocyclic/groups" +shortDesc = u"Intramolecular ring-closure by concerted addition of two alkene end groups in a 6-membered conjugated " \ + u"backbone (C=C-C=C-C=C) to an unsaturated cyclohexane product" +longDesc = u""" + +""" + +template(reactants=["1_3_5_unsaturated_hexane"], products=["unsaturated_cyclohexane"], ownReverse=False) + +reverse = "Intra_Retro_Diels_alder_monocyclic" + +recipe(actions=[ + ['CHANGE_BOND', '*1', -1, '*2'], + ['CHANGE_BOND', '*3', -1, '*4'], + ['CHANGE_BOND', '*2', 1, '*3'], + ['CHANGE_BOND', '*5', -1, '*6'], + ['CHANGE_BOND', '*4', 1, '*5'], + ['FORM_BOND', '*1', 1, '*6'], +]) + +entry( + index = 1, + label = "1_3_5_unsaturated_hexane", + group="OR{linear_1_3_5_hexatriene, fulvene, linear_1_3_hexadien_5_yne}", + kinetics = None, +) + +entry( + index = 3, + label = "linear_1_3_5_hexatriene", + group = +""" +1 *3 Cd u0 {2,S} {3,D} {10,S} +2 *2 Cd u0 {1,S} {4,D} {9,S} +3 *4 Cd u0 {1,D} {5,S} {11,S} +4 *1 C u0 {2,D} +5 *5 Cd u0 {3,S} {6,D} {12,S} +6 *6 C u0 {5,D} +9 R u0 {2,S} +10 R u0 {1,S} +11 R u0 {3,S} +12 R u0 {5,S} +""", + kinetics = None, +) + +entry( + index = 4, + label = "fulvene", + group = +""" +1 *3 Cd u0 {2,S} {3,D} +2 *2 Cd u0 {1,S} {4,D} {6,S} +3 *4 Cd u0 {1,D} {5,S} +4 *1 C u0 {2,D} +5 *5 Cd u0 {3,S} {6,D} +6 *6 Cd u0 {5,D} {2,S} +""", + kinetics = None, +) + +entry( + index = 6, + label = "linear_1_3_hexadien_5_yne", + group = +""" +1 *3 Cd u0 {2,S} {3,D} {8,S} +2 *2 Cd u0 {1,S} {4,D} {7,S} +3 *4 Cd u0 {1,D} {5,S} {9,S} +4 *1 Cd u0 {2,D} {11,S} {12,S} +5 *5 Ct u0 {3,S} {6,T} +6 *6 Ct u0 p0 {5,T} {10,S} +7 R u0 {2,S} +8 R u0 {1,S} +9 R u0 {3,S} +10 R u0 {6,S} +11 R u0 {4,S} +12 R u0 {4,S} +""", + kinetics = None, +) + +tree( +""" +L1: 1_3_5_unsaturated_hexane + L2: linear_1_3_5_hexatriene + L2: fulvene + L2: linear_1_3_hexadien_5_yne +""" +) + diff --git a/input/kinetics/families/Intra_Diels_alder_monocyclic/rules.py b/input/kinetics/families/Intra_Diels_alder_monocyclic/rules.py new file mode 100644 index 0000000000..63c446dd7e --- /dev/null +++ b/input/kinetics/families/Intra_Diels_alder_monocyclic/rules.py @@ -0,0 +1,10 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Intra_Diels_alder_monocyclic/rules" +shortDesc = u"Intramolecular ring-closure by concerted addition of two alkene end groups in a 6-membered conjugated " \ + u"backbone (C=C-C=C-C=C) to an unsaturated cyclohexane product" +longDesc = u""" + +""" + diff --git a/input/kinetics/families/Intra_Diels_alder_monocyclic/training/dictionary.txt b/input/kinetics/families/Intra_Diels_alder_monocyclic/training/dictionary.txt new file mode 100644 index 0000000000..e69de29bb2 diff --git a/input/kinetics/families/Intra_Diels_alder_monocyclic/training/reactions.py b/input/kinetics/families/Intra_Diels_alder_monocyclic/training/reactions.py new file mode 100644 index 0000000000..60249dc0f2 --- /dev/null +++ b/input/kinetics/families/Intra_Diels_alder_monocyclic/training/reactions.py @@ -0,0 +1,9 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Intra_Diels_alder_monocyclic/training" +shortDesc = u"Kinetics used to train group additivity values" +longDesc = u""" +Put kinetic parameters for reactions to use as a training set for fitting +group additivity values in this file. +""" diff --git a/input/kinetics/families/recommended.py b/input/kinetics/families/recommended.py index e8304eee62..70098a13e8 100644 --- a/input/kinetics/families/recommended.py +++ b/input/kinetics/families/recommended.py @@ -52,5 +52,6 @@ 'ketoenol':True, 'lone_electron_pair_bond':True, 'Singlet_Carbene_Disproportionation':True, -'Intra_5_membered_conjugated_C=C_C=C_addition':True +'Intra_5_membered_conjugated_C=C_C=C_addition':True, +'Intra_Diels_alder_monocyclic':True, } From 1d33c13bcedbb5310dfcd37b1b46a71e9a8b6aed Mon Sep 17 00:00:00 2001 From: zjburas Date: Wed, 11 Jan 2017 20:24:35 -0500 Subject: [PATCH 14/33] Created new reaction family: Concerted_Intra_Diels_alder_monocyclic_1,2_shift New family performs intramolecular ring-closure by concerted addition of two alkene end groups in a 1_3_hexadien_5_yne backbone (C=C-C=C-C#C) with simultaneous 1,2-H shift over unsaturated bond to form an unsaturated singlet carbene cyclohexane product. Taken from 2003 Miller Propargyl recombination surface --- .../groups.py | 66 +++++++++++++++++++ .../rules.py | 14 ++++ .../training/dictionary.txt | 0 .../training/reactions.py | 9 +++ input/kinetics/families/recommended.py | 1 + 5 files changed, 90 insertions(+) create mode 100644 input/kinetics/families/Concerted_Intra_Diels_alder_monocyclic_1,2_shiftH/groups.py create mode 100644 input/kinetics/families/Concerted_Intra_Diels_alder_monocyclic_1,2_shiftH/rules.py create mode 100644 input/kinetics/families/Concerted_Intra_Diels_alder_monocyclic_1,2_shiftH/training/dictionary.txt create mode 100644 input/kinetics/families/Concerted_Intra_Diels_alder_monocyclic_1,2_shiftH/training/reactions.py diff --git a/input/kinetics/families/Concerted_Intra_Diels_alder_monocyclic_1,2_shiftH/groups.py b/input/kinetics/families/Concerted_Intra_Diels_alder_monocyclic_1,2_shiftH/groups.py new file mode 100644 index 0000000000..81cd1a3df8 --- /dev/null +++ b/input/kinetics/families/Concerted_Intra_Diels_alder_monocyclic_1,2_shiftH/groups.py @@ -0,0 +1,66 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Concerted_Intra_Diels_alder_monocyclic_1,2_shiftH/groups" +shortDesc = u"Intramolecular ring-closure by concerted addition of two alkene end groups in a 1_3_hexadien_5_yne backbone " \ + u"(C=C-C=C-C#C) with simultaneous 1,2-H shift over an unsaturated bond to form an unsaturated singlet carbene " \ + u"cyclohexane product" +longDesc = u""" +From 2003 Miller and Klippenstein Propargyl recombination PES: + +Miller, J. A.; Klippenstein, S. J., The Recombination of Propargyl Radicals and Other Reactions on a C6H6 Potential. +J. Phys. Chem. A 2003, 107, 7783-7799. +""" + +template(reactants=["1_3_hexadien_5_yne"], products=["unsaturated_singlet_carbene_cyclohexane"], ownReverse=False) + +reverse = "Concerted_Retro_Intra_Diels_alder_monocyclic_singlet_carbene_disproportionation" + +recipe(actions=[ + ['CHANGE_BOND', '*1', -1, '*2'], + ['CHANGE_BOND', '*3', -1, '*4'], + ['CHANGE_BOND', '*2', 1, '*3'], + ['CHANGE_BOND', '*5', -1, '*6'], + ['CHANGE_BOND', '*4', 1, '*5'], + ['FORM_BOND', '*1', 1, '*6'], + ['CHANGE_BOND', '*5', -1, '*6'], + ['BREAK_BOND', '*6', 1, '*7'], + ['FORM_BOND', '*5', 1, '*7'], + ['GAIN_PAIR', '*6', '1'], +]) + +entry( + index = 1, + label = "1_3_hexadien_5_yne", + group = 'OR{linear_1_3_hexadien_5_yne}', + kinetics = None, +) + +entry( + index = 2, + label = "linear_1_3_hexadien_5_yne", + group = +""" +1 *3 Cd u0 {2,S} {3,D} {8,S} +2 *2 Cd u0 {1,S} {4,D} {7,S} +3 *4 Cd u0 {1,D} {5,S} {9,S} +4 *1 Cd u0 {2,D} {11,S} {12,S} +5 *5 Ct u0 {3,S} {6,T} +6 *6 Ct u0 p0 {5,T} {10,S} +7 R u0 {2,S} +8 R u0 {1,S} +9 R u0 {3,S} +10 *7 H u0 {6,S} +11 R u0 {4,S} +12 R u0 {4,S} +""", + kinetics = None, +) + +tree( +""" +L1: 1_3_hexadien_5_yne + L2: linear_1_3_hexadien_5_yne +""" +) + diff --git a/input/kinetics/families/Concerted_Intra_Diels_alder_monocyclic_1,2_shiftH/rules.py b/input/kinetics/families/Concerted_Intra_Diels_alder_monocyclic_1,2_shiftH/rules.py new file mode 100644 index 0000000000..7478362e4c --- /dev/null +++ b/input/kinetics/families/Concerted_Intra_Diels_alder_monocyclic_1,2_shiftH/rules.py @@ -0,0 +1,14 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Concerted_Intra_Diels_alder_monocyclic_1,2_shiftH/groups" +shortDesc = u"Intramolecular ring-closure by concerted addition of two alkene end groups in a 1_3_hexadien_5_yne backbone " \ + u"(C=C-C=C-C#C) with simultaneous 1,2-H shift over an unsaturated bond to form an unsaturated singlet carbene " \ + u"cyclohexane product" +longDesc = u""" +From 2003 Miller and Klippenstein Propargyl recombination PES: + +Miller, J. A.; Klippenstein, S. J., The Recombination of Propargyl Radicals and Other Reactions on a C6H6 Potential. +J. Phys. Chem. A 2003, 107, 7783-7799. +""" + diff --git a/input/kinetics/families/Concerted_Intra_Diels_alder_monocyclic_1,2_shiftH/training/dictionary.txt b/input/kinetics/families/Concerted_Intra_Diels_alder_monocyclic_1,2_shiftH/training/dictionary.txt new file mode 100644 index 0000000000..e69de29bb2 diff --git a/input/kinetics/families/Concerted_Intra_Diels_alder_monocyclic_1,2_shiftH/training/reactions.py b/input/kinetics/families/Concerted_Intra_Diels_alder_monocyclic_1,2_shiftH/training/reactions.py new file mode 100644 index 0000000000..3ab2a74ba5 --- /dev/null +++ b/input/kinetics/families/Concerted_Intra_Diels_alder_monocyclic_1,2_shiftH/training/reactions.py @@ -0,0 +1,9 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Concerted_Intra_Diels_alder_monocyclic_1,2_shiftH/training" +shortDesc = u"Kinetics used to train group additivity values" +longDesc = u""" +Put kinetic parameters for reactions to use as a training set for fitting +group additivity values in this file. +""" \ No newline at end of file diff --git a/input/kinetics/families/recommended.py b/input/kinetics/families/recommended.py index 70098a13e8..bae152dec2 100644 --- a/input/kinetics/families/recommended.py +++ b/input/kinetics/families/recommended.py @@ -54,4 +54,5 @@ 'Singlet_Carbene_Disproportionation':True, 'Intra_5_membered_conjugated_C=C_C=C_addition':True, 'Intra_Diels_alder_monocyclic':True, +'Concerted_Intra_Diels_alder_monocyclic_1,2_shiftH':True, } From 867f52779c064e08d65f0b87e8a42003d1e66798 Mon Sep 17 00:00:00 2001 From: zjburas Date: Wed, 11 Jan 2017 23:30:45 -0500 Subject: [PATCH 15/33] Created new reaction family: Intra_2+2_cycloaddition_Cd 2+2 cycloaddition between alkene subunits on a 1,3-butadiene backbone to form cyclobutene subunit --- .../Intra_2+2_cycloaddition_Cd/groups.py | 162 ++++++++++++++++++ .../Intra_2+2_cycloaddition_Cd/rules.py | 8 + .../training/dictionary.txt | 0 .../training/reactions.py | 9 + input/kinetics/families/recommended.py | 1 + 5 files changed, 180 insertions(+) create mode 100644 input/kinetics/families/Intra_2+2_cycloaddition_Cd/groups.py create mode 100644 input/kinetics/families/Intra_2+2_cycloaddition_Cd/rules.py create mode 100644 input/kinetics/families/Intra_2+2_cycloaddition_Cd/training/dictionary.txt create mode 100644 input/kinetics/families/Intra_2+2_cycloaddition_Cd/training/reactions.py diff --git a/input/kinetics/families/Intra_2+2_cycloaddition_Cd/groups.py b/input/kinetics/families/Intra_2+2_cycloaddition_Cd/groups.py new file mode 100644 index 0000000000..ecbeb40861 --- /dev/null +++ b/input/kinetics/families/Intra_2+2_cycloaddition_Cd/groups.py @@ -0,0 +1,162 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Intra_2+2_cycloaddition_Cd/groups" +shortDesc = u"2+2 cycloaddition between alkene subunits on a 1,3-butadiene backbone to form cyclobutene subunit" +longDesc = u""" + +""" + +template(reactants=["1,3-butadiene_backbone"], products=["unsaturated_four_ring"], ownReverse=False) + +reverse = "Four_Ring_Open" + +recipe(actions=[ + ['CHANGE_BOND', '*1', -1, '*2'], + ['CHANGE_BOND', '*3', -1, '*4'], + ['FORM_BOND', '*1', 1, '*3'], + ['CHANGE_BOND', '*2', 1, '*4'], +]) + +entry( + index = 1, + label = "1,3-butadiene_backbone", + group = +""" +1 *1 C u0 {2,D} +2 *2 Cd u0 {1,D} {3,S} +3 *4 Cd u0 {2,S} {4,D} +4 *3 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2, + label = "C=C_1", + group= +""" +1 *1 C u0 +""", + kinetics = None, +) + +entry( + index = 3, + label = "CdH2_1", + group = +""" +1 *1 Cd u0 {2,S} {3,S} +2 H u0 {1,S} +3 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 4, + label = "CdH(C)_1", + group = +""" +1 *1 Cd u0 {2,S} {3,S} +2 H u0 {1,S} +3 C u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 5, + label = "Cd(C)C_1", + group = +""" +1 *1 Cd u0 {2,S} {3,S} +2 C u0 {1,S} +3 C u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 6, + label = "CddC_1", + group = +""" +1 *1 Cdd u0 {2,D} +2 C u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 7, + label = "C=C_2", + group= +""" +1 *3 C u0 +""", + kinetics = None, +) + +entry( + index = 8, + label = "CdH2_2", + group = +""" +1 *3 Cd u0 {2,S} {3,S} +2 H u0 {1,S} +3 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 9, + label = "CdH(C)_2", + group = +""" +1 *3 Cd u0 {2,S} {3,S} +2 H u0 {1,S} +3 C u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 9, + label = "Cd(C)C_2", + group = +""" +1 *3 Cd u0 {2,S} {3,S} +2 C u0 {1,S} +3 C u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 10, + label = "CddC_2", + group = +""" +1 *3 Cdd u0 {2,D} +2 C u0 {1,D} +""", + kinetics = None, +) + +tree( +""" +L1: 1,3-butadiene_backbone +L1: C=C_1 + L2: CdH2_1 + L2: CdH(C)_1 + L2: Cd(C)C_1 + L2: CddC_1 +L1: C=C_2 + L2: CdH2_2 + L2: CdH(C)_2 + L2: Cd(C)C_2 + L2: CddC_2 +""" +) diff --git a/input/kinetics/families/Intra_2+2_cycloaddition_Cd/rules.py b/input/kinetics/families/Intra_2+2_cycloaddition_Cd/rules.py new file mode 100644 index 0000000000..8e5e632fbe --- /dev/null +++ b/input/kinetics/families/Intra_2+2_cycloaddition_Cd/rules.py @@ -0,0 +1,8 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Intra_2+2_cycloaddition_Cd/rules" +shortDesc = u"2+2 cycloaddition between alkene subunits on a 1,3-butadiene backbone to form cyclobutene" +longDesc = u""" + +""" \ No newline at end of file diff --git a/input/kinetics/families/Intra_2+2_cycloaddition_Cd/training/dictionary.txt b/input/kinetics/families/Intra_2+2_cycloaddition_Cd/training/dictionary.txt new file mode 100644 index 0000000000..e69de29bb2 diff --git a/input/kinetics/families/Intra_2+2_cycloaddition_Cd/training/reactions.py b/input/kinetics/families/Intra_2+2_cycloaddition_Cd/training/reactions.py new file mode 100644 index 0000000000..e843f9cbf6 --- /dev/null +++ b/input/kinetics/families/Intra_2+2_cycloaddition_Cd/training/reactions.py @@ -0,0 +1,9 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Intra_2+2_cycloaddition_Cd/training" +shortDesc = u"Kinetics used to train group additivity values" +longDesc = u""" +Put kinetic parameters for reactions to use as a training set for fitting +group additivity values in this file. +""" diff --git a/input/kinetics/families/recommended.py b/input/kinetics/families/recommended.py index bae152dec2..51d127f9a9 100644 --- a/input/kinetics/families/recommended.py +++ b/input/kinetics/families/recommended.py @@ -55,4 +55,5 @@ 'Intra_5_membered_conjugated_C=C_C=C_addition':True, 'Intra_Diels_alder_monocyclic':True, 'Concerted_Intra_Diels_alder_monocyclic_1,2_shiftH':True, +'Intra_2+2_cycloaddition_Cd':True, } From c5199ae0495185934f3a91d139702cb973a49834 Mon Sep 17 00:00:00 2001 From: zjburas Date: Thu, 12 Jan 2017 12:27:03 -0500 Subject: [PATCH 16/33] Repaced H_shift_cyclopentadiene reaction family with a more general family: Intra_ene_reaction Family performs intramolecular H-shift from an allylic to an unsaturated endgroup (like in cyclopentadiene) --- .../H_shift_cyclopentadiene/groups.py | 41 --- .../families/Intra_ene_reaction/groups.py | 330 ++++++++++++++++++ .../rules.py | 6 +- .../training/dictionary.txt | 0 .../training/reactions.py | 2 +- input/kinetics/families/recommended.py | 2 +- 6 files changed, 335 insertions(+), 46 deletions(-) delete mode 100644 input/kinetics/families/H_shift_cyclopentadiene/groups.py create mode 100644 input/kinetics/families/Intra_ene_reaction/groups.py rename input/kinetics/families/{H_shift_cyclopentadiene => Intra_ene_reaction}/rules.py (67%) rename input/kinetics/families/{H_shift_cyclopentadiene => Intra_ene_reaction}/training/dictionary.txt (100%) rename input/kinetics/families/{H_shift_cyclopentadiene => Intra_ene_reaction}/training/reactions.py (96%) diff --git a/input/kinetics/families/H_shift_cyclopentadiene/groups.py b/input/kinetics/families/H_shift_cyclopentadiene/groups.py deleted file mode 100644 index cd51634453..0000000000 --- a/input/kinetics/families/H_shift_cyclopentadiene/groups.py +++ /dev/null @@ -1,41 +0,0 @@ -#!/usr/bin/env python -# encoding: utf-8 - -name = "H_shift_cyclopentadiene/groups" -shortDesc = u"" -longDesc = u""" - -""" - -template(reactants=["cyclopentadiene"], products=["cyclopentadiene"], ownReverse=True) - -recipe(actions=[ - ['BREAK_BOND', '*1', 1, '*6'], - ['FORM_BOND', '*2', 1, '*6'], - ['CHANGE_BOND', '*2', -1, '*3'], - ['CHANGE_BOND', '*4', -1, '*5'], - ['CHANGE_BOND', '*1', 1, '*5'], - ['CHANGE_BOND', '*4', 1, '*3'], -]) - -entry( - index = 1, - label = "cyclopentadiene", - group = -""" -1 *1 C u0 {2,S} {5,S} {6,S} -2 *2 C u0 {1,S} {3,D} -3 *3 C u0 {2,D} {4,S} -4 *4 C u0 {3,S} {5,D} -5 *5 C u0 {1,S} {4,D} -6 *6 H u0 {1,S} -""", - kinetics = None, -) - -tree( -""" -L1: cyclopentadiene -""" -) - diff --git a/input/kinetics/families/Intra_ene_reaction/groups.py b/input/kinetics/families/Intra_ene_reaction/groups.py new file mode 100644 index 0000000000..395faaa667 --- /dev/null +++ b/input/kinetics/families/Intra_ene_reaction/groups.py @@ -0,0 +1,330 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Intra_ene_reaction/groups" +shortDesc = u"6-membered Intramolecular H-shift from an allylic to an unsaturated endgroup (like in cyclopentadiene)" +longDesc = u""" + +""" + +template(reactants=["1_3_unsaturated_pentane_backbone"], products=["1_3_unsaturated_pentane_backbone"], ownReverse=True) + +recipe(actions=[ + ['BREAK_BOND', '*1', 1, '*6'], + ['FORM_BOND', '*2', 1, '*6'], + ['CHANGE_BOND', '*2', -1, '*3'], + ['CHANGE_BOND', '*4', -1, '*5'], + ['CHANGE_BOND', '*1', 1, '*5'], + ['CHANGE_BOND', '*4', 1, '*3'], +]) +entry( + index = 1, + label = "1_3_unsaturated_pentane_backbone", + group= + """ + 1 *1 C u0 {5,[S,D]} {6,S} + 2 *2 C u0 {3,[D,T]} + 3 *3 C u0 {2,[D,T]} {4,[S,D]} + 4 *4 C u0 {3,[S,D]} {5,[D,T]} + 5 *5 C u0 {1,[S,D]} {4,[D,T]} + 6 *6 H u0 {1,S} + """, + kinetics = None, +) + +entry( + index = 2, + label = "CH_end", + group = +""" +1 *1 C u0 {2,S} +2 *6 H u0 {1,S} +""", + kinetics = None, + shortDesc = "", + longDesc = +u""" + +""", +) + +entry( + index = 3, + label = "unsaturated_end", + group = +""" +1 *2 C u0 +""", + kinetics = None, + shortDesc = "", + longDesc = +u""" + +""", +) + +entry( + index = 4, + label = "cyclopentadiene", + group = +""" +1 *1 C u0 {2,S} {5,S} {6,S} +2 *2 C u0 {1,S} {3,D} +3 *3 Cd u0 {2,D} {4,S} +4 *4 Cd u0 {3,S} {5,D} +5 *5 Cd u0 {1,S} {4,D} +6 *6 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 5, + label = "1_3_4_pentatriene", + group = +""" +1 *1 C u0 {5,D} {6,S} +2 *2 C u0 {3,D} +3 *3 Cd u0 {2,D} {4,S} {7,S} +4 *4 Cd u0 {3,S} {5,D} {8,S} +5 *5 Cdd u0 {1,D} {4,D} +6 *6 H u0 {1,S} +7 R u0 {3,S} +8 R u0 {4,S} +""", + kinetics = None, +) + +entry( + index = 6, + label = "1_3_pentadiene", + group = +""" +1 *1 C u0 {5,S} {6,S} +2 *2 C u0 {3,D} +3 *3 Cd u0 {2,D} {4,S} {7,S} +4 *4 Cd u0 {3,S} {5,D} {8,S} +5 *5 Cd u0 {1,S} {4,D} {9,S} +6 *6 H u0 {1,S} +7 R u0 {3,S} +8 R u0 {4,S} +9 R u0 {5,S} +""", + kinetics = None, +) + +entry( + index = 7, + label = "1_pentyn_3_ene", + group = +""" +1 *1 C u0 {5,S} {6,S} +2 *2 C u0 {3,T} +3 *3 Ct u0 {2,T} {4,S} +4 *4 Cd u0 {3,S} {5,D} {8,S} +5 *5 Cd u0 {1,S} {4,D} {9,S} +6 *6 H u0 {1,S} +8 R u0 {4,S} +9 R u0 {5,S} +""", + kinetics = None, +) + +entry( + index = 8, + label = "CdH2_1", + group = +""" +1 *1 Cd u0 {2,S} {3,S} +2 *6 H u0 {1,S} +3 H u0 {1,S} +""", + kinetics = None, + shortDesc = "", + longDesc = +u""" + +""", +) + +entry( + index = 9, + label = "CdHC_1", + group = +""" +1 *1 Cd u0 {2,S} {3,S} +2 *6 H u0 {1,S} +3 C u0 {1,S} +""", + kinetics = None, + shortDesc = "", + longDesc = +u""" + +""", +) + +entry( + index = 10, + label = "CH3_1", + group = +""" +1 *1 Cs u0 {2,S} {3,S} {4,S} +2 *6 H u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} +""", + kinetics = None, + shortDesc = "", + longDesc = +u""" + +""", +) + +entry( + index = 11, + label = "CH2(C)_1", + group = +""" +1 *1 Cs u0 {2,S} {3,S} {4,S} +2 *6 H u0 {1,S} +3 H u0 {1,S} +4 C u0 {1,S} +""", + kinetics = None, + shortDesc = "", + longDesc = +u""" + +""", +) + +entry( + index = 12, + label = "CH(C)C_1", + group = +""" +1 *1 Cs u0 {2,S} {3,S} {4,S} +2 *6 H u0 {1,S} +3 C u0 {1,S} +4 C u0 {1,S} +""", + kinetics = None, + shortDesc = "", + longDesc = +u""" + +""", +) + +entry( + index = 13, + label = "CH=C_1", + group = +""" +1 *1 Cd u0 {2,S} {3,D} +2 *6 H u0 {1,S} +3 C u0 {1,D} +""", + kinetics = None, + shortDesc = "", + longDesc = +u""" + +""", +) + +entry( + index = 14, + label = "CdH2_2", + group = +""" +1 *2 Cd u0 {2,S} {3,S} +2 H u0 {1,S} +3 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 15, + label = "CdHC_2", + group = +""" +1 *2 Cd u0 {2,S} {3,S} +2 H u0 {1,S} +3 C u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 16, + label = "Cd(C)C_2", + group = +""" +1 *2 Cd u0 {2,S} {3,S} +2 C u0 {1,S} +3 C u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 17, + label = "CddC_2", + group = +""" +1 *2 Cdd u0 {2,D} +2 C u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 18, + label = "CtH_2", + group = +""" +1 *2 Ct u0 {2,S} +2 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 19, + label = "CtC_2", + group = +""" +1 *2 Ct u0 {2,S} +2 C u0 {1,S} +""", + kinetics = None, +) + +tree( +""" +L1: 1_3_unsaturated_pentane_backbone + L2: cyclopentadiene + L2: 1_3_4_pentatriene + L2: 1_3_pentadiene + L2: 1_pentyn_3_ene +L1: CH_end + L2: CdH2_1 + L2: CdHC_1 + L2: CH3_1 + L2: CH2(C)_1 + L2: CH(C)C_1 + L2: CH=C_1 +L1: unsaturated_end + L2: CdH2_2 + L2: CdHC_2 + L2: Cd(C)C_2 + L2: CddC_2 + L2: CtH_2 + L2: CtC_2 +""" +) + diff --git a/input/kinetics/families/H_shift_cyclopentadiene/rules.py b/input/kinetics/families/Intra_ene_reaction/rules.py similarity index 67% rename from input/kinetics/families/H_shift_cyclopentadiene/rules.py rename to input/kinetics/families/Intra_ene_reaction/rules.py index 3cae4d7006..d123848b4f 100644 --- a/input/kinetics/families/H_shift_cyclopentadiene/rules.py +++ b/input/kinetics/families/Intra_ene_reaction/rules.py @@ -1,14 +1,14 @@ #!/usr/bin/env python # encoding: utf-8 -name = "H_shift_cyclopentadiene/rules" -shortDesc = u"" +name = "Intra_ene_reaction/rules" +shortDesc = u"Intramolecular H-shift from an allylic to an unsaturated endgroup (like in cyclopentadiene)" longDesc = u""" """ entry( index = 1, - label = "cyclopentadiene", + label = "cyclopentadiene;CH_end;unsaturated_end", kinetics = ArrheniusEP( A = (5.06e+07, 's^-1'), n = 1.74, diff --git a/input/kinetics/families/H_shift_cyclopentadiene/training/dictionary.txt b/input/kinetics/families/Intra_ene_reaction/training/dictionary.txt similarity index 100% rename from input/kinetics/families/H_shift_cyclopentadiene/training/dictionary.txt rename to input/kinetics/families/Intra_ene_reaction/training/dictionary.txt diff --git a/input/kinetics/families/H_shift_cyclopentadiene/training/reactions.py b/input/kinetics/families/Intra_ene_reaction/training/reactions.py similarity index 96% rename from input/kinetics/families/H_shift_cyclopentadiene/training/reactions.py rename to input/kinetics/families/Intra_ene_reaction/training/reactions.py index 014ca8e09c..93ad5e1bb3 100644 --- a/input/kinetics/families/H_shift_cyclopentadiene/training/reactions.py +++ b/input/kinetics/families/Intra_ene_reaction/training/reactions.py @@ -1,7 +1,7 @@ #!/usr/bin/env python # encoding: utf-8 -name = "H_shift_cyclopentadiene/training" +name = "Intra_ene_reaction/training" shortDesc = u"Kinetics used to train group additivity values" longDesc = u""" Put kinetic parameters for reactions to use as a training set for fitting diff --git a/input/kinetics/families/recommended.py b/input/kinetics/families/recommended.py index 51d127f9a9..5d08162622 100644 --- a/input/kinetics/families/recommended.py +++ b/input/kinetics/families/recommended.py @@ -26,7 +26,6 @@ 'Disproportionation':True, 'HO2_Elimination_from_PeroxyRadical':True, 'H_Abstraction':True, -'H_shift_cyclopentadiene':True, 'Intra_Retro_Diels_alder_bicyclic':True, 'Intra_Disproportionation':True, 'Intra_RH_Add_Endocyclic':False, @@ -56,4 +55,5 @@ 'Intra_Diels_alder_monocyclic':True, 'Concerted_Intra_Diels_alder_monocyclic_1,2_shiftH':True, 'Intra_2+2_cycloaddition_Cd':True, +'Intra_ene_reaction':True, } From 8871b48a07853527d01ae5abcbf4e4154fbe30be Mon Sep 17 00:00:00 2001 From: zjburas Date: Tue, 24 Jan 2017 12:11:04 -0500 Subject: [PATCH 17/33] Added forbidden groups to Intra_H_mig and Intra_ene families to prevent redundancy and unlikely reactions. Forbid H-shift from the end of a fulvene tail to the far side of the 5-membered ring (and vice versa) in either familiy because TS would be too strained. Also forbid Intra_ene family from reacting if the site to which the H is moving is actually a resonantly-stabilized radical site, in which case the Intra_H_migration family is a more appropriate match. --- .../families/Intra_ene_reaction/groups.py | 77 +++++++++++++++++++ .../families/intra_H_migration/groups.py | 40 ++++++++++ 2 files changed, 117 insertions(+) diff --git a/input/kinetics/families/Intra_ene_reaction/groups.py b/input/kinetics/families/Intra_ene_reaction/groups.py index 395faaa667..25e0eac474 100644 --- a/input/kinetics/families/Intra_ene_reaction/groups.py +++ b/input/kinetics/families/Intra_ene_reaction/groups.py @@ -328,3 +328,80 @@ """ ) +forbidden( + label = "fulvene_H_shift_ring_edge_to_tail", + group = +""" +1 *2 C u0 {2,D} +2 *3 C u0 {1,D} {3,S} {4,S} +3 C ux {2,S} {5,S} +4 *4 C u0 {2,S} {6,D} +5 *1 C u0 {3,S} {6,S} {7,S} +6 *5 C u0 {4,D} {5,S} +7 *6 H u0 {5,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Prevents an H on the far edge of a fulvene-like ring molecule from shifting to the tail +""", +) + +forbidden( + label = "fulvene_H_shift_tail_to_ring_edge", + group = +""" +1 *1 C u0 {2,S} {7,S} +2 *5 C u0 {1,S} {3,S} {4,D} +3 C ux {2,S} {5,S} +4 *4 C u0 {2,D} {6,S} +5 *2 C u0 {3,S} {6,D} +6 *3 C u0 {4,S} {5,D} +7 *6 H u0 {1,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Prevents an H on the tail of a fulvene-like molecule from shifting to the far edge of the ring +""", +) + +forbidden( + label = "H_shift_to_single_resonant_radical_CPD", + group = +""" +1 *1 C u0 {5,[S,D]} {6,S} {2,S} +2 *2 C u0 {3,[D,T]} {1,S} +3 *3 C u0 {2,[D,T]} {4,[S,D]} {7,S} +4 *4 C u0 {3,[S,D]} {5,[D,T]} +5 *5 C u0 {1,[S,D]} {4,[D,T]} +6 *6 H u0 {1,S} +7 C u1 {3,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid an H from shifting to a resonant radical site on a CPD ring, +in order to avoid redundancy with Intra_H_migration family +""", +) + +forbidden( + label = "H_shift_to_double_resonant_radical_CPD", + group = +""" +1 *1 C u0 {5,[S,D]} {6,S} {2,S} +2 *2 C u0 {3,[D,T]} {1,S} +3 *3 C u0 {2,[D,T]} {4,[S,D]} +4 *4 C u0 {3,[S,D]} {5,[D,T]} +5 *5 C u0 {1,[S,D]} {4,[D,T]} {7,S} +6 *6 H u0 {1,S} +7 C u1 {5,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid an H from shifting to a doubly resonant radical site on a CPD ring, +in order to avoid redundancy with Intra_H_migration family +""", +) \ No newline at end of file diff --git a/input/kinetics/families/intra_H_migration/groups.py b/input/kinetics/families/intra_H_migration/groups.py index caf918503d..dc166f78bc 100644 --- a/input/kinetics/families/intra_H_migration/groups.py +++ b/input/kinetics/families/intra_H_migration/groups.py @@ -5238,3 +5238,43 @@ """, ) +########## +forbidden( + label = "fulvene_H_mig_ring_edge_to_tail", + group = +""" +1 *1 C u1 {2,S} +2 C u0 {1,S} {3,D} {4,S} +3 C u0 {2,D} {5,S} +4 C u0 {2,S} {6,D} +5 *2 C u0 {3,S} {6,S} {7,S} +6 C u0 {4,D} {5,S} +7 *3 H u0 {5,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Prevents the fulvene + H radical with radical site on the tail from abstracting an H +from the far edge of the ring +""", +) + +forbidden( + label = "fulvene_H_mig_tail_to_ring_edge", + group = +""" +1 *2 C u1 {2,S} {7,S} +2 C u0 {1,S} {3,D} {4,S} +3 C u0 {2,D} {5,S} +4 C u0 {2,S} {6,D} +5 *1 C u0 {3,S} {6,S} +6 C u0 {4,D} {5,S} +7 *3 H u0 {1,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Prevents the fulvene + H radical with radical site on the ring-edge from abstracting an H +from the end of the tail +""", +) From 86b105ccca9bbee22c7aa80c15f1b10e16c1154c Mon Sep 17 00:00:00 2001 From: zjburas Date: Thu, 12 Jan 2017 17:53:45 -0500 Subject: [PATCH 18/33] Created new reaction family: Cyclopentadiene scission Performs C-C scission of one of the adjacent single bonds in a CPD subunit to form a conjugated singlet carbene. Currently will only scission a fused CPD+cyclopropane bicyclic subunit using kinetics from 2003 Miller propargyl recombination surface. Data needed before other entries can be added (e.g., simple CPD scission) --- .../Cyclopentadiene_scission/groups.py | 52 +++++++++++++++++++ .../Cyclopentadiene_scission/rules.py | 8 +++ .../training/dictionary.txt | 0 .../training/reactions.py | 9 ++++ input/kinetics/families/recommended.py | 1 + 5 files changed, 70 insertions(+) create mode 100644 input/kinetics/families/Cyclopentadiene_scission/groups.py create mode 100644 input/kinetics/families/Cyclopentadiene_scission/rules.py create mode 100644 input/kinetics/families/Cyclopentadiene_scission/training/dictionary.txt create mode 100644 input/kinetics/families/Cyclopentadiene_scission/training/reactions.py diff --git a/input/kinetics/families/Cyclopentadiene_scission/groups.py b/input/kinetics/families/Cyclopentadiene_scission/groups.py new file mode 100644 index 0000000000..07e190139e --- /dev/null +++ b/input/kinetics/families/Cyclopentadiene_scission/groups.py @@ -0,0 +1,52 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Cyclopentadiene_scission/groups" +shortDesc = u"Scission of one of the adjacent single bonds in a CPD subunit to form a conjugated singlet carbene" +longDesc = u""" +Currently, family will only scission a fused CPD + cyclopropane bicyclic subunit using calculated kinetics from 2003 +Miller and Klippenstein Propargyl recombination PES. Data needed before other entries can be added (e.g., simple CPD +scission) +""" + +template(reactants=["CPD_backbone"], products=["conjugated_singlet_carbene"], ownReverse=False) + +reverse = "Intra_singlet_carbene_addition" + +recipe(actions=[ + ['BREAK_BOND', '*1', 1, '*2'], + ['CHANGE_BOND', '*2', -1, '*3'], + ['CHANGE_BOND', '*4', -1, '*5'], + ['CHANGE_BOND', '*1', 1, '*5'], + ['CHANGE_BOND', '*4', 1, '*3'], + ['GAIN_PAIR', '*2', '1'] +]) +entry( + index = 1, + label = "CPD_backbone", + group ='OR{fused_CPD_cyclopropane_bicyclic}', + kinetics = None, +) + +entry( + index = 2, + label = "fused_CPD_cyclopropane_bicyclic", + group = +""" +1 *1 C u0 {2,S} {5,S} {6,S} +2 *2 Cd u0 {1,S} {3,D} {6,S} +3 *3 Cd u0 {2,D} {4,S} +4 *4 Cd u0 {3,S} {5,D} +5 *5 Cd u0 {1,S} {4,D} +6 C u0 {1,S} {2,S} +""", + kinetics = None, +) + +tree( +""" +L1: CPD_backbone + L2: fused_CPD_cyclopropane_bicyclic +""" +) + diff --git a/input/kinetics/families/Cyclopentadiene_scission/rules.py b/input/kinetics/families/Cyclopentadiene_scission/rules.py new file mode 100644 index 0000000000..b3344bdb02 --- /dev/null +++ b/input/kinetics/families/Cyclopentadiene_scission/rules.py @@ -0,0 +1,8 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Cyclopentadiene_scission/rules" +shortDesc = u"Scission of one of the adjacent single bonds in a CPD subunit to form a conjugated singlet carbene" +longDesc = u""" + +""" \ No newline at end of file diff --git a/input/kinetics/families/Cyclopentadiene_scission/training/dictionary.txt b/input/kinetics/families/Cyclopentadiene_scission/training/dictionary.txt new file mode 100644 index 0000000000..e69de29bb2 diff --git a/input/kinetics/families/Cyclopentadiene_scission/training/reactions.py b/input/kinetics/families/Cyclopentadiene_scission/training/reactions.py new file mode 100644 index 0000000000..b8d5f3ca53 --- /dev/null +++ b/input/kinetics/families/Cyclopentadiene_scission/training/reactions.py @@ -0,0 +1,9 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Cyclopentadiene_scission/training" +shortDesc = u"Kinetics used to train group additivity values" +longDesc = u""" +Put kinetic parameters for reactions to use as a training set for fitting +group additivity values in this file. +""" diff --git a/input/kinetics/families/recommended.py b/input/kinetics/families/recommended.py index 5d08162622..6e5078d46c 100644 --- a/input/kinetics/families/recommended.py +++ b/input/kinetics/families/recommended.py @@ -56,4 +56,5 @@ 'Concerted_Intra_Diels_alder_monocyclic_1,2_shiftH':True, 'Intra_2+2_cycloaddition_Cd':True, 'Intra_ene_reaction':True, +'Cyclopentadiene_scission':True, } From 916b0bc82a452d1d208930f250cf893e573ba454 Mon Sep 17 00:00:00 2001 From: zjburas Date: Thu, 12 Jan 2017 18:51:39 -0500 Subject: [PATCH 19/33] Created new reaction family: 6_membered_central_C-C_shift Perfoerms concerted shift of the central C-C bond in a 1,5-unsaturated hexane to between end atoms. Taken from 2003 Miller and Klippenstein Propargyl recombination PES --- .../6_membered_central_C-C_shift/groups.py | 92 +++++++++++++++++++ .../6_membered_central_C-C_shift/rules.py | 12 +++ .../training/dictionary.txt | 0 .../training/reactions.py | 9 ++ input/kinetics/families/recommended.py | 1 + 5 files changed, 114 insertions(+) create mode 100644 input/kinetics/families/6_membered_central_C-C_shift/groups.py create mode 100644 input/kinetics/families/6_membered_central_C-C_shift/rules.py create mode 100644 input/kinetics/families/6_membered_central_C-C_shift/training/dictionary.txt create mode 100644 input/kinetics/families/6_membered_central_C-C_shift/training/reactions.py diff --git a/input/kinetics/families/6_membered_central_C-C_shift/groups.py b/input/kinetics/families/6_membered_central_C-C_shift/groups.py new file mode 100644 index 0000000000..c3fb46f554 --- /dev/null +++ b/input/kinetics/families/6_membered_central_C-C_shift/groups.py @@ -0,0 +1,92 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "6_membered_central_C-C_shift/groups" +shortDesc = u"Concerted shift of the central C-C bond in an 1,5-unsaturated hexane to between the end atoms" +longDesc = u""" +Taken from: + +Miller, J. A.; Klippenstein, S. J., The Recombination of Propargyl Radicals and Other Reactions on a C6H6 Potential. +J. Phys. Chem. A 2003, 107, 7783-7799. +""" + +template(reactants=["1_5_unsaturated_hexane"], products=["1_5_unsaturated_hexane"], ownReverse=True) + +recipe(actions=[ + ['BREAK_BOND', '*3', 1, '*4'], + ['CHANGE_BOND', '*1', -1, '*2'], + ['CHANGE_BOND', '*5', -1, '*6'], + ['CHANGE_BOND', '*2', 1, '*3'], + ['CHANGE_BOND', '*4', 1, '*5'], + ['FORM_BOND', '*1', 1, '*6'], +]) + +entry( + index = 1, + label = "1_5_unsaturated_hexane", + group= + """ + 1 *3 C u0 {2,S} {3,[S,D]} + 2 *4 C u0 {1,S} {4,[S,D]} + 3 *2 C u0 {1,[S,D]} {5,[D,T]} + 4 *5 C u0 {2,[S,D]} {6,[D,T]} + 5 *1 C u0 {3,[D,T]} + 6 *6 C u0 {4,[D,T]} + """, + kinetics = None, +) + +entry( + index = 2, + label = "1_5_hexadiyne", + group= +""" +1 *3 C u0 {2,S} {3,S} +2 *4 C u0 {1,S} {4,S} +3 *2 Ct u0 {1,S} {5,T} +4 *5 Ct u0 {2,S} {6,T} +5 *1 Ct u0 {3,T} +6 *6 Ct u0 {4,T} +""", + kinetics = None, +) + +entry( + index = 2, + label = "1_2_4_5_hexatetraene", + group= +""" +1 *3 Cd u0 {2,S} {3,D} +2 *4 Cd u0 {1,S} {4,D} +3 *2 Cdd u0 {1,D} {5,D} +4 *5 Cdd u0 {2,D} {6,D} +5 *1 C u0 {3,D} +6 *6 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 2, + label = "1_5_hexadiene", + group= +""" +1 *3 C u0 {2,S} {3,S} +2 *4 C u0 {1,S} {4,S} +3 *2 Cd u0 {1,S} {5,D} +4 *5 Cd u0 {2,S} {6,D} +5 *1 C u0 {3,D} +6 *6 C u0 {4,D} +""", + kinetics = None, +) + +tree( +""" +L1: 1_5_unsaturated_hexane + L2: 1_5_hexadiyne + L2: 1_2_4_5_hexatetraene + L2: 1_5_hexadiene +""" +) + diff --git a/input/kinetics/families/6_membered_central_C-C_shift/rules.py b/input/kinetics/families/6_membered_central_C-C_shift/rules.py new file mode 100644 index 0000000000..e4c3811d12 --- /dev/null +++ b/input/kinetics/families/6_membered_central_C-C_shift/rules.py @@ -0,0 +1,12 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "6_membered_central_C-C_shift/rules" +shortDesc = u"Concerted shift of the central C-C bond in an 1,5-unsaturated hexane to between the end atoms" +longDesc = u""" +Taken from: + +Miller, J. A.; Klippenstein, S. J., The Recombination of Propargyl Radicals and Other Reactions on a C6H6 Potential. +J. Phys. Chem. A 2003, 107, 7783-7799. +""" + diff --git a/input/kinetics/families/6_membered_central_C-C_shift/training/dictionary.txt b/input/kinetics/families/6_membered_central_C-C_shift/training/dictionary.txt new file mode 100644 index 0000000000..e69de29bb2 diff --git a/input/kinetics/families/6_membered_central_C-C_shift/training/reactions.py b/input/kinetics/families/6_membered_central_C-C_shift/training/reactions.py new file mode 100644 index 0000000000..7d621c2bbd --- /dev/null +++ b/input/kinetics/families/6_membered_central_C-C_shift/training/reactions.py @@ -0,0 +1,9 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "6_membered_central_C-C_shift/training" +shortDesc = u"Kinetics used to train group additivity values" +longDesc = u""" +Put kinetic parameters for reactions to use as a training set for fitting +group additivity values in this file. +""" \ No newline at end of file diff --git a/input/kinetics/families/recommended.py b/input/kinetics/families/recommended.py index 6e5078d46c..a4f7a40040 100644 --- a/input/kinetics/families/recommended.py +++ b/input/kinetics/families/recommended.py @@ -57,4 +57,5 @@ 'Intra_2+2_cycloaddition_Cd':True, 'Intra_ene_reaction':True, 'Cyclopentadiene_scission':True, +'6_membered_central_C-C_shift':True } From 09f20cdbec09d39ed0ac81a9bec567fce2937d01 Mon Sep 17 00:00:00 2001 From: zjburas Date: Sat, 14 Jan 2017 15:07:01 -0500 Subject: [PATCH 20/33] Added 8 new reaction families from 2003 Miller Propargyl recombination PES to ChemDraw summary of reaction families in RMG --- families/rmg families.pdf | Bin 46594 -> 56078 bytes families/rmg_reaction_families_3.cdx | Bin 27385 -> 28536 bytes families/rmg_reaction_families_5.cdx | Bin 0 -> 24940 bytes 3 files changed, 0 insertions(+), 0 deletions(-) create mode 100644 families/rmg_reaction_families_5.cdx diff --git a/families/rmg families.pdf b/families/rmg families.pdf index ccc002c74024ca89386be14aa97a2c4b0505c05a..ce535e97d61ae2177da4666d8ebbe7481aebae1a 100644 GIT binary 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21/33] Added training reactions for 8 new reaction families from TST calculations on 2003 Miller and Klippenstein Propargyl Recombination PES --- .../training/dictionary.txt | 28 +++++ .../training/reactions.py | 16 ++- .../training/dictionary.txt | 28 +++++ .../training/reactions.py | 16 ++- .../training/dictionary.txt | 28 +++++ .../training/reactions.py | 15 +++ .../training/dictionary.txt | 28 +++++ .../training/reactions.py | 15 +++ .../training/dictionary.txt | 28 +++++ .../training/reactions.py | 15 +++ .../training/dictionary.txt | 56 +++++++++ .../training/reactions.py | 28 +++++ .../training/dictionary.txt | 92 +++++++++----- .../Intra_ene_reaction/training/reactions.py | 15 +++ .../training/dictionary.txt | 112 ++++++++++++++++++ .../training/reactions.py | 54 +++++++++ 16 files changed, 540 insertions(+), 34 deletions(-) diff --git a/input/kinetics/families/6_membered_central_C-C_shift/training/dictionary.txt b/input/kinetics/families/6_membered_central_C-C_shift/training/dictionary.txt index e69de29bb2..fa0848c757 100644 --- a/input/kinetics/families/6_membered_central_C-C_shift/training/dictionary.txt +++ b/input/kinetics/families/6_membered_central_C-C_shift/training/dictionary.txt @@ -0,0 +1,28 @@ +C6H6 +1 *3 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *4 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 *2 C u0 p0 c0 {1,S} {5,T} +4 *5 C u0 p0 c0 {2,S} {6,T} +5 *1 C u0 p0 c0 {3,T} {11,S} +6 *6 C u0 p0 c0 {4,T} {12,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 {5,S} +12 H u0 p0 c0 {6,S} + +C6H6-2 +1 *1 C u0 p0 c0 {2,S} {5,D} {7,S} +2 *6 C u0 p0 c0 {1,S} {6,D} {8,S} +3 *3 C u0 p0 c0 {5,D} {9,S} {10,S} +4 *4 C u0 p0 c0 {6,D} {11,S} {12,S} +5 *2 C u0 p0 c0 {1,D} {3,D} +6 *5 C u0 p0 c0 {2,D} {4,D} +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 {4,S} +12 H u0 p0 c0 {4,S} + diff --git a/input/kinetics/families/6_membered_central_C-C_shift/training/reactions.py b/input/kinetics/families/6_membered_central_C-C_shift/training/reactions.py index 7d621c2bbd..c63eee54ee 100644 --- a/input/kinetics/families/6_membered_central_C-C_shift/training/reactions.py +++ b/input/kinetics/families/6_membered_central_C-C_shift/training/reactions.py @@ -6,4 +6,18 @@ longDesc = u""" Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. -""" \ No newline at end of file +""" + +entry( + index = 1, + label = "C6H6 <=> C6H6-2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.873e+11, 's^-1'), n=0.278, Ea=(35.198, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: 2003_Miller_Propargyl_Recomb_High_P""", + longDesc = +u""" +Taken from entry: I <=> II +""", +) + diff --git a/input/kinetics/families/Concerted_Intra_Diels_alder_monocyclic_1,2_shiftH/training/dictionary.txt b/input/kinetics/families/Concerted_Intra_Diels_alder_monocyclic_1,2_shiftH/training/dictionary.txt index e69de29bb2..ff845e0e3f 100644 --- a/input/kinetics/families/Concerted_Intra_Diels_alder_monocyclic_1,2_shiftH/training/dictionary.txt +++ b/input/kinetics/families/Concerted_Intra_Diels_alder_monocyclic_1,2_shiftH/training/dictionary.txt @@ -0,0 +1,28 @@ +C6H6 +1 *3 C u0 p0 c0 {2,S} {3,D} {7,S} +2 *2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 *4 C u0 p0 c0 {1,D} {5,S} {9,S} +4 *1 C u0 p0 c0 {2,D} {10,S} {11,S} +5 *5 C u0 p0 c0 {3,S} {6,T} +6 *6 C u0 p0 c0 {5,T} {12,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} +12 *7 H u0 p0 c0 {6,S} + +C6H6-2 +1 *1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 *3 C u0 p0 c0 {2,D} {4,S} {10,S} +4 *4 C u0 p0 c0 {3,S} {5,D} {11,S} +5 *5 C u0 p0 c0 {4,D} {6,S} {12,S} +6 *6 C u0 p1 c0 {1,S} {5,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 {4,S} +12 *7 H u0 p0 c0 {5,S} + diff --git a/input/kinetics/families/Concerted_Intra_Diels_alder_monocyclic_1,2_shiftH/training/reactions.py b/input/kinetics/families/Concerted_Intra_Diels_alder_monocyclic_1,2_shiftH/training/reactions.py index 3ab2a74ba5..9641d9db3b 100644 --- a/input/kinetics/families/Concerted_Intra_Diels_alder_monocyclic_1,2_shiftH/training/reactions.py +++ b/input/kinetics/families/Concerted_Intra_Diels_alder_monocyclic_1,2_shiftH/training/reactions.py @@ -6,4 +6,18 @@ longDesc = u""" Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. -""" \ No newline at end of file +""" + +entry( + index = 1, + label = "C6H6 <=> C6H6-2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.994e+12, 's^-1'), n=0.197, Ea=(51.841, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: 2003_Miller_Propargyl_Recomb_High_P""", + longDesc = +u""" +Taken from entry: VIII <=> IX +""", +) + diff --git a/input/kinetics/families/Cyclopentadiene_scission/training/dictionary.txt b/input/kinetics/families/Cyclopentadiene_scission/training/dictionary.txt index e69de29bb2..2b24cd12c4 100644 --- a/input/kinetics/families/Cyclopentadiene_scission/training/dictionary.txt +++ b/input/kinetics/families/Cyclopentadiene_scission/training/dictionary.txt @@ -0,0 +1,28 @@ +C6H6 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {5,D} +4 *5 C u0 p0 c0 {1,S} {6,D} {10,S} +5 *3 C u0 p0 c0 {3,D} {6,S} {12,S} +6 *4 C u0 p0 c0 {4,D} {5,S} {11,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 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {5,S} + +C6H6-2 +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {9,S} +3 *5 C u0 p0 c0 {2,D} {4,S} {10,S} +4 *4 C u0 p0 c0 {3,S} {5,D} {11,S} +5 *3 C u0 p0 c0 {4,D} {6,S} {12,S} +6 *2 C u0 p1 c0 {1,S} {5,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 {4,S} +12 H u0 p0 c0 {5,S} + diff --git a/input/kinetics/families/Cyclopentadiene_scission/training/reactions.py b/input/kinetics/families/Cyclopentadiene_scission/training/reactions.py index b8d5f3ca53..cddb72da67 100644 --- a/input/kinetics/families/Cyclopentadiene_scission/training/reactions.py +++ b/input/kinetics/families/Cyclopentadiene_scission/training/reactions.py @@ -7,3 +7,18 @@ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ + + +entry( + index = 1, + label = "C6H6 <=> C6H6-2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.45e+12, 's^-1'), n=0.194, Ea=(32.274, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: 2003_Miller_Propargyl_Recomb_High_P""", + longDesc = +u""" +Taken from entry: B <=> IX +""", +) + diff --git a/input/kinetics/families/Intra_2+2_cycloaddition_Cd/training/dictionary.txt b/input/kinetics/families/Intra_2+2_cycloaddition_Cd/training/dictionary.txt index e69de29bb2..db9deefe16 100644 --- a/input/kinetics/families/Intra_2+2_cycloaddition_Cd/training/dictionary.txt +++ b/input/kinetics/families/Intra_2+2_cycloaddition_Cd/training/dictionary.txt @@ -0,0 +1,28 @@ +C6H6 +1 *2 C u0 p0 c0 {2,S} {5,D} {7,S} +2 *4 C u0 p0 c0 {1,S} {6,D} {8,S} +3 C u0 p0 c0 {5,D} {9,S} {10,S} +4 C u0 p0 c0 {6,D} {11,S} {12,S} +5 *1 C u0 p0 c0 {1,D} {3,D} +6 *3 C u0 p0 c0 {2,D} {4,D} +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 {4,S} +12 H u0 p0 c0 {4,S} + +C6H6-2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,D} +2 *3 C u0 p0 c0 {1,S} {4,S} {6,D} +3 *2 C u0 p0 c0 {1,S} {4,D} {7,S} +4 *4 C u0 p0 c0 {2,S} {3,D} {8,S} +5 C u0 p0 c0 {1,D} {9,S} {10,S} +6 C u0 p0 c0 {2,D} {11,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} + diff --git a/input/kinetics/families/Intra_2+2_cycloaddition_Cd/training/reactions.py b/input/kinetics/families/Intra_2+2_cycloaddition_Cd/training/reactions.py index e843f9cbf6..9f9807ae65 100644 --- a/input/kinetics/families/Intra_2+2_cycloaddition_Cd/training/reactions.py +++ b/input/kinetics/families/Intra_2+2_cycloaddition_Cd/training/reactions.py @@ -7,3 +7,18 @@ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ + + +entry( + index = 1, + label = "C6H6 <=> C6H6-2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.606e+11, 's^-1'), n=0.285, Ea=(29.433, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: 2003_Miller_Propargyl_Recomb_High_P""", + longDesc = +u""" +Taken from entry: II <=> III +""", +) + diff --git a/input/kinetics/families/Intra_5_membered_conjugated_C=C_C=C_addition/training/dictionary.txt b/input/kinetics/families/Intra_5_membered_conjugated_C=C_C=C_addition/training/dictionary.txt index e69de29bb2..a07541a49a 100644 --- a/input/kinetics/families/Intra_5_membered_conjugated_C=C_C=C_addition/training/dictionary.txt +++ b/input/kinetics/families/Intra_5_membered_conjugated_C=C_C=C_addition/training/dictionary.txt @@ -0,0 +1,28 @@ +C6H6 +1 *4 C u0 p0 c0 {2,S} {5,D} {7,S} +2 *3 C u0 p0 c0 {1,S} {6,D} {8,S} +3 *1 C u0 p0 c0 {5,D} {9,S} {10,S} +4 C u0 p0 c0 {6,D} {11,S} {12,S} +5 *5 C u0 p0 c0 {1,D} {3,D} +6 *2 C u0 p0 c0 {2,D} {4,D} +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 {4,S} +12 H u0 p0 c0 {4,S} + +C6H6-2 +1 *1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {5,D} +3 *3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 *4 C u0 p0 c0 {3,D} {6,S} {10,S} +5 C u0 p0 c0 {2,D} {11,S} {12,S} +6 *5 C u0 p1 c0 {1,S} {4,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 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + diff --git a/input/kinetics/families/Intra_5_membered_conjugated_C=C_C=C_addition/training/reactions.py b/input/kinetics/families/Intra_5_membered_conjugated_C=C_C=C_addition/training/reactions.py index fb46bff765..6eefb4119c 100644 --- a/input/kinetics/families/Intra_5_membered_conjugated_C=C_C=C_addition/training/reactions.py +++ b/input/kinetics/families/Intra_5_membered_conjugated_C=C_C=C_addition/training/reactions.py @@ -8,3 +8,18 @@ group additivity values in this file. """ + + +entry( + index = 1, + label = "C6H6 <=> C6H6-2", + degeneracy = 1, + kinetics = Arrhenius(A=(6.056e+11, 's^-1'), n=0.183, Ea=(38.65, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: 2003_Miller_Propargyl_Recomb_High_P""", + longDesc = +u""" +Taken from entry: II <=> A +""", +) + diff --git a/input/kinetics/families/Intra_Diels_alder_monocyclic/training/dictionary.txt b/input/kinetics/families/Intra_Diels_alder_monocyclic/training/dictionary.txt index e69de29bb2..df92988b33 100644 --- a/input/kinetics/families/Intra_Diels_alder_monocyclic/training/dictionary.txt +++ b/input/kinetics/families/Intra_Diels_alder_monocyclic/training/dictionary.txt @@ -0,0 +1,56 @@ +C6H6-4 +1 *6 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {5,D} +4 *5 C u0 p0 c0 {1,S} {6,D} {10,S} +5 *3 C u0 p0 c0 {3,D} {6,S} {11,S} +6 *4 C u0 p0 c0 {4,D} {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 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} + +C6H6 +1 *3 C u0 p0 c0 {2,S} {3,D} {7,S} +2 *2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 *4 C u0 p0 c0 {1,D} {5,S} {9,S} +4 *1 C u0 p0 c0 {2,D} {10,S} {11,S} +5 *5 C u0 p0 c0 {3,S} {6,T} +6 *6 C u0 p0 c0 {5,T} {12,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} +12 H u0 p0 c0 {6,S} + +C6H6-2 +1 *1 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 *3 C u0 p0 c0 {2,D} {5,S} {10,S} +4 *6 C u0 p0 c0 {1,S} {6,D} {11,S} +5 *4 C u0 p0 c0 {3,S} {6,D} {12,S} +6 *5 C u0 p0 c0 {4,D} {5,D} +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 {4,S} +12 H u0 p0 c0 {5,S} + +C6H6-3 +1 *2 C u0 p0 c0 {2,S} {3,S} {6,D} +2 *3 C u0 p0 c0 {1,S} {4,D} {7,S} +3 *6 C u0 p0 c0 {1,S} {5,D} {10,S} +4 *4 C u0 p0 c0 {2,D} {5,S} {8,S} +5 *5 C u0 p0 c0 {3,D} {4,S} {9,S} +6 *1 C u0 p0 c0 {1,D} {11,S} {12,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} + diff --git a/input/kinetics/families/Intra_Diels_alder_monocyclic/training/reactions.py b/input/kinetics/families/Intra_Diels_alder_monocyclic/training/reactions.py index 60249dc0f2..65a1b9c17f 100644 --- a/input/kinetics/families/Intra_Diels_alder_monocyclic/training/reactions.py +++ b/input/kinetics/families/Intra_Diels_alder_monocyclic/training/reactions.py @@ -7,3 +7,31 @@ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ + + +entry( + index = 1, + label = "C6H6 <=> C6H6-2", + degeneracy = 1, + kinetics = Arrhenius(A=(3.587e+11, 's^-1'), n=0.108, Ea=(37.209, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: 2003_Miller_Propargyl_Recomb_High_P""", + longDesc = +u""" +Taken from entry: VIII <=> X +""", +) + +entry( + index = 2, + label = "C6H6-3 <=> C6H6-4", + degeneracy = 1, + kinetics = Arrhenius(A=(1.012e+13, 's^-1'), n=0.1, Ea=(41.203, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: 2003_Miller_Propargyl_Recomb_High_P""", + longDesc = +u""" +Taken from entry: IV <=> B +""", +) + diff --git a/input/kinetics/families/Intra_ene_reaction/training/dictionary.txt b/input/kinetics/families/Intra_ene_reaction/training/dictionary.txt index a9fac39494..b31e1be083 100644 --- a/input/kinetics/families/Intra_ene_reaction/training/dictionary.txt +++ b/input/kinetics/families/Intra_ene_reaction/training/dictionary.txt @@ -36,6 +36,20 @@ multiplicity 2 15 H u0 p0 c0 {7,S} 16 H u0 p0 c0 {7,S} +C6H6 +1 *4 C u0 p0 c0 {2,S} {5,D} {7,S} +2 *3 C u0 p0 c0 {1,S} {6,D} {8,S} +3 *1 C u0 p0 c0 {5,D} {9,S} {10,S} +4 C u0 p0 c0 {6,D} {11,S} {12,S} +5 *5 C u0 p0 c0 {1,D} {3,D} +6 *2 C u0 p0 c0 {2,D} {4,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 *6 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + C7H9-4 multiplicity 2 1 C u0 p0 c0 {3,S} {7,S} {9,S} {10,S} @@ -55,24 +69,24 @@ multiplicity 2 15 H u0 p0 c0 {7,S} 16 H u0 p0 c0 {7,S} -C9H8 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} -2 *5 C u0 p0 c0 {1,S} {5,D} {6,S} -3 *2 C u0 p0 c0 {1,S} {7,D} {11,S} -4 C u0 p0 c0 {1,S} {8,D} {12,S} -5 *4 C u0 p0 c0 {2,D} {7,S} {13,S} -6 C u0 p0 c0 {2,S} {9,D} {15,S} -7 *3 C u0 p0 c0 {3,D} {5,S} {14,S} -8 C u0 p0 c0 {4,D} {9,S} {17,S} -9 C u0 p0 c0 {6,D} {8,S} {16,S} -10 *6 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {3,S} +C7H9-2 +multiplicity 2 +1 *2 C u0 p0 c0 {3,S} {4,S} {8,S} {11,S} +2 C u0 p0 c0 {3,S} {7,S} {9,S} {10,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {5,D} +4 *3 C u0 p0 c0 {1,S} {6,D} {12,S} +5 *5 C u0 p0 c0 {3,D} {6,S} {13,S} +6 *4 C u0 p0 c0 {4,D} {5,S} {14,S} +7 C u1 p0 c0 {2,S} {15,S} {16,S} +8 *6 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 {1,S} 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {9,S} -17 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} C7H9-3 multiplicity 2 @@ -93,22 +107,36 @@ multiplicity 2 15 H u0 p0 c0 {7,S} 16 H u0 p0 c0 {7,S} -C7H9-2 -multiplicity 2 -1 *2 C u0 p0 c0 {3,S} {4,S} {8,S} {11,S} -2 C u0 p0 c0 {3,S} {7,S} {9,S} {10,S} -3 *1 C u0 p0 c0 {1,S} {2,S} {5,D} -4 *3 C u0 p0 c0 {1,S} {6,D} {12,S} -5 *5 C u0 p0 c0 {3,D} {6,S} {13,S} -6 *4 C u0 p0 c0 {4,D} {5,S} {14,S} -7 C u1 p0 c0 {2,S} {15,S} {16,S} -8 *6 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 {1,S} +C6H6-2 +1 *3 C u0 p0 c0 {2,S} {3,D} {7,S} +2 *2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 *4 C u0 p0 c0 {1,D} {5,S} {9,S} +4 C u0 p0 c0 {2,D} {10,S} {11,S} +5 *5 C u0 p0 c0 {3,S} {6,T} +6 *1 C u0 p0 c0 {5,T} {12,S} +7 H u0 p0 c0 {1,S} +8 *6 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} +12 H u0 p0 c0 {6,S} + +C9H8 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 *5 C u0 p0 c0 {1,S} {5,D} {6,S} +3 *2 C u0 p0 c0 {1,S} {7,D} {11,S} +4 C u0 p0 c0 {1,S} {8,D} {12,S} +5 *4 C u0 p0 c0 {2,D} {7,S} {13,S} +6 C u0 p0 c0 {2,S} {9,D} {15,S} +7 *3 C u0 p0 c0 {3,D} {5,S} {14,S} +8 C u0 p0 c0 {4,D} {9,S} {17,S} +9 C u0 p0 c0 {6,D} {8,S} {16,S} +10 *6 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {8,S} diff --git a/input/kinetics/families/Intra_ene_reaction/training/reactions.py b/input/kinetics/families/Intra_ene_reaction/training/reactions.py index 93ad5e1bb3..041101c9a2 100644 --- a/input/kinetics/families/Intra_ene_reaction/training/reactions.py +++ b/input/kinetics/families/Intra_ene_reaction/training/reactions.py @@ -50,3 +50,18 @@ """, ) + + +entry( + index = 4, + label = "C6H6 <=> C6H6-2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.086e+09, 's^-1'), n=1.038, Ea=(39.326, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: 2003_Miller_Propargyl_Recomb_High_P""", + longDesc = +u""" +Taken from entry: II <=> VIII +""", +) + diff --git a/input/kinetics/families/Singlet_Carbene_Disproportionation/training/dictionary.txt b/input/kinetics/families/Singlet_Carbene_Disproportionation/training/dictionary.txt index e69de29bb2..a0120f0311 100644 --- a/input/kinetics/families/Singlet_Carbene_Disproportionation/training/dictionary.txt +++ b/input/kinetics/families/Singlet_Carbene_Disproportionation/training/dictionary.txt @@ -0,0 +1,112 @@ +C6H6 +1 *2 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {5,D} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {6,S} {10,S} +5 C u0 p0 c0 {2,D} {11,S} {12,S} +6 *1 C u0 p1 c0 {1,S} {4,S} +7 *3 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 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +C6H6-4 +1 *2 C u0 p0 c0 {2,S} {6,D} {8,S} +2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {4,S} {11,S} +4 C u0 p0 c0 {3,S} {5,D} {10,S} +5 C u0 p0 c0 {4,D} {6,S} {12,S} +6 *1 C u0 p0 c0 {1,D} {5,S} {7,S} +7 *3 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} + +C6H6-5 +1 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {5,S} {10,S} +4 *1 C u0 p0 c0 {1,S} {6,D} {11,S} +5 C u0 p0 c0 {3,S} {6,D} {12,S} +6 *2 C u0 p0 c0 {4,D} {5,D} +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 *3 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} + +C6H6-6 +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 C u0 p0 c0 {3,S} {5,D} {11,S} +5 *2 C u0 p0 c0 {4,D} {6,S} {12,S} +6 *1 C u0 p1 c0 {1,S} {5,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 {4,S} +12 *3 H u0 p0 c0 {5,S} + +C6H6-7 +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,D} {9,S} +3 C u0 p0 c0 {1,S} {6,D} {10,S} +4 C u0 p0 c0 {2,D} {5,S} {11,S} +5 *1 C u0 p0 c0 {4,S} {6,D} {12,S} +6 *2 C u0 p0 c0 {3,D} {5,D} +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 {4,S} +12 *3 H u0 p0 c0 {5,S} + +C6H6-2 +1 C u0 p0 c0 {2,S} {3,S} {6,D} +2 *2 C u0 p0 c0 {1,S} {5,D} {8,S} +3 C u0 p0 c0 {1,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {5,S} {10,S} +5 *1 C u0 p0 c0 {2,D} {4,S} {7,S} +6 C u0 p0 c0 {1,D} {11,S} {12,S} +7 *3 H u0 p0 c0 {5,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 {6,S} +12 H u0 p0 c0 {6,S} + +C6H6-3 +1 *2 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} {11,S} +4 C u0 p0 c0 {3,S} {5,D} {10,S} +5 C u0 p0 c0 {4,D} {6,S} {12,S} +6 *1 C u0 p1 c0 {1,S} {5,S} +7 *3 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 {4,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} + +C6H6-8 +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,D} {9,S} +3 C u0 p0 c0 {1,S} {5,D} {10,S} +4 *2 C u0 p0 c0 {2,D} {6,S} {11,S} +5 C u0 p0 c0 {3,D} {6,S} {12,S} +6 *1 C u0 p1 c0 {4,S} {5,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 *3 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} + diff --git a/input/kinetics/families/Singlet_Carbene_Disproportionation/training/reactions.py b/input/kinetics/families/Singlet_Carbene_Disproportionation/training/reactions.py index 0c6e75a08f..e0268d0a08 100644 --- a/input/kinetics/families/Singlet_Carbene_Disproportionation/training/reactions.py +++ b/input/kinetics/families/Singlet_Carbene_Disproportionation/training/reactions.py @@ -8,3 +8,57 @@ group additivity values in this file. """ + + +entry( + index = 1, + label = "C6H6 <=> C6H6-2", + degeneracy = 1, + kinetics = Arrhenius(A=(8.067e+10, 's^-1'), n=0.649, Ea=(8.03, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: 2003_Miller_Propargyl_Recomb_High_P""", + longDesc = +u""" +Taken from entry: A <=> IV +""", +) + +entry( + index = 2, + label = "C6H6-3 <=> C6H6-4", + degeneracy = 1, + kinetics = Arrhenius(A=(1.454e+12, 's^-1'), n=0.178, Ea=(0.205, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: 2003_Miller_Propargyl_Recomb_High_P""", + longDesc = +u""" +Taken from entry: IX <=> VII +""", +) + +entry( + index = 3, + label = "C6H6-5 <=> C6H6-6", + degeneracy = 1, + kinetics = Arrhenius(A=(1.865e+11, 's^-1'), n=0.577, Ea=(29.169, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: 2003_Miller_Propargyl_Recomb_High_P""", + longDesc = +u""" +Taken from entry: X <=> IX +""", +) + +entry( + index = 4, + label = "C6H6-7 <=> C6H6-8", + degeneracy = 1, + kinetics = Arrhenius(A=(3.355e+12, 's^-1'), n=0.294, Ea=(35.954, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: 2003_Miller_Propargyl_Recomb_High_P""", + longDesc = +u""" +Taken from entry: X <=> XI +""", +) + From d111464c3a526e7ab3599d382cbd9ee7ee99b98a Mon Sep 17 00:00:00 2001 From: zjburas Date: Thu, 19 Jan 2017 23:35:56 -0500 Subject: [PATCH 22/33] Added more taining reactions from 2003 Miller Propargyl Recombination surface in reverse direction --- .../training/dictionary.txt | 28 +++++++++++++++++++ .../training/reactions.py | 15 ++++++++++ .../training/dictionary.txt | 28 +++++++++++++++++++ .../Intra_ene_reaction/training/reactions.py | 15 ++++++++++ 4 files changed, 86 insertions(+) diff --git a/input/kinetics/families/6_membered_central_C-C_shift/training/dictionary.txt b/input/kinetics/families/6_membered_central_C-C_shift/training/dictionary.txt index fa0848c757..8abfdd0d64 100644 --- a/input/kinetics/families/6_membered_central_C-C_shift/training/dictionary.txt +++ b/input/kinetics/families/6_membered_central_C-C_shift/training/dictionary.txt @@ -1,3 +1,17 @@ +C6H6-4 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *6 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 *2 C u0 p0 c0 {1,S} {5,T} +4 *5 C u0 p0 c0 {2,S} {6,T} +5 *3 C u0 p0 c0 {3,T} {11,S} +6 *4 C u0 p0 c0 {4,T} {12,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 {5,S} +12 H u0 p0 c0 {6,S} + C6H6 1 *3 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} 2 *4 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} @@ -26,3 +40,17 @@ C6H6-2 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} +C6H6-3 +1 *3 C u0 p0 c0 {2,S} {5,D} {7,S} +2 *4 C u0 p0 c0 {1,S} {6,D} {8,S} +3 *1 C u0 p0 c0 {5,D} {9,S} {10,S} +4 *6 C u0 p0 c0 {6,D} {11,S} {12,S} +5 *2 C u0 p0 c0 {1,D} {3,D} +6 *5 C u0 p0 c0 {2,D} {4,D} +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 {4,S} +12 H u0 p0 c0 {4,S} + diff --git a/input/kinetics/families/6_membered_central_C-C_shift/training/reactions.py b/input/kinetics/families/6_membered_central_C-C_shift/training/reactions.py index c63eee54ee..ba1175c776 100644 --- a/input/kinetics/families/6_membered_central_C-C_shift/training/reactions.py +++ b/input/kinetics/families/6_membered_central_C-C_shift/training/reactions.py @@ -21,3 +21,18 @@ """, ) + + +entry( + index = 2, + label = "C6H6-3 <=> C6H6-4", + degeneracy = 1, + kinetics = Arrhenius(A=(4.724e+11, 's^-1'), n=0.203, Ea=(39.984, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: 2003_Miller_Propargyl_Recomb_High_P_reverse""", + longDesc = +u""" +Taken from entry: II <=> I +""", +) + diff --git a/input/kinetics/families/Intra_ene_reaction/training/dictionary.txt b/input/kinetics/families/Intra_ene_reaction/training/dictionary.txt index b31e1be083..7f94ed9e7b 100644 --- a/input/kinetics/families/Intra_ene_reaction/training/dictionary.txt +++ b/input/kinetics/families/Intra_ene_reaction/training/dictionary.txt @@ -50,6 +50,20 @@ C6H6 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} +C6H6-4 +1 *5 C u0 p0 c0 {2,S} {5,D} {7,S} +2 *4 C u0 p0 c0 {1,S} {6,D} {8,S} +3 C u0 p0 c0 {5,D} {10,S} {11,S} +4 *2 C u0 p0 c0 {6,D} {9,S} {12,S} +5 *1 C u0 p0 c0 {1,D} {3,D} +6 *3 C u0 p0 c0 {2,D} {4,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 *6 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} + C7H9-4 multiplicity 2 1 C u0 p0 c0 {3,S} {7,S} {9,S} {10,S} @@ -121,6 +135,20 @@ C6H6-2 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {6,S} +C6H6-3 +1 *5 C u0 p0 c0 {2,S} {3,D} {7,S} +2 *1 C u0 p0 c0 {1,S} {4,D} {8,S} +3 *4 C u0 p0 c0 {1,D} {5,S} {9,S} +4 C u0 p0 c0 {2,D} {10,S} {11,S} +5 *3 C u0 p0 c0 {3,S} {6,T} +6 *2 C u0 p0 c0 {5,T} {12,S} +7 H u0 p0 c0 {1,S} +8 *6 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} +12 H u0 p0 c0 {6,S} + C9H8 1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} 2 *5 C u0 p0 c0 {1,S} {5,D} {6,S} diff --git a/input/kinetics/families/Intra_ene_reaction/training/reactions.py b/input/kinetics/families/Intra_ene_reaction/training/reactions.py index 041101c9a2..d4c3d5ff58 100644 --- a/input/kinetics/families/Intra_ene_reaction/training/reactions.py +++ b/input/kinetics/families/Intra_ene_reaction/training/reactions.py @@ -65,3 +65,18 @@ """, ) + + +entry( + index = 5, + label = "C6H6-3 <=> C6H6-4", + degeneracy = 1, + kinetics = Arrhenius(A=(4.697e+08, 's^-1'), n=1.15, Ea=(52.158, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: 2003_Miller_Propargyl_Recomb_High_P_reverse""", + longDesc = +u""" +Taken from entry: VIII <=> II +""", +) + From 035b4189ca458f4b6942898ce9c7b06caa3a252a Mon Sep 17 00:00:00 2001 From: zjburas Date: Sat, 21 Jan 2017 10:44:12 -0500 Subject: [PATCH 23/33] Changed name of new Singlet_Carbene_Disproportionation familiy to Singlet_Carbene_Intra_Disproportionation --- families/rmg families.pdf | Bin 56078 -> 55862 bytes families/rmg_reaction_families_5.cdx | Bin 24940 -> 25198 bytes .../NIST/dictionary.txt | 0 .../NIST/reactions.py | 8 -------- .../groups.py | 4 ++-- .../rules.py | 2 +- .../training/dictionary.txt | 0 .../training/reactions.py | 2 +- input/kinetics/families/recommended.py | 2 +- 9 files changed, 5 insertions(+), 13 deletions(-) delete mode 100644 input/kinetics/families/Singlet_Carbene_Disproportionation/NIST/dictionary.txt delete mode 100644 input/kinetics/families/Singlet_Carbene_Disproportionation/NIST/reactions.py rename input/kinetics/families/{Singlet_Carbene_Disproportionation => Singlet_Carbene_Intra_Disproportionation}/groups.py (98%) rename input/kinetics/families/{Singlet_Carbene_Disproportionation => Singlet_Carbene_Intra_Disproportionation}/rules.py (81%) rename input/kinetics/families/{Singlet_Carbene_Disproportionation => Singlet_Carbene_Intra_Disproportionation}/training/dictionary.txt (100%) rename input/kinetics/families/{Singlet_Carbene_Disproportionation => Singlet_Carbene_Intra_Disproportionation}/training/reactions.py (96%) diff --git a/families/rmg families.pdf b/families/rmg families.pdf index ce535e97d61ae2177da4666d8ebbe7481aebae1a..e884c07d904e6adc8286250704af635fa7e457bb 100644 GIT binary patch delta 18405 zcmY(qb8uxrw>})(c1~>D_GDt)ws~Uv1QXk~?POxx6DJdMCck;#x?g?w{;~I}UEQ_& zsnxyE&+1NSgKTSo)Syz9lxAXM=0>JEJepfVM&RQDumYS+ZIJ~9S-#mgT9~-n_*$3) z*jT;+xVU(^*;$kTd^{{t05%R@R(6)}04^5we+`^$94xW`Jpd;UFMyq$D_MgKoHyA^ z7Rb)W%FV|nE+r+!DbB{h$;!vaAuhqr%FD^g!^g`bDJ?9>$s;Kt!NteJ$;QUY%E8Gd z#wW(cE6vTzBPPzy&LhPqY``MtXl~)H_YW95=YKvdodA5C|3Ip;e6w)0a<>NXaIh%5 zT6q2!1}BTElao7ukNdwJ;MD$s2e7g6f#5gEKvv)=JS2d@9#YwcKxlM(KoP!dgLWvK z9vT@Eh94~XEM#=`C(^e#BmgrcBn8_Da4d@y3>*fm;1CfVB!-U(>IWx+0U#r=vGIcT z!P$Xq|5U-o#>Jur;9(OMc5`>NFmXUeu--K_Hs1gDxLO*U8z*6!>|2O}8NyJ*-~f)T 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a/input/kinetics/families/Singlet_Carbene_Disproportionation/NIST/dictionary.txt b/input/kinetics/families/Singlet_Carbene_Disproportionation/NIST/dictionary.txt deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/input/kinetics/families/Singlet_Carbene_Disproportionation/NIST/reactions.py b/input/kinetics/families/Singlet_Carbene_Disproportionation/NIST/reactions.py deleted file mode 100644 index 7994a1b296..0000000000 --- a/input/kinetics/families/Singlet_Carbene_Disproportionation/NIST/reactions.py +++ /dev/null @@ -1,8 +0,0 @@ -#!/usr/bin/env python -# encoding: utf-8 - -name = "Singlet_Carbene_Disproportionation/NIST" -shortDesc = u"" -longDesc = u""" - -""" diff --git a/input/kinetics/families/Singlet_Carbene_Disproportionation/groups.py b/input/kinetics/families/Singlet_Carbene_Intra_Disproportionation/groups.py similarity index 98% rename from input/kinetics/families/Singlet_Carbene_Disproportionation/groups.py rename to input/kinetics/families/Singlet_Carbene_Intra_Disproportionation/groups.py index 0253e932e9..657621399e 100644 --- a/input/kinetics/families/Singlet_Carbene_Disproportionation/groups.py +++ b/input/kinetics/families/Singlet_Carbene_Intra_Disproportionation/groups.py @@ -1,7 +1,7 @@ #!/usr/bin/env python # encoding: utf-8 -name = "Singlet_Carbene_Disproportionation/groups" +name = "Singlet_Carbene_Intra_Disproportionation/groups" shortDesc = u"Convert a singlet carbene to a closed-shell molecule through a concerted 1,2-H shift + 1,2-bond formation" longDesc = u""" Reaction site *1 should always be a singlet in this family. @@ -33,7 +33,7 @@ entry( index = 2, label = "singletcarbene", - group = #"OR{CdJ2, CsJ2H, CsJ2C}", + group = """ 1 *1 C u0 p1 """, diff --git a/input/kinetics/families/Singlet_Carbene_Disproportionation/rules.py b/input/kinetics/families/Singlet_Carbene_Intra_Disproportionation/rules.py similarity index 81% rename from input/kinetics/families/Singlet_Carbene_Disproportionation/rules.py rename to input/kinetics/families/Singlet_Carbene_Intra_Disproportionation/rules.py index 994d1a563e..b8a170f5ea 100644 --- a/input/kinetics/families/Singlet_Carbene_Disproportionation/rules.py +++ b/input/kinetics/families/Singlet_Carbene_Intra_Disproportionation/rules.py @@ -1,7 +1,7 @@ #!/usr/bin/env python # encoding: utf-8 -name = "Singlet_Carbene_Disproportionation/rules" +name = "Singlet_Carbene_Intra_Disproportionation/rules" shortDesc = u"Convert a singlet carbene to a closed-shell molecule through a concerted 1,2-H shift + 1,2-bond formation" longDesc = u""" Reaction site *1 should always be a singlet in this family. diff --git a/input/kinetics/families/Singlet_Carbene_Disproportionation/training/dictionary.txt b/input/kinetics/families/Singlet_Carbene_Intra_Disproportionation/training/dictionary.txt similarity index 100% rename from input/kinetics/families/Singlet_Carbene_Disproportionation/training/dictionary.txt rename to input/kinetics/families/Singlet_Carbene_Intra_Disproportionation/training/dictionary.txt diff --git a/input/kinetics/families/Singlet_Carbene_Disproportionation/training/reactions.py b/input/kinetics/families/Singlet_Carbene_Intra_Disproportionation/training/reactions.py similarity index 96% rename from input/kinetics/families/Singlet_Carbene_Disproportionation/training/reactions.py rename to input/kinetics/families/Singlet_Carbene_Intra_Disproportionation/training/reactions.py index e0268d0a08..4a9adec860 100644 --- a/input/kinetics/families/Singlet_Carbene_Disproportionation/training/reactions.py +++ b/input/kinetics/families/Singlet_Carbene_Intra_Disproportionation/training/reactions.py @@ -1,7 +1,7 @@ #!/usr/bin/env python # encoding: utf-8 -name = "Singlet_Carbene_Disproportionation/training" +name = "Singlet_Carbene_Intra_Disproportionation/training" shortDesc = u"Kinetics used to train group additivity values" longDesc = u""" Put kinetic parameters for reactions to use as a training set for fitting diff --git a/input/kinetics/families/recommended.py b/input/kinetics/families/recommended.py index a4f7a40040..6ba4bedfc8 100644 --- a/input/kinetics/families/recommended.py +++ b/input/kinetics/families/recommended.py @@ -50,7 +50,7 @@ 'intra_substitutionS_isomerization':True, 'ketoenol':True, 'lone_electron_pair_bond':True, -'Singlet_Carbene_Disproportionation':True, +'Singlet_Carbene_Intra_Disproportionation':True, 'Intra_5_membered_conjugated_C=C_C=C_addition':True, 'Intra_Diels_alder_monocyclic':True, 'Concerted_Intra_Diels_alder_monocyclic_1,2_shiftH':True, From 1cdb7ad3dfea5577804f4c383e11cc9412069fe5 Mon Sep 17 00:00:00 2001 From: zjburas Date: Wed, 24 May 2017 00:23:11 -0400 Subject: [PATCH 24/33] Updated 2003 Miller Propargyl Recomb High P kinetic training reactions to include hindered rotors for Intermediates I, II, and VIII. Also updated corresponding kinetics library. --- .../training/reactions.py | 4 ++-- .../training/reactions.py | 2 +- .../Intra_2+2_cycloaddition_Cd/training/reactions.py | 2 +- .../training/reactions.py | 2 +- .../training/reactions.py | 2 +- .../Intra_ene_reaction/training/reactions.py | 4 ++-- .../2003_Miller_Propargyl_Recomb_High_P/reactions.py | 12 ++++++------ 7 files changed, 14 insertions(+), 14 deletions(-) diff --git a/input/kinetics/families/6_membered_central_C-C_shift/training/reactions.py b/input/kinetics/families/6_membered_central_C-C_shift/training/reactions.py index ba1175c776..f43d0cbcc3 100644 --- a/input/kinetics/families/6_membered_central_C-C_shift/training/reactions.py +++ b/input/kinetics/families/6_membered_central_C-C_shift/training/reactions.py @@ -12,7 +12,7 @@ index = 1, label = "C6H6 <=> C6H6-2", degeneracy = 1, - kinetics = Arrhenius(A=(1.873e+11, 's^-1'), n=0.278, Ea=(35.198, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(2.30946e+10, 's^-1'), n=0.360276, Ea=(144.706, 'kJ/mol'), T0=(1, 'K')), rank = 3, shortDesc = u"""Training reaction from kinetics library: 2003_Miller_Propargyl_Recomb_High_P""", longDesc = @@ -27,7 +27,7 @@ index = 2, label = "C6H6-3 <=> C6H6-4", degeneracy = 1, - kinetics = Arrhenius(A=(4.724e+11, 's^-1'), n=0.203, Ea=(39.984, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(9.06322e+11, 's^-1'), n=-0.0265989, Ea=(166.561, 'kJ/mol'), T0=(1, 'K')), rank = 3, shortDesc = u"""Training reaction from kinetics library: 2003_Miller_Propargyl_Recomb_High_P_reverse""", longDesc = diff --git a/input/kinetics/families/Concerted_Intra_Diels_alder_monocyclic_1,2_shiftH/training/reactions.py b/input/kinetics/families/Concerted_Intra_Diels_alder_monocyclic_1,2_shiftH/training/reactions.py index 9641d9db3b..12a7515540 100644 --- a/input/kinetics/families/Concerted_Intra_Diels_alder_monocyclic_1,2_shiftH/training/reactions.py +++ b/input/kinetics/families/Concerted_Intra_Diels_alder_monocyclic_1,2_shiftH/training/reactions.py @@ -12,7 +12,7 @@ index = 1, label = "C6H6 <=> C6H6-2", degeneracy = 1, - kinetics = Arrhenius(A=(2.994e+12, 's^-1'), n=0.197, Ea=(51.841, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(2.65505e+13, 's^-1'), n=-0.215087, Ea=(217.397, 'kJ/mol'), T0=(1, 'K')), rank = 3, shortDesc = u"""Training reaction from kinetics library: 2003_Miller_Propargyl_Recomb_High_P""", longDesc = diff --git a/input/kinetics/families/Intra_2+2_cycloaddition_Cd/training/reactions.py b/input/kinetics/families/Intra_2+2_cycloaddition_Cd/training/reactions.py index 9f9807ae65..0891e88a81 100644 --- a/input/kinetics/families/Intra_2+2_cycloaddition_Cd/training/reactions.py +++ b/input/kinetics/families/Intra_2+2_cycloaddition_Cd/training/reactions.py @@ -13,7 +13,7 @@ index = 1, label = "C6H6 <=> C6H6-2", degeneracy = 1, - kinetics = Arrhenius(A=(2.606e+11, 's^-1'), n=0.285, Ea=(29.433, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(4.99998e+11, 's^-1'), n=0.0559095, Ea=(122.413, 'kJ/mol'), T0=(1, 'K')), rank = 3, shortDesc = u"""Training reaction from kinetics library: 2003_Miller_Propargyl_Recomb_High_P""", longDesc = diff --git a/input/kinetics/families/Intra_5_membered_conjugated_C=C_C=C_addition/training/reactions.py b/input/kinetics/families/Intra_5_membered_conjugated_C=C_C=C_addition/training/reactions.py index 6eefb4119c..04c8a2047e 100644 --- a/input/kinetics/families/Intra_5_membered_conjugated_C=C_C=C_addition/training/reactions.py +++ b/input/kinetics/families/Intra_5_membered_conjugated_C=C_C=C_addition/training/reactions.py @@ -14,7 +14,7 @@ index = 1, label = "C6H6 <=> C6H6-2", degeneracy = 1, - kinetics = Arrhenius(A=(6.056e+11, 's^-1'), n=0.183, Ea=(38.65, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(1.16177e+12, 's^-1'), n=-0.0456701, Ea=(160.977, 'kJ/mol'), T0=(1, 'K')), rank = 3, shortDesc = u"""Training reaction from kinetics library: 2003_Miller_Propargyl_Recomb_High_P""", longDesc = diff --git a/input/kinetics/families/Intra_Diels_alder_monocyclic/training/reactions.py b/input/kinetics/families/Intra_Diels_alder_monocyclic/training/reactions.py index 65a1b9c17f..5247a57236 100644 --- a/input/kinetics/families/Intra_Diels_alder_monocyclic/training/reactions.py +++ b/input/kinetics/families/Intra_Diels_alder_monocyclic/training/reactions.py @@ -13,7 +13,7 @@ index = 1, label = "C6H6 <=> C6H6-2", degeneracy = 1, - kinetics = Arrhenius(A=(3.587e+11, 's^-1'), n=0.108, Ea=(37.209, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(3.18043e+12, 's^-1'), n=-0.303917, Ea=(156.176, 'kJ/mol'), T0=(1, 'K')), rank = 3, shortDesc = u"""Training reaction from kinetics library: 2003_Miller_Propargyl_Recomb_High_P""", longDesc = diff --git a/input/kinetics/families/Intra_ene_reaction/training/reactions.py b/input/kinetics/families/Intra_ene_reaction/training/reactions.py index d4c3d5ff58..eb9cb0c762 100644 --- a/input/kinetics/families/Intra_ene_reaction/training/reactions.py +++ b/input/kinetics/families/Intra_ene_reaction/training/reactions.py @@ -56,7 +56,7 @@ index = 4, label = "C6H6 <=> C6H6-2", degeneracy = 1, - kinetics = Arrhenius(A=(1.086e+09, 's^-1'), n=1.038, Ea=(39.326, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(2.08398e+09, 's^-1'), n=0.809263, Ea=(163.807, 'kJ/mol'), T0=(1, 'K')), rank = 3, shortDesc = u"""Training reaction from kinetics library: 2003_Miller_Propargyl_Recomb_High_P""", longDesc = @@ -71,7 +71,7 @@ index = 5, label = "C6H6-3 <=> C6H6-4", degeneracy = 1, - kinetics = Arrhenius(A=(4.697e+08, 's^-1'), n=1.15, Ea=(52.158, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(4.16475e+09, 's^-1'), n=0.737748, Ea=(218.723, 'kJ/mol'), T0=(1, 'K')), rank = 3, shortDesc = u"""Training reaction from kinetics library: 2003_Miller_Propargyl_Recomb_High_P_reverse""", longDesc = diff --git a/input/kinetics/libraries/2003_Miller_Propargyl_Recomb_High_P/reactions.py b/input/kinetics/libraries/2003_Miller_Propargyl_Recomb_High_P/reactions.py index af482ec5e4..abcf93fdd9 100644 --- a/input/kinetics/libraries/2003_Miller_Propargyl_Recomb_High_P/reactions.py +++ b/input/kinetics/libraries/2003_Miller_Propargyl_Recomb_High_P/reactions.py @@ -12,7 +12,7 @@ index = 1, label = "I <=> II", degeneracy = 1, - kinetics = Arrhenius(A=(1.873e+11, 's^-1'), n=0.278, Ea=(35.198, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(2.309e+10, 's^-1'), n=0.360, Ea=(34.586, 'kcal/mol'), T0=(1, 'K')), longDesc = u""" Originally from reaction library: Unclassified @@ -23,7 +23,7 @@ index = 2, label = "II <=> III", degeneracy = 1, - kinetics = Arrhenius(A=(2.606e+11, 's^-1'), n=0.285, Ea=(29.433, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(5.000e+11, 's^-1'), n=0.056, Ea=(29.257, 'kcal/mol'), T0=(1, 'K')), longDesc = u""" Originally from reaction library: Unclassified @@ -34,7 +34,7 @@ index = 3, label = "II <=> A", degeneracy = 1, - kinetics = Arrhenius(A=(6.056e+11, 's^-1'), n=0.183, Ea=(38.65, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(1.162e+12, 's^-1'), n=-0.046, Ea=(38.474, 'kcal/mol'), T0=(1, 'K')), longDesc = u""" Originally from reaction library: Unclassified @@ -56,7 +56,7 @@ index = 5, label = "II <=> VIII", degeneracy = 1, - kinetics = Arrhenius(A=(1.086e+09, 's^-1'), n=1.038, Ea=(39.326, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(2.084e+09, 's^-1'), n=0.809, Ea=(39.151, 'kcal/mol'), T0=(1, 'K')), longDesc = u""" Originally from reaction library: Unclassified @@ -111,7 +111,7 @@ index = 10, label = "VIII <=> IX", degeneracy = 1, - kinetics = Arrhenius(A=(2.994e+12, 's^-1'), n=0.197, Ea=(51.841, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(2.655e+13, 's^-1'), n=-0.215, Ea=(51.959, 'kcal/mol'), T0=(1, 'K')), longDesc = u""" Originally from reaction library: Unclassified @@ -122,7 +122,7 @@ index = 11, label = "VIII <=> X", degeneracy = 1, - kinetics = Arrhenius(A=(3.587e+11, 's^-1'), n=0.108, Ea=(37.209, 'kcal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(3.180e+12, 's^-1'), n=-0.304, Ea=(37.327, 'kcal/mol'), T0=(1, 'K')), longDesc = u""" Originally from reaction library: Unclassified From 48e7b2b1360ba513635fdbdc0f0db168887ad405 Mon Sep 17 00:00:00 2001 From: zjburas Date: Sat, 27 May 2017 14:23:30 -0400 Subject: [PATCH 25/33] Corrected fulvene ring() thermo correction, which was no longer consistent with the rest of the database. This value had not been updated in 10 years, and in that time the group additivity values for the atoms in fulvene had changed, causing the overall fulvene enthalpy of formation to be overestimated by ~6 kcal. This had a noticeable effect on RMG mechanisms, given that fulvene is a key species in many systems. The new value is fit to the CBS-QB3 calculations in VinylCPD_H and Fulvene_H libraries. --- input/thermo/groups/ring.py | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/input/thermo/groups/ring.py b/input/thermo/groups/ring.py index d05077fc66..9a6e2d3975 100644 --- a/input/thermo/groups/ring.py +++ b/input/thermo/groups/ring.py @@ -1840,14 +1840,14 @@ """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([-3.1,-3.4,-3.4,-3.2,-3,-2.6,-2.6],'cal/(mol*K)'), - H298 = (14.73,'kcal/mol'), - S298 = (34.1,'cal/(mol*K)'), + Cpdata = ([-3.376, -3.662, -3.634, -3.412, -3.209, -2.823, -2.737],'cal/(mol*K)'), + H298 = (9.06,'kcal/mol'), + S298 = (33.947,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = u"""CBS-QB3""", longDesc = u""" - +Fit to CBS-QB3 calculations of fulvene thermo in vinylCPD_H and Fulvene_H libraries """, ) From 0ce92e15c3c4f385be9fcfcf434b152aaf2a4e0a Mon Sep 17 00:00:00 2001 From: zjburas Date: Sat, 27 May 2017 16:03:54 -0400 Subject: [PATCH 26/33] Created new thermo group for 34methylenecyclobutene, which is an important product of propargyl recombination. Fit to CBS-QB3 calculations. --- input/thermo/groups/ring.py | 28 +++++++++++++++++++++++++++- 1 file changed, 27 insertions(+), 1 deletion(-) diff --git a/input/thermo/groups/ring.py b/input/thermo/groups/ring.py index 9a6e2d3975..7856bd19de 100644 --- a/input/thermo/groups/ring.py +++ b/input/thermo/groups/ring.py @@ -3794,6 +3794,31 @@ """, ) +entry( + index = 171, + label = "34methylenecyclobutene", + group = +""" +1 * Cd u0 {2,S} {4,S} {5,D} +2 Cd u0 {1,S} {3,D} +3 Cd u0 {2,D} {4,S} +4 Cd u0 {1,S} {3,S} {6,D} +5 Cd u0 {1,D} +6 Cd u0 {4,D} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0.441, 0.307, -0.336, -1.197, -1.921, -1.513, -3.264],'cal/(mol*K)'), + H298 = (33.076,'kcal/mol'), + S298 = (38.6947,'cal/(mol*K)'), + ), + shortDesc = u"""CBS-QB3""", + longDesc = +u""" + +""", +) + tree( """ L1: Ring @@ -3830,6 +3855,7 @@ L3: cyclobutadiene L3: Cyclobutadiene2 L3: Cyclobutadiene3 + L3: 34methylenecyclobutene L3: Oxetane L3: Oxetene L3: Beta-Propiolactone @@ -3850,7 +3876,6 @@ L3: Cyclopentane L3: Cyclopentene L3: Cyclopentadiene - L3: Cyclopentatriene L3: Tetrahydrofuran L3: 2,3-Dihydrofuran L3: 1,3-Dioxolane @@ -3880,6 +3905,7 @@ L3: 3-Methylenecyclopentene L3: 4-Methylenecyclopentene L3: 12methylenecyclopentane + L3: Cyclopentatriene L2: SixMember L3: sixnosidedouble L4: Cyclohexane From fffea8337ba88d87a4a584fd73a73854d0efec21 Mon Sep 17 00:00:00 2001 From: zjburas Date: Thu, 10 Aug 2017 22:58:25 -0400 Subject: [PATCH 27/33] Added boundaryAtoms to 8 new reaction families necessary for propargyl recombination to benzene. --- input/kinetics/families/6_membered_central_C-C_shift/groups.py | 2 ++ .../groups.py | 2 ++ input/kinetics/families/Cyclopentadiene_scission/groups.py | 3 +++ input/kinetics/families/Intra_2+2_cycloaddition_Cd/groups.py | 2 ++ .../Intra_5_membered_conjugated_C=C_C=C_addition/groups.py | 2 ++ input/kinetics/families/Intra_Diels_alder_monocyclic/groups.py | 2 ++ input/kinetics/families/Intra_ene_reaction/groups.py | 3 +++ .../Singlet_Carbene_Intra_Disproportionation/groups.py | 2 ++ 8 files changed, 18 insertions(+) diff --git a/input/kinetics/families/6_membered_central_C-C_shift/groups.py b/input/kinetics/families/6_membered_central_C-C_shift/groups.py index c3fb46f554..5fc935fbab 100644 --- a/input/kinetics/families/6_membered_central_C-C_shift/groups.py +++ b/input/kinetics/families/6_membered_central_C-C_shift/groups.py @@ -21,6 +21,8 @@ ['FORM_BOND', '*1', 1, '*6'], ]) +boundaryAtoms = ["*1", "*6"] + entry( index = 1, label = "1_5_unsaturated_hexane", diff --git a/input/kinetics/families/Concerted_Intra_Diels_alder_monocyclic_1,2_shiftH/groups.py b/input/kinetics/families/Concerted_Intra_Diels_alder_monocyclic_1,2_shiftH/groups.py index 81cd1a3df8..bf79975ec6 100644 --- a/input/kinetics/families/Concerted_Intra_Diels_alder_monocyclic_1,2_shiftH/groups.py +++ b/input/kinetics/families/Concerted_Intra_Diels_alder_monocyclic_1,2_shiftH/groups.py @@ -29,6 +29,8 @@ ['GAIN_PAIR', '*6', '1'], ]) +boundaryAtoms = ["*1", "*7"] + entry( index = 1, label = "1_3_hexadien_5_yne", diff --git a/input/kinetics/families/Cyclopentadiene_scission/groups.py b/input/kinetics/families/Cyclopentadiene_scission/groups.py index 07e190139e..ae49540581 100644 --- a/input/kinetics/families/Cyclopentadiene_scission/groups.py +++ b/input/kinetics/families/Cyclopentadiene_scission/groups.py @@ -21,6 +21,9 @@ ['CHANGE_BOND', '*4', 1, '*3'], ['GAIN_PAIR', '*2', '1'] ]) + +boundaryAtoms = ["*1", "*2"] + entry( index = 1, label = "CPD_backbone", diff --git a/input/kinetics/families/Intra_2+2_cycloaddition_Cd/groups.py b/input/kinetics/families/Intra_2+2_cycloaddition_Cd/groups.py index ecbeb40861..ed50e20925 100644 --- a/input/kinetics/families/Intra_2+2_cycloaddition_Cd/groups.py +++ b/input/kinetics/families/Intra_2+2_cycloaddition_Cd/groups.py @@ -18,6 +18,8 @@ ['CHANGE_BOND', '*2', 1, '*4'], ]) +boundaryAtoms = ["*1", "*3"] + entry( index = 1, label = "1,3-butadiene_backbone", diff --git a/input/kinetics/families/Intra_5_membered_conjugated_C=C_C=C_addition/groups.py b/input/kinetics/families/Intra_5_membered_conjugated_C=C_C=C_addition/groups.py index e9ded76684..0e35fa95a7 100644 --- a/input/kinetics/families/Intra_5_membered_conjugated_C=C_C=C_addition/groups.py +++ b/input/kinetics/families/Intra_5_membered_conjugated_C=C_C=C_addition/groups.py @@ -25,6 +25,8 @@ ]) +boundaryAtoms = ["*1", "*2"] + entry( index = 1, label = "C=C=C-C=C", diff --git a/input/kinetics/families/Intra_Diels_alder_monocyclic/groups.py b/input/kinetics/families/Intra_Diels_alder_monocyclic/groups.py index c31078cb7c..869c21b4f2 100644 --- a/input/kinetics/families/Intra_Diels_alder_monocyclic/groups.py +++ b/input/kinetics/families/Intra_Diels_alder_monocyclic/groups.py @@ -21,6 +21,8 @@ ['FORM_BOND', '*1', 1, '*6'], ]) +boundaryAtoms = ["*1", "*6"] + entry( index = 1, label = "1_3_5_unsaturated_hexane", diff --git a/input/kinetics/families/Intra_ene_reaction/groups.py b/input/kinetics/families/Intra_ene_reaction/groups.py index 25e0eac474..8574a25d90 100644 --- a/input/kinetics/families/Intra_ene_reaction/groups.py +++ b/input/kinetics/families/Intra_ene_reaction/groups.py @@ -17,6 +17,9 @@ ['CHANGE_BOND', '*1', 1, '*5'], ['CHANGE_BOND', '*4', 1, '*3'], ]) + +boundaryAtoms = ["*1", "*2"] + entry( index = 1, label = "1_3_unsaturated_pentane_backbone", diff --git a/input/kinetics/families/Singlet_Carbene_Intra_Disproportionation/groups.py b/input/kinetics/families/Singlet_Carbene_Intra_Disproportionation/groups.py index 657621399e..0b2a0431b3 100644 --- a/input/kinetics/families/Singlet_Carbene_Intra_Disproportionation/groups.py +++ b/input/kinetics/families/Singlet_Carbene_Intra_Disproportionation/groups.py @@ -18,6 +18,8 @@ ['CHANGE_BOND', '*1', 1, '*2'], ]) +boundaryAtoms = ["*1", "*2"] + entry( index = 1, label = "singletcarbene_CH", From 2e18d62346778526ba25ca3ae10543ac926fc581 Mon Sep 17 00:00:00 2001 From: zjburas Date: Tue, 13 Jun 2017 23:50:19 -0400 Subject: [PATCH 28/33] Globally forbid a molecule from having either two singlet carbene groups, or a singlet carbene and radical group simultaneously. Otherwise, RMG will produce many species with the characteristics described above, resulting in huge mechanisms and long RMG run times. --- input/forbiddenStructures.py | 324 +++++++++++++++++++++++++++++++++++ 1 file changed, 324 insertions(+) diff --git a/input/forbiddenStructures.py b/input/forbiddenStructures.py index 9e9085555a..5b53222788 100644 --- a/input/forbiddenStructures.py +++ b/input/forbiddenStructures.py @@ -443,3 +443,327 @@ """, ) +entry( + label = "Double_Carbene_neighbor", + group = +""" +1 C u0 p1 {2,[S,D,T,B]} +2 C u0 p1 {1,[S,D,T,B]} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid two singlet carbene groups in the same molecule from being direct neighbors +""", +) + +entry( + label = "Double_Carbene_sep_1", + group = +""" +1 C u0 p1 {3,[S,D,T,B]} +2 C u0 p1 {3,[S,D,T,B]} +3 R!H ux {1,[S,D,T,B]} {2,[S,D,T,B]} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid two singlet carbene groups in the same molecule from being separated by one atom +""", +) + +entry( + label = "Double_Carbene_sep_2", + group = +""" +1 C u0 p1 {3,[S,D,T,B]} +2 C u0 p1 {4,[S,D,T,B]} +3 R!H ux {1,[S,D,T,B]} {4,[S,D,T,B]} +4 R!H ux {3,[S,D,T,B]} {2,[S,D,T,B]} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid two singlet carbene groups in the same molecule from being separated by 2 atoms +""", +) + +entry( + label = "Double_Carbene_sep_3", + group = +""" +1 C u0 p1 {3,[S,D,T,B]} +2 C u0 p1 {5,[S,D,T,B]} +3 R!H ux {1,[S,D,T,B]} {4,[S,D,T,B]} +4 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} +5 R!H ux {4,[S,D,T,B]} {2,[S,D,T,B]} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid two singlet carbene groups in the same molecule from being separated by 3 atoms +""", +) + +entry( + label = "Double_Carbene_sep_4", + group = +""" +1 C u0 p1 {3,[S,D,T,B]} +2 C u0 p1 {6,[S,D,T,B]} +3 R!H ux {1,[S,D,T,B]} {4,[S,D,T,B]} +4 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} +5 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} +6 R!H ux {5,[S,D,T,B]} {2,[S,D,T,B]} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid two singlet carbene groups in the same molecule from being separated by 4 atoms +""", +) + +entry( + label = "Double_Carbene_sep_5", + group = +""" +1 C u0 p1 {3,[S,D,T,B]} +2 C u0 p1 {7,[S,D,T,B]} +3 R!H ux {1,[S,D,T,B]} {4,[S,D,T,B]} +4 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} +5 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} +6 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} +7 R!H ux {6,[S,D,T,B]} {2,[S,D,T,B]} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid two singlet carbene groups in the same molecule from being separated by 5 atoms +""", +) + +entry( + label = "Double_Carbene_sep_6", + group = +""" +1 C u0 p1 {3,[S,D,T,B]} +2 C u0 p1 {8,[S,D,T,B]} +3 R!H ux {1,[S,D,T,B]} {4,[S,D,T,B]} +4 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} +5 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} +6 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} +7 R!H ux {6,[S,D,T,B]} {8,[S,D,T,B]} +8 R!H ux {7,[S,D,T,B]} {2,[S,D,T,B]} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid two singlet carbene groups in the same molecule from being separated by 6 atoms +""", +) + +entry( + label = "Double_Carbene_sep_7", + group = +""" +1 C u0 p1 {3,[S,D,T,B]} +2 C u0 p1 {9,[S,D,T,B]} +3 R!H ux {1,[S,D,T,B]} {4,[S,D,T,B]} +4 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} +5 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} +6 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} +7 R!H ux {6,[S,D,T,B]} {8,[S,D,T,B]} +8 R!H ux {7,[S,D,T,B]} {9,[S,D,T,B]} +9 R!H ux {8,[S,D,T,B]} {2,[S,D,T,B]} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid two singlet carbene groups in the same molecule from being separated by 7 atoms +""", +) + +entry( + label = "Double_Carbene_sep_8", + group = +""" +1 C u0 p1 {3,[S,D,T,B]} +2 C u0 p1 {10,[S,D,T,B]} +3 R!H ux {1,[S,D,T,B]} {4,[S,D,T,B]} +4 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} +5 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} +6 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} +7 R!H ux {6,[S,D,T,B]} {8,[S,D,T,B]} +8 R!H ux {7,[S,D,T,B]} {9,[S,D,T,B]} +9 R!H ux {8,[S,D,T,B]} {10,[S,D,T,B]} +10 R!H ux {9,[S,D,T,B]} {2,[S,D,T,B]} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid two singlet carbene groups in the same molecule from being separated by 8 atoms +""", +) + +entry( + label = "Carbene_Radical_neighbor", + group = +""" +1 C u0 p1 {2,[S,D,T,B]} +2 R!H u1 {1,[S,D,T,B]} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid a singlet carbene and a radical group in the same molecule from being direct neighbors +""", +) + +entry( + label = "Carbene_Radical_sep_1", + group = +""" +1 C u0 p1 {3,[S,D,T,B]} +2 R!H u1 {3,[S,D,T,B]} +3 R!H ux {1,[S,D,T,B]} {2,[S,D,T,B]} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid a singlet carbene and a radical group in the same molecule from being separated by one atom +""", +) + +entry( + label = "Carbene_Radical_sep_2", + group = +""" +1 C u0 p1 {3,[S,D,T,B]} +2 R!H u1 {4,[S,D,T,B]} +3 R!H ux {1,[S,D,T,B]} {4,[S,D,T,B]} +4 R!H ux {3,[S,D,T,B]} {2,[S,D,T,B]} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid a singlet carbene and a radical group in the same molecule from being separated by 2 atoms +""", +) + +entry( + label = "Carbene_Radical_sep_3", + group = +""" +1 C u0 p1 {3,[S,D,T,B]} +2 R!H u1 {5,[S,D,T,B]} +3 R!H ux {1,[S,D,T,B]} {4,[S,D,T,B]} +4 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} +5 R!H ux {4,[S,D,T,B]} {2,[S,D,T,B]} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid a singlet carbene and a radical group in the same molecule from being separated by 3 atoms +""", +) + +entry( + label = "Carbene_Radical_sep_4", + group = +""" +1 C u0 p1 {3,[S,D,T,B]} +2 R!H u1 {6,[S,D,T,B]} +3 R!H ux {1,[S,D,T,B]} {4,[S,D,T,B]} +4 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} +5 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} +6 R!H ux {5,[S,D,T,B]} {2,[S,D,T,B]} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid a singlet carbene and a radical group in the same molecule from being separated by 4 atoms +""", +) + +entry( + label = "Carbene_Radical_sep_5", + group = +""" +1 C u0 p1 {3,[S,D,T,B]} +2 R!H u1 {7,[S,D,T,B]} +3 R!H ux {1,[S,D,T,B]} {4,[S,D,T,B]} +4 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} +5 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} +6 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} +7 R!H ux {6,[S,D,T,B]} {2,[S,D,T,B]} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid a singlet carbene and a radical group in the same molecule from being separated by 5 atoms +""", +) + +entry( + label = "Carbene_Radical_sep_6", + group = +""" +1 C u0 p1 {3,[S,D,T,B]} +2 R!H u1 {8,[S,D,T,B]} +3 R!H ux {1,[S,D,T,B]} {4,[S,D,T,B]} +4 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} +5 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} +6 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} +7 R!H ux {6,[S,D,T,B]} {8,[S,D,T,B]} +8 R!H ux {7,[S,D,T,B]} {2,[S,D,T,B]} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid a singlet carbene and a radical group in the same molecule from being separated by 6 atoms +""", +) + +entry( + label = "Carbene_Radical_sep_7", + group = +""" +1 C u0 p1 {3,[S,D,T,B]} +2 R!H u1 {9,[S,D,T,B]} +3 R!H ux {1,[S,D,T,B]} {4,[S,D,T,B]} +4 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} +5 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} +6 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} +7 R!H ux {6,[S,D,T,B]} {8,[S,D,T,B]} +8 R!H ux {7,[S,D,T,B]} {9,[S,D,T,B]} +9 R!H ux {8,[S,D,T,B]} {2,[S,D,T,B]} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid a singlet carbene and a radical group in the same molecule from being separated by 7 atoms +""", +) + +entry( + label = "Carbene_Radical_sep_8", + group = +""" +1 C u0 p1 {3,[S,D,T,B]} +2 R!H u1 {10,[S,D,T,B]} +3 R!H ux {1,[S,D,T,B]} {4,[S,D,T,B]} +4 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} +5 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} +6 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} +7 R!H ux {6,[S,D,T,B]} {8,[S,D,T,B]} +8 R!H ux {7,[S,D,T,B]} {9,[S,D,T,B]} +9 R!H ux {8,[S,D,T,B]} {10,[S,D,T,B]} +10 R!H ux {9,[S,D,T,B]} {2,[S,D,T,B]} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid a singlet carbene and a radical group in the same molecule from being separated by 8 atoms +""", +) + From 9c6b1be3991c7f33f94298e0b633733fc8f36340 Mon Sep 17 00:00:00 2001 From: alongd Date: Fri, 18 Aug 2017 15:09:56 -0400 Subject: [PATCH 29/33] Replace non-ASCII chars Non-ASCII characters are not treated properly in python2, and were replaced --- .../training/reactions.py | 2 +- .../H_Abstraction/training/reactions.py | 54 +++++++++---------- .../families/R_Recombination/rules.py | 6 +-- .../R_Recombination/training/reactions.py | 2 +- .../libraries/BurkeH2O2inArHe/reactions.py | 4 +- .../libraries/BurkeH2O2inN2/reactions.py | 4 +- input/kinetics/libraries/C10H11/reactions.py | 2 +- input/kinetics/libraries/C3/reactions.py | 2 +- .../libraries/Ethylamine/reactions.py | 4 +- .../kinetics/libraries/Fulvene_H/reactions.py | 2 +- .../libraries/JetSurF2.0/reactions.py | 2 +- .../reactions.py | 2 +- .../reactions.py | 4 +- .../reactions.py | 2 +- .../libraries/naphthalene_H/reactions.py | 2 +- .../libraries/vinylCPD_H/reactions.py | 2 +- input/thermo/libraries/BurkeH2O2.py | 2 +- input/thermo/libraries/C10H11.py | 2 +- input/thermo/libraries/C3.py | 2 +- input/thermo/libraries/Fulvene_H.py | 2 +- input/thermo/libraries/NitrogenCurran.py | 2 +- input/thermo/libraries/naphthalene_H.py | 2 +- input/thermo/libraries/vinylCPD_H.py | 2 +- 23 files changed, 55 insertions(+), 55 deletions(-) diff --git a/input/kinetics/families/Birad_R_Recombination/training/reactions.py b/input/kinetics/families/Birad_R_Recombination/training/reactions.py index bd03120a58..374a5b65dd 100644 --- a/input/kinetics/families/Birad_R_Recombination/training/reactions.py +++ b/input/kinetics/families/Birad_R_Recombination/training/reactions.py @@ -57,7 +57,7 @@ #u""" #Taken from the SOxNOx library, Part of the "SOx" subset #T range: 200-2000 K -#A. Goumri, J-D.R. Rocha, D. Laakso, C.E. Smith, P. Marshall, J. Phys. Chem. A, 1999, 103(51), 11328–11335 doi: 10.1021/jp9924070 +#A. Goumri, J-D.R. Rocha, D. Laakso, C.E. Smith, P. Marshall, J. Phys. Chem. A, 1999, 103(51), 11328-11335 doi: 10.1021/jp9924070 #Table 7 on p. 11333 #calculations done at the QCISD(T)/6-311+G(3df,2p)//MP2=FULL/6-31G(d) level of theory #Originally a Troe expression was given, only k_inf is taken here diff --git a/input/kinetics/families/H_Abstraction/training/reactions.py b/input/kinetics/families/H_Abstraction/training/reactions.py index 55c76e4006..9c160c8e97 100644 --- a/input/kinetics/families/H_Abstraction/training/reactions.py +++ b/input/kinetics/families/H_Abstraction/training/reactions.py @@ -1878,9 +1878,9 @@ u""" Experimental measurements -Michael Röhrig and Heinz Georg Wagner -A kinetic study about the reactions of NH(X3Σ−) with hydrocarbons part 1: Saturated hydrocarbons and acetaldehyde -Berichte der Bunsengesellschaft für physikalische Chemie Volume 98, Issue 6, pages 858–863, June 1994 +Michael Rohrig and Heinz Georg Wagner +A kinetic study about the reactions of NH(X3\Sigma-) with hydrocarbons part 1: Saturated hydrocarbons and acetaldehyde +Berichte der Bunsengesellschaft fur physikalische Chemie Volume 98, Issue 6, pages 858-863, June 1994 DOI: 10.1002/bbpc.19940980615 """, ) @@ -1903,9 +1903,9 @@ u""" Experimental measurements -Michael Röhrig and Heinz Georg Wagner -A kinetic study about the reactions of NH(X3Σ−) with hydrocarbons part 1: Saturated hydrocarbons and acetaldehyde -Berichte der Bunsengesellschaft für physikalische Chemie Volume 98, Issue 6, pages 858–863, June 1994 +Michael Rohrig and Heinz Georg Wagner +A kinetic study about the reactions of NH(X3\Sigma-) with hydrocarbons part 1: Saturated hydrocarbons and acetaldehyde +Berichte der Bunsengesellschaft fur physikalische Chemie Volume 98, Issue 6, pages 858-863, June 1994 DOI: 10.1002/bbpc.19940980615 """, ) @@ -1928,8 +1928,8 @@ u""" calculated at UQCISD(T)/6-311G** level Zhen-Feng Xu and Jia-Zhong Sun -Theoretical Study on the Reaction Path and Variational Rate Constant of the Reaction HNCO + NH → NCO + NH2 -J. Phys. Chem. A, 1998, 102 (7), pp 1194–1199 +Theoretical Study on the Reaction Path and Variational Rate Constant of the Reaction HNCO + NH => NCO + NH2 +J. Phys. Chem. A, 1998, 102 (7), pp 1194-1199 DOI: 10.1021/jp972959n """, ) @@ -1950,7 +1950,7 @@ longDesc = u""" Rate comes from quantum calculation at CBS-QB3 level -J. Phys. Chem. A 2016, 120, 8941−8948; doi: 10.1021/acs.jpca.6b09357 +J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 """, ) @@ -1970,7 +1970,7 @@ longDesc = u""" Rate comes from quantum calculation at CBS-QB3 level -J. Phys. Chem. A 2016, 120, 8941−8948; doi: 10.1021/acs.jpca.6b09357 +J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 """, ) @@ -1990,7 +1990,7 @@ longDesc = u""" Rate comes from quantum calculation at CBS-QB3 level -J. Phys. Chem. A 2016, 120, 8941−8948; doi: 10.1021/acs.jpca.6b09357 +J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 """, ) @@ -2010,7 +2010,7 @@ longDesc = u""" Rate comes from quantum calculation at CBS-QB3 level -J. Phys. Chem. A 2016, 120, 8941−8948; doi: 10.1021/acs.jpca.6b09357 +J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 """, ) @@ -2030,7 +2030,7 @@ longDesc = u""" Rate comes from quantum calculation at CBS-QB3 level -J. Phys. Chem. A 2016, 120, 8941−8948; doi: 10.1021/acs.jpca.6b09357 +J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 """, ) @@ -2050,7 +2050,7 @@ longDesc = u""" Rate comes from quantum calculation at CBS-QB3 level -J. Phys. Chem. A 2016, 120, 8941−8948; doi: 10.1021/acs.jpca.6b09357 +J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 """, ) @@ -2070,7 +2070,7 @@ longDesc = u""" Rate comes from quantum calculation at CBS-QB3 level -J. Phys. Chem. A 2016, 120, 8941−8948; doi: 10.1021/acs.jpca.6b09357 +J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 """, ) @@ -2090,7 +2090,7 @@ longDesc = u""" Rate comes from quantum calculation at CBS-QB3 level -J. Phys. Chem. A 2016, 120, 8941−8948; doi: 10.1021/acs.jpca.6b09357 +J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 """, ) @@ -2110,7 +2110,7 @@ longDesc = u""" Rate comes from quantum calculation at CBS-QB3 level -J. Phys. Chem. A 2016, 120, 8941−8948; doi: 10.1021/acs.jpca.6b09357 +J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 """, ) @@ -2130,7 +2130,7 @@ longDesc = u""" Rate comes from quantum calculation at CBS-QB3 level -J. Phys. Chem. A 2016, 120, 8941−8948; doi: 10.1021/acs.jpca.6b09357 +J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 """, ) @@ -2150,7 +2150,7 @@ longDesc = u""" Rate comes from quantum calculation at CBS-QB3 level -J. Phys. Chem. A 2016, 120, 8941−8948; doi: 10.1021/acs.jpca.6b09357 +J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 """, ) @@ -2193,7 +2193,7 @@ shortDesc = u"""Training reaction from kinetics library: SOxNOx""", longDesc = u""" -D.F. Davidson, R.K. Hanson, Int. J. Chem. Kin., 1990, 22(8), 843–861, doi: 10.1002/kin.550220805 +D.F. Davidson, R.K. Hanson, Int. J. Chem. Kin., 1990, 22(8), 843-861, doi: 10.1002/kin.550220805 """, ) @@ -2237,7 +2237,7 @@ u""" P. Raghunath, N.T. Nghia, M.C. Lin, Advances in Quantum Chemistry, 2014, 69, 253-301, doi: 10.1016/B978-0-12-800345-9.00007-6 p. 265 -calculations done at the G2M(CC2)//B3LYP/6-311þþG(3df,2p) level of theoty +calculations done at the G2M(CC2)//B3LYP/6-311++G(3df,2p) level of theoty """, ) @@ -2252,7 +2252,7 @@ u""" P. Raghunath, N.T. Nghia, M.C. Lin, Advances in Quantum Chemistry, 2014, 69, 253-301, doi: 10.1016/B978-0-12-800345-9.00007-6 p. 269 -CCSD(T)//BHandHLYP/6-311þþG(3df,2p) level of theoty +CCSD(T)//BHandHLYP/6-311++G(3df,2p) level of theoty Pressure independent at least up to 100 atm """, ) @@ -2358,7 +2358,7 @@ longDesc = u""" Shock Tube -H. Shiina, M. Oya, K. Yamashita, A. Miyoshi, H. Matsui, J. Phys. Chem., 1996, 100(6), 2136–2140, doi: 10.1021/jp952472j +H. Shiina, M. Oya, K. Yamashita, A. Miyoshi, H. Matsui, J. Phys. Chem., 1996, 100(6), 2136-2140, doi: 10.1021/jp952472j """, ) @@ -2371,7 +2371,7 @@ shortDesc = u"""Training reaction from kinetics library: SOxNOx""", longDesc = u""" -K. Tsuchiya, K. Yamashita, A. Miyoshi, H. Matsui, J. Phys. Chem., 1996, 100(43), 17202–17206, doi: 10.1021/jp961252i +K. Tsuchiya, K. Yamashita, A. Miyoshi, H. Matsui, J. Phys. Chem., 1996, 100(43), 17202-17206, doi: 10.1021/jp961252i Shock Tube T > 830 K """, @@ -2386,7 +2386,7 @@ shortDesc = u"""Training reaction from kinetics library: SOxNOx""", longDesc = u""" -K. Tsuchiya, K. Yamashita, A. Miyoshi, H. Matsui, J. Phys. Chem., 1996, 100(43), 17202–17206, doi: 10.1021/jp961252i +K. Tsuchiya, K. Yamashita, A. Miyoshi, H. Matsui, J. Phys. Chem., 1996, 100(43), 17202-17206, doi: 10.1021/jp961252i Shock Tube T > 830 K """, @@ -2443,7 +2443,7 @@ shortDesc = u"""Training reaction from kinetics library: SOxNOx""", longDesc = u""" -C.C. Hsu, M.C. Lin, A.M. Mebel, C.F. Melius, J. Phys. Chem. A, 1997, 101(1), 60–66, doi: 10.1021/jp962286t +C.C. Hsu, M.C. Lin, A.M. Mebel, C.F. Melius, J. Phys. Chem. A, 1997, 101(1), 60-66, doi: 10.1021/jp962286t G2 and BAC-MP4 """, ) @@ -2500,7 +2500,7 @@ longDesc = u""" Z.F. Xu, M.C. Lin, Int. J. Chem. Kin., 2003, 35(5), 184-190, doi: 10.1002/kin.10115 -calculations done at the G2M//B3LYP/6−311+G(d,p) and G2M//MPW1PW91/6−311+G(3df,2p) levels of theory +calculations done at the G2M//B3LYP/6-311+G(d,p) and G2M//MPW1PW91/6-311+G(3df,2p) levels of theory * There are two other pathways for the formation of these products, this is the fastest one. k_tot was also given in the paper. """, ) diff --git a/input/kinetics/families/R_Recombination/rules.py b/input/kinetics/families/R_Recombination/rules.py index e0febdabc5..9698d6d250 100644 --- a/input/kinetics/families/R_Recombination/rules.py +++ b/input/kinetics/families/R_Recombination/rules.py @@ -2437,7 +2437,7 @@ longDesc = u""" J. Hahn, K. Luther and J. Troe -Experimental and theoretical study of the temperature and pressure dependences of the recombination reactions O + NO2(+M) → NO3(+M) and NO2 + NO3(+M) → N2O5(+M) +Experimental and theoretical study of the temperature and pressure dependences of the recombination reactions O + NO2(+M) => NO3(+M) and NO2 + NO3(+M) => N2O5(+M) Phys. Chem. Chem. Phys., 2000, 2, 5098-5104 DOI: 10.1039/B005756H @@ -2475,8 +2475,8 @@ longDesc = u""" J. Troe -Analysis of the temperature and pressure dependence of the reaction HO + NO2 + M ⇔ HONO2 + M -International Journal of Chemical Kinetics, Volume 33, Issue 12 December 2001 Pages 878–889 +Analysis of the temperature and pressure dependence of the reaction HO + NO2 + M = HONO2 + M +International Journal of Chemical Kinetics, Volume 33, Issue 12 December 2001 Pages 878-889 DOI: 10.1002/kin.10019 NO2 + OH <=> HONO2; T range: 50 to 1400 K, P range: 10E-4 to 10E3 bar diff --git a/input/kinetics/families/R_Recombination/training/reactions.py b/input/kinetics/families/R_Recombination/training/reactions.py index a8e3490115..5fb163ad39 100644 --- a/input/kinetics/families/R_Recombination/training/reactions.py +++ b/input/kinetics/families/R_Recombination/training/reactions.py @@ -270,7 +270,7 @@ u""" P. Glarborg, A.B. Bendtsen, J.A. Miller Nitromethane Dissociation: Implications for the CH3 + NO2 Reaction -International Journal of Chemical Kinetics Volume 31, Issue 9, pages 591–602, 1999 +International Journal of Chemical Kinetics Volume 31, Issue 9, pages 591-602, 1999 DOI: 10.1002/(SICI)1097-4601(1999)31:9<591::AID-KIN1>3.0.CO;2-E Also appears in the Nitrogen_Glarborg_Zhang_et_al library (index 671) diff --git a/input/kinetics/libraries/BurkeH2O2inArHe/reactions.py b/input/kinetics/libraries/BurkeH2O2inArHe/reactions.py index c32016bf1b..4068e3219c 100644 --- a/input/kinetics/libraries/BurkeH2O2inArHe/reactions.py +++ b/input/kinetics/libraries/BurkeH2O2inArHe/reactions.py @@ -7,7 +7,7 @@ Comprehensive H2/O2 kinetic model for high-pressure combustion M.P. Burke, M. Chaos, Y. Ju, F.L. Dryer, S.J. Klippenstein International Journal of Chemical Kinetics -Volume 44, Issue 7, pages 444–474, July 2012 +Volume 44, Issue 7, pages 444-474, July 2012 DOI: 10.1002/kin.20603 In this version of the library, the reaction H+O2(+M)=HO2(+M) @@ -274,6 +274,6 @@ Arrhenius(A=(7.59e+13, 'cm^3/(mol*s)'), n=0, Ea=(7270, 'cal/mol'), T0=(1, 'K')), ], ), - shortDesc = u"""Hong et al., J. Phys. Chem. A 114 (2010) 5718–5727""", + shortDesc = u"""Hong et al., J. Phys. Chem. A 114 (2010) 5718-5727""", ) diff --git a/input/kinetics/libraries/BurkeH2O2inN2/reactions.py b/input/kinetics/libraries/BurkeH2O2inN2/reactions.py index b39f39d34e..1ec8870991 100644 --- a/input/kinetics/libraries/BurkeH2O2inN2/reactions.py +++ b/input/kinetics/libraries/BurkeH2O2inN2/reactions.py @@ -7,7 +7,7 @@ Comprehensive H2/O2 kinetic model for high-pressure combustion M.P. Burke, M. Chaos, Y. Ju, F.L. Dryer, S.J. Klippenstein International Journal of Chemical Kinetics -Volume 44, Issue 7, pages 444–474, July 2012 +Volume 44, Issue 7, pages 444-474, July 2012 DOI: 10.1002/kin.20603 In this version of the library, the reaction H+O2(+M)=HO2(+M) @@ -274,6 +274,6 @@ Arrhenius(A=(7.59e+13, 'cm^3/(mol*s)'), n=0, Ea=(7270, 'cal/mol'), T0=(1, 'K')), ], ), - shortDesc = u"""Hong et al., J. Phys. Chem. A 114 (2010) 5718–5727""", + shortDesc = u"""Hong et al., J. Phys. Chem. A 114 (2010) 5718-5727""", ) diff --git a/input/kinetics/libraries/C10H11/reactions.py b/input/kinetics/libraries/C10H11/reactions.py index ed649a695c..962d8ae499 100644 --- a/input/kinetics/libraries/C10H11/reactions.py +++ b/input/kinetics/libraries/C10H11/reactions.py @@ -8,7 +8,7 @@ Citation: -Aäron G. Vandeputte, Shamel S. Merchant, Marko R. Djokic, Kevin M. Van Geem, +Aaron G. Vandeputte, Shamel S. Merchant, Marko R. Djokic, Kevin M. Van Geem, Guy B. Marin, William H. Green, "Detailed study of cyclopentadiene pyrolysis in the presence of ethene: realistic pathways from C5H5 to naphthalene." (2016) """ diff --git a/input/kinetics/libraries/C3/reactions.py b/input/kinetics/libraries/C3/reactions.py index eb10b61db3..ad398c1714 100644 --- a/input/kinetics/libraries/C3/reactions.py +++ b/input/kinetics/libraries/C3/reactions.py @@ -8,7 +8,7 @@ Citation: -Aäron G. Vandeputte, Shamel S. Merchant, Marko R. Djokic, Kevin M. Van Geem, +Aaron G. Vandeputte, Shamel S. Merchant, Marko R. Djokic, Kevin M. Van Geem, Guy B. Marin, William H. Green, "Detailed study of cyclopentadiene pyrolysis in the presence of ethene: realistic pathways from C5H5 to naphthalene." (2016) """ diff --git a/input/kinetics/libraries/Ethylamine/reactions.py b/input/kinetics/libraries/Ethylamine/reactions.py index 9cf15915e7..cdbbce592a 100644 --- a/input/kinetics/libraries/Ethylamine/reactions.py +++ b/input/kinetics/libraries/Ethylamine/reactions.py @@ -7,10 +7,10 @@ Automated Reaction Mechanism Generation Including Heteroatoms: Nitrogen Alon Grinberg Dana, Beat Buesser, Shamel S. Merchant, William H. Green Table 2 -Kinetic data for reactions 1–9, 13–24 were calculated using: +Kinetic data for reactions 1-9, 13-24 were calculated using: CBS-QB3 for energy barriers, B3LYP/6-311G(2d,d,p) for partition functions, hybrid meta-GGA BMK/6-311G(2d,d,p) for addition reactions. -Kinetic data for reactions 10–12 (NCC + OH) were adopted from the literature (VTST): +Kinetic data for reactions 10-12 (NCC + OH) were adopted from the literature (VTST): S. Li, E. Dames, D.F. Davidson, R.K. Hanson "High-Temperature Measurements of the Reactions of OH with Ethylamine and Dimethylamine" The Journal of Physical Chemistry A, 2014, 118, 70-77, http://dx.doi.org/10.1021/jp411141w diff --git a/input/kinetics/libraries/Fulvene_H/reactions.py b/input/kinetics/libraries/Fulvene_H/reactions.py index cd21e40b81..e1519ea186 100644 --- a/input/kinetics/libraries/Fulvene_H/reactions.py +++ b/input/kinetics/libraries/Fulvene_H/reactions.py @@ -8,7 +8,7 @@ Citation: -Aäron G. Vandeputte, Shamel S. Merchant, Marko R. Djokic, Kevin M. Van Geem, +Aaron G. Vandeputte, Shamel S. Merchant, Marko R. Djokic, Kevin M. Van Geem, Guy B. Marin, William H. Green, "Detailed study of cyclopentadiene pyrolysis in the presence of ethene: realistic pathways from C5H5 to naphthalene." (2016) """ diff --git a/input/kinetics/libraries/JetSurF2.0/reactions.py b/input/kinetics/libraries/JetSurF2.0/reactions.py index d7abea24b4..e4338e4fd6 100644 --- a/input/kinetics/libraries/JetSurF2.0/reactions.py +++ b/input/kinetics/libraries/JetSurF2.0/reactions.py @@ -4,7 +4,7 @@ name = "JetSurF2.0" shortDesc = u"" longDesc = u""" -JetSurF – A Jet Surrogate Fuel Model +JetSurF - A Jet Surrogate Fuel Model JetSurF is a detailed chemical reaction model for the combustion of jet-fuel surrogate. H. Wang, E. Dames, B. Sirjean, D. A. Sheen, R. Tango, A. Violi, J. Y. W. Lai, F. N. Egolfopoulos, diff --git a/input/kinetics/libraries/Nitrogen_Glarborg_Gimenez_et_al/reactions.py b/input/kinetics/libraries/Nitrogen_Glarborg_Gimenez_et_al/reactions.py index 9bf4105eef..1df5b5f7f9 100644 --- a/input/kinetics/libraries/Nitrogen_Glarborg_Gimenez_et_al/reactions.py +++ b/input/kinetics/libraries/Nitrogen_Glarborg_Gimenez_et_al/reactions.py @@ -6,7 +6,7 @@ longDesc = u""" Jorge Gimenez Lopeza, Christian Lund Rasmussena, Maria U. Alzuetab, Yide Gaoc, Paul Marshall, Peter Glarborg Experimental and kinetic modeling study of C2H4 oxidation at high pressure -Proceedings of the Combustion Institute Volume 32, Issue 1, 2009, Pages 367–375 +Proceedings of the Combustion Institute Volume 32, Issue 1, 2009, Pages 367-375 """ entry( index = 1, diff --git a/input/kinetics/libraries/Nitrogen_Glarborg_Lucassen_et_al/reactions.py b/input/kinetics/libraries/Nitrogen_Glarborg_Lucassen_et_al/reactions.py index 5365807309..2ea6c41213 100644 --- a/input/kinetics/libraries/Nitrogen_Glarborg_Lucassen_et_al/reactions.py +++ b/input/kinetics/libraries/Nitrogen_Glarborg_Lucassen_et_al/reactions.py @@ -4,9 +4,9 @@ name = "Nitrogen_Glarborg_Lucassen_et_al" shortDesc = u"" longDesc = u""" -Arnas Lucassen, Kuiwen Zhang, Julia Warkentin, Kai Moshammer, Peter Glarborg, Paul Marshall, Katharina Kohse-Höinghaus +Arnas Lucassen, Kuiwen Zhang, Julia Warkentin, Kai Moshammer, Peter Glarborg, Paul Marshall, Katharina Kohse-Hoinghaus Fuel-nitrogen conversion in the combustion of small amines using dimethylamine and ethylamine as biomass-related model fuels -Combustion and Flame 159 (2012) 2254–2279 +Combustion and Flame 159 (2012) 2254-2279 """ entry( index = 1, diff --git a/input/kinetics/libraries/Nitrogen_Glarborg_Zhang_et_al/reactions.py b/input/kinetics/libraries/Nitrogen_Glarborg_Zhang_et_al/reactions.py index 0af29805fb..2c4466d79d 100644 --- a/input/kinetics/libraries/Nitrogen_Glarborg_Zhang_et_al/reactions.py +++ b/input/kinetics/libraries/Nitrogen_Glarborg_Zhang_et_al/reactions.py @@ -6,7 +6,7 @@ longDesc = u""" Kuiwen Zhang, Lidong Zhang, Mingfeng Xie, Lili Ye, Feng Zhang, Peter Glarborg, Fei Qi An experimental and kinetic modeling study of premixed nitroethane flames at low pressure -Proceedings of the Combustion Institute 34 (2013) 617–624 +Proceedings of the Combustion Institute 34 (2013) 617-624 """ entry( index = 1, diff --git a/input/kinetics/libraries/naphthalene_H/reactions.py b/input/kinetics/libraries/naphthalene_H/reactions.py index dafad9cfb1..c08f6af0ab 100644 --- a/input/kinetics/libraries/naphthalene_H/reactions.py +++ b/input/kinetics/libraries/naphthalene_H/reactions.py @@ -8,7 +8,7 @@ Citation: -Aäron G. Vandeputte, Shamel S. Merchant, Marko R. Djokic, Kevin M. Van Geem, +Aaron G. Vandeputte, Shamel S. Merchant, Marko R. Djokic, Kevin M. Van Geem, Guy B. Marin, William H. Green, "Detailed study of cyclopentadiene pyrolysis in the presence of ethene: realistic pathways from C5H5 to naphthalene." (2016) """ diff --git a/input/kinetics/libraries/vinylCPD_H/reactions.py b/input/kinetics/libraries/vinylCPD_H/reactions.py index 5b7335af45..14ccdf87a8 100644 --- a/input/kinetics/libraries/vinylCPD_H/reactions.py +++ b/input/kinetics/libraries/vinylCPD_H/reactions.py @@ -8,7 +8,7 @@ Citation: -Aäron G. Vandeputte, Shamel S. Merchant, Marko R. Djokic, Kevin M. Van Geem, +Aaron G. Vandeputte, Shamel S. Merchant, Marko R. Djokic, Kevin M. Van Geem, Guy B. Marin, William H. Green, "Detailed study of cyclopentadiene pyrolysis in the presence of ethene: realistic pathways from C5H5 to naphthalene." (2016) """ diff --git a/input/thermo/libraries/BurkeH2O2.py b/input/thermo/libraries/BurkeH2O2.py index 6424feb747..b877013851 100644 --- a/input/thermo/libraries/BurkeH2O2.py +++ b/input/thermo/libraries/BurkeH2O2.py @@ -7,7 +7,7 @@ Comprehensive H2/O2 kinetic model for high-pressure combustion M.P. Burke, M. Chaos, Y. Ju, F.L. Dryer, S.J. Klippenstein International Journal of Chemical Kinetics -Volume 44, Issue 7, pages 444–474, July 2012 +Volume 44, Issue 7, pages 444-474, July 2012 DOI: 10.1002/kin.20603 """ diff --git a/input/thermo/libraries/C10H11.py b/input/thermo/libraries/C10H11.py index e212c26bc7..9ce1c7a41c 100644 --- a/input/thermo/libraries/C10H11.py +++ b/input/thermo/libraries/C10H11.py @@ -8,7 +8,7 @@ Citation: -Aäron G. Vandeputte, Shamel S. Merchant, Marko R. Djokic, Kevin M. Van Geem, +Aaron G. Vandeputte, Shamel S. Merchant, Marko R. Djokic, Kevin M. Van Geem, Guy B. Marin, William H. Green, "Detailed study of cyclopentadiene pyrolysis in the presence of ethene: realistic pathways from C5H5 to naphthalene." (2016) """ diff --git a/input/thermo/libraries/C3.py b/input/thermo/libraries/C3.py index e8715a0edb..46798c7c4b 100644 --- a/input/thermo/libraries/C3.py +++ b/input/thermo/libraries/C3.py @@ -8,7 +8,7 @@ Citation: -Aäron G. Vandeputte, Shamel S. Merchant, Marko R. Djokic, Kevin M. Van Geem, +Aaron G. Vandeputte, Shamel S. Merchant, Marko R. Djokic, Kevin M. Van Geem, Guy B. Marin, William H. Green, "Detailed study of cyclopentadiene pyrolysis in the presence of ethene: realistic pathways from C5H5 to naphthalene." (2016) """ diff --git a/input/thermo/libraries/Fulvene_H.py b/input/thermo/libraries/Fulvene_H.py index 1a991d0580..fcaa911b9d 100644 --- a/input/thermo/libraries/Fulvene_H.py +++ b/input/thermo/libraries/Fulvene_H.py @@ -8,7 +8,7 @@ Citation: -Aäron G. Vandeputte, Shamel S. Merchant, Marko R. Djokic, Kevin M. Van Geem, +Aaron G. Vandeputte, Shamel S. Merchant, Marko R. Djokic, Kevin M. Van Geem, Guy B. Marin, William H. Green, "Detailed study of cyclopentadiene pyrolysis in the presence of ethene: realistic pathways from C5H5 to naphthalene." (2016) """ diff --git a/input/thermo/libraries/NitrogenCurran.py b/input/thermo/libraries/NitrogenCurran.py index 7df521ce55..9498f7eb71 100644 --- a/input/thermo/libraries/NitrogenCurran.py +++ b/input/thermo/libraries/NitrogenCurran.py @@ -5,7 +5,7 @@ shortDesc = u"Thermo data for emissions of nitrogen-containing compounds" longDesc = u""" Taken from: -John Bugler, Kieran P. Somers, John M. Simmie, Felix Güthe, and Henry J. Curran, +John Bugler, Kieran P. Somers, John M. Simmie, Felix Guthe, and Henry J. Curran, H. Phys. Chem. A, 2016 DOI: 10.1021/acs.jpca.6b05723 diff --git a/input/thermo/libraries/naphthalene_H.py b/input/thermo/libraries/naphthalene_H.py index 9881ca0866..93acb9814a 100644 --- a/input/thermo/libraries/naphthalene_H.py +++ b/input/thermo/libraries/naphthalene_H.py @@ -8,7 +8,7 @@ Citation: -Aäron G. Vandeputte, Shamel S. Merchant, Marko R. Djokic, Kevin M. Van Geem, +Aaron G. Vandeputte, Shamel S. Merchant, Marko R. Djokic, Kevin M. Van Geem, Guy B. Marin, William H. Green, "Detailed study of cyclopentadiene pyrolysis in the presence of ethene: realistic pathways from C5H5 to naphthalene." (2016) """ diff --git a/input/thermo/libraries/vinylCPD_H.py b/input/thermo/libraries/vinylCPD_H.py index 1accb8612d..a96ae9425b 100644 --- a/input/thermo/libraries/vinylCPD_H.py +++ b/input/thermo/libraries/vinylCPD_H.py @@ -8,7 +8,7 @@ Citation: -Aäron G. Vandeputte, Shamel S. Merchant, Marko R. Djokic, Kevin M. Van Geem, +Aaron G. Vandeputte, Shamel S. Merchant, Marko R. Djokic, Kevin M. Van Geem, Guy B. Marin, William H. Green, "Detailed study of cyclopentadiene pyrolysis in the presence of ethene: realistic pathways from C5H5 to naphthalene." (2016) """ From 01884729cf8e2aca12eaf546c51daf9aa4ee53ae Mon Sep 17 00:00:00 2001 From: alongd Date: Mon, 21 Aug 2017 14:03:34 -0400 Subject: [PATCH 30/33] Added the Klippenstein_Glarborg2016 thermo & kinetic libraries for Methane oxidation at high pressures and intermediate temperatures High-pressure oxydation of methane Hamid Hashemi, Jakob M. Christensen, Sander Gersen, Howard Levinsky, Stephen J. Klippenstein, Peter Glarborg Combustion and Flame 172, 2016, 349-364 http://dx.doi.org/10.1016/j.combustflame.2016.07.016 --- .../Klippenstein_Glarborg2016/dictionary.txt | 520 + .../Klippenstein_Glarborg2016/reactions.py | 11120 ++++++++++++++++ .../libraries/Klippenstein_Glarborg2016.py | 2657 ++++ 3 files changed, 14297 insertions(+) create mode 100644 input/kinetics/libraries/Klippenstein_Glarborg2016/dictionary.txt create mode 100644 input/kinetics/libraries/Klippenstein_Glarborg2016/reactions.py create mode 100644 input/thermo/libraries/Klippenstein_Glarborg2016.py diff --git a/input/kinetics/libraries/Klippenstein_Glarborg2016/dictionary.txt b/input/kinetics/libraries/Klippenstein_Glarborg2016/dictionary.txt new file mode 100644 index 0000000000..01071c6c7a --- /dev/null +++ b/input/kinetics/libraries/Klippenstein_Glarborg2016/dictionary.txt @@ -0,0 +1,520 @@ +CH3CH2OO +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} + +CH3CH2OH +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} + +CH3OO +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} + +N2 +1 N u0 p1 c0 {2,T} +2 N u0 p1 c0 {1,T} + +cC2H4O +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} + +CH3OH +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} + +CH3CHOOH +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 O u0 p2 c0 {2,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 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} + +CH2CH2OH +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} + +HOCO +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} + +CH2O +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} + +CH2OH +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} + +O2 +multiplicity 3 +1 O u1 p2 c0 {2,S} +2 O u1 p2 c0 {1,S} + +CH3C(O)OOH +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {8,D} +3 O u0 p2 c0 {2,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 {1,S} +8 O u0 p2 c0 {2,D} +9 H u0 p0 c0 {4,S} + +CH3CH2OOH +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} + +CH2CHO +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 C u0 p0 c0 {1,S} {5,D} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 O u0 p2 c0 {2,D} +6 H u0 p0 c0 {2,S} + +CH3O +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} + +H2O2 +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} + +HCCOH +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} + +OCHCHO +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} + +CHCHOH +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} + +cC2H3O +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} + +HOCH2O +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} + +CH2CHOOH +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} + +C2H2 +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} + +CH2CH2OOH +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} + +CH2 +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} + +CH2(S) +1 C u0 p1 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +CH3 +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} + +HO2 +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} + +HOCH2CH2OO +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 O u0 p2 c0 {1,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 {2,S} +8 H u0 p0 c0 {2,S} +9 O u1 p2 c0 {3,S} +10 H u0 p0 c0 {4,S} + +CH4 +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} + +C2H +multiplicity 2 +1 C u0 p0 c0 {2,T} {3,S} +2 C u1 p0 c0 {1,T} +3 H u0 p0 c0 {1,S} + +HCCO +multiplicity 2 +1 C u0 p0 c0 {2,T} {4,S} +2 C u0 p0 c0 {1,T} {3,S} +3 O u1 p2 c0 {2,S} +4 H u0 p0 c0 {1,S} + +HOCHO +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 O u0 p2 c0 {1,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +C +multiplicity 3 +1 C u2 p1 c0 + +CH +multiplicity 2 +1 C u1 p1 c0 {2,S} +2 H u0 p0 c0 {1,S} + +CO +1 C u0 p1 c-1 {2,T} +2 O u0 p1 c+1 {1,T} + +OCHCO +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,D} +3 O u1 p2 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 O u0 p2 c0 {2,D} + +H +multiplicity 2 +1 H u1 p0 c0 + +OCHO +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 O u1 p2 c0 {1,S} +3 O u0 p2 c0 {1,D} +4 H u0 p0 c0 {1,S} + +O +multiplicity 3 +1 O u2 p2 c0 + +CH3C(O)O +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,D} +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} +7 O u0 p2 c0 {2,D} + +CHCHO +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} + +AR +1 Ar u0 p4 c0 + +CH3C(O)OO +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} + +HCOH +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} + +C2 +multiplicity 3 +1 C u2 p0 c0 {2,D} +2 C u2 p0 c0 {1,D} + +CH3CHO +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} + +C2H6 +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} + +C2H5 +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 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} + +C2H4 +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} + +C2H3 +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} + +HCO +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,D} +2 H u0 p0 c0 {1,S} +3 O u0 p2 c0 {1,D} + +CH2OOH +multiplicity 2 +1 C u1 p0 c0 {2,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {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} + +CO2 +1 C u0 p0 c0 {2,D} {3,D} +2 O u0 p2 c0 {1,D} +3 O u0 p2 c0 {1,D} + +OH +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} + +H2 +1 H u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} + +CH2CHOH +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} + +CH3CH2O +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} + +C2O +multiplicity 3 +1 C u0 p0 c0 {2,T} {3,S} +2 C u1 p0 c0 {1,T} +3 O u1 p2 c0 {1,S} + +H2CC +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} + +H2O +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +CH3CO +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} + +CH3OOH +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} + +CH2CO +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} + +CH2CHOO +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} + +CH3CHOH +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} + diff --git a/input/kinetics/libraries/Klippenstein_Glarborg2016/reactions.py b/input/kinetics/libraries/Klippenstein_Glarborg2016/reactions.py new file mode 100644 index 0000000000..7da26efb13 --- /dev/null +++ b/input/kinetics/libraries/Klippenstein_Glarborg2016/reactions.py @@ -0,0 +1,11120 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Klippenstein_Glarborg2016" +shortDesc = u"High pressure oxydation of methane" +longDesc = u""" +Methane oxidation at high pressures and intermediate temperatures + +Validated against: +- flow-reactor at 700–900 K and 100 bar for fuel-air equivalence ratios 0.06 - 19.7, all highly diluted in nitrogen +- RCM at pressures of 15–80 bar and temperatures of 800–1250 K under stoichiometric and fuel-lean (0.5) conditions +- shock tube (1100–1700 K, 7–456 bar) +- flame speeds (1–10 bar) + +High-pressure oxydation of methane +Hamid Hashemi, Jakob M. Christensen, Sander Gersen, Howard Levinsky, Stephen J. Klippenstein, Peter Glarborg +Combustion and Flame 172, 2016, 349-364 +http://dx.doi.org/10.1016/j.combustflame.2016.07.016 +""" + +entry( + index = 1, + label = "H + O2 <=> HO2", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(4.7e+12, 'cm^3/(mol*s)'), n=0.44, Ea=(0, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (6.366e+20, 'cm^6/(mol^2*s)'), + n = -1.72, + Ea = (524.8, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.5, + T3 = (1e-30, 'K'), + T1 = (1e+30, 'K'), + efficiencies = {'O=C=O': 3.8, 'O': 14, '[H][H]': 2, '[O][O]': 0.78, '[C-]#[O+]': 1.9, '[Ar]': 0.67}, + ), + shortDesc = u"""The chemkin file reaction is H + O2 <=> HO2""", +) + +entry( + index = 2, + label = "H + O2 <=> O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+14, 'cm^3/(mol*s)'), n=0, Ea=(15286, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is H + O2 <=> O + OH""", +) + +entry( + index = 3, + label = "O + H2 <=> OH + H", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(3.8e+12, 'cm^3/(mol*s)'), n=0, Ea=(7948, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(8.8e+14, 'cm^3/(mol*s)'), n=0, Ea=(19175, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is O + H2 <=> OH + H""", +) + +entry( + index = 4, + label = "OH + H2 <=> H + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.2e+08, 'cm^3/(mol*s)'), + n = 1.51, + Ea = (3430, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is OH + H2 <=> H + H2O""", +) + +entry( + index = 5, + label = "OH + OH <=> O + H2O", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (2.015e+07, 'cm^3/(mol*s)'), + n = 1.651, + Ea = (630.7, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.595e+11, 'cm^3/(mol*s)'), + n = -0.057, + Ea = (-827, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is OH + OH <=> O + H2O""", +) + +entry( + index = 6, + label = "H2 <=> H + H", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius( + A = (4.6e+19, 'cm^3/(mol*s)'), + n = -1.4, + Ea = (104380, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {'[C-]#[O+]': 1.9, '[H][H]': 2.5, 'O=C=O': 3.8, 'O': 12, '[Ar]': 0}, + ), + shortDesc = u"""The chemkin file reaction is H2 <=> H + H""", +) + +entry( + index = 7, + label = "H2 + AR <=> H + H + AR", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.8e+18, 'cm^3/(mol*s)'), + n = -1.1, + Ea = (104380, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is H2 + AR <=> H + H + AR""", +) + +entry( + index = 8, + label = "H + O <=> OH", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(4.7e+18, 'cm^6/(mol^2*s)'), n=-1, Ea=(0, 'cal/mol'), T0=(1, 'K')), + efficiencies = {'[C-]#[O+]': 1.9, '[H][H]': 2.5, 'O=C=O': 3.8, 'O': 12, '[Ar]': 0.75}, + ), + shortDesc = u"""The chemkin file reaction is H + O <=> OH""", +) + +entry( + index = 9, + label = "O + O <=> O2", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius( + A = (1.9e+13, 'cm^6/(mol^2*s)'), + n = 0, + Ea = (-1788, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {'[C-]#[O+]': 1.9, '[H][H]': 2.5, 'O=C=O': 3.8, 'O': 12, '[Ar]': 0}, + ), + shortDesc = u"""The chemkin file reaction is O + O <=> O2""", +) + +entry( + index = 10, + label = "H2O <=> H + OH", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius( + A = (6.1e+27, 'cm^3/(mol*s)'), + n = -3.322, + Ea = (120790, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {'O=C=O': 3.8, 'O': 0, '[H][H]': 3, '[O][O]': 1.5, 'N#N': 2, '[C-]#[O+]': 1.9}, + ), + shortDesc = u"""The chemkin file reaction is H2O <=> H + OH""", +) + +entry( + index = 11, + label = "H2O + H2O <=> H + OH + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+26, 'cm^3/(mol*s)'), + n = -2.44, + Ea = (120180, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is H2O + H2O <=> H + OH + H2O""", +) + +entry( + index = 12, + label = "HO2 + H <=> H2 + O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.8e+06, 'cm^3/(mol*s)'), + n = 2.09, + Ea = (-1451, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is HO2 + H <=> H2 + O2""", +) + +entry( + index = 13, + label = "HO2 + H <=> OH + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(7.1e+13, 'cm^3/(mol*s)'), n=0, Ea=(295, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HO2 + H <=> OH + OH""", +) + +entry( + index = 14, + label = "HO2 + H <=> H2O + O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.4e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HO2 + H <=> H2O + O""", +) + +entry( + index = 15, + label = "HO2 + O <=> O2 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(2.9e+10, 'cm^3/(mol*s)'), n=1, Ea=(-724, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HO2 + O <=> O2 + OH""", +) + +entry( + index = 16, + label = "HO2 + OH <=> H2O + O2", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.9e+20, 'cm^3/(mol*s)'), + n = -2.49, + Ea = (584, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.2e+09, 'cm^3/(mol*s)'), + n = 1.24, + Ea = (-1310, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is HO2 + OH <=> H2O + O2""", +) + +entry( + index = 17, + label = "HO2 + HO2 <=> H2O2 + O2", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.2e+09, 'cm^3/(mol*s)'), + n = 0.7712, + Ea = (-1825, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.3e+12, 'cm^3/(mol*s)'), + n = 0.295, + Ea = (7397, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is HO2 + HO2 <=> H2O2 + O2""", +) + +entry( + index = 18, + label = "H2O2 <=> OH + OH", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(2e+12, 's^-1'), n=0.9, Ea=(48749, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (2.5e+24, 'cm^3/(mol*s)'), + n = -2.3, + Ea = (48749, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.43, + T3 = (1e-30, 'K'), + T1 = (1e+30, 'K'), + efficiencies = {'OO': 7.7, 'O=C=O': 1.6, 'O': 7.5, '[H][H]': 3.7, '[O][O]': 1.2, 'N#N': 1.5, '[C-]#[O+]': 2.8, '[Ar]': 1}, + ), + shortDesc = u"""The chemkin file reaction is H2O2 <=> OH + OH""", +) + +entry( + index = 19, + label = "H2O2 + H <=> H2O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(2.4e+13, 'cm^3/(mol*s)'), n=0, Ea=(3970, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is H2O2 + H <=> H2O + OH""", +) + +entry( + index = 20, + label = "H2O2 + H <=> HO2 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(4.8e+13, 'cm^3/(mol*s)'), n=0, Ea=(7950, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is H2O2 + H <=> HO2 + H2""", +) + +entry( + index = 21, + label = "H2O2 + O <=> HO2 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(9.6e+06, 'cm^3/(mol*s)'), n=2, Ea=(3970, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is H2O2 + O <=> HO2 + OH""", +) + +entry( + index = 22, + label = "H2O2 + OH <=> HO2 + H2O", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1.7e+12, 'cm^3/(mol*s)'), n=0, Ea=(318, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(7.6e+13, 'cm^3/(mol*s)'), n=0, Ea=(7270, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is H2O2 + OH <=> HO2 + H2O""", +) + +entry( + index = 23, + label = "CO + O <=> CO2", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(1.8e+10, 'cm^3/(mol*s)'), n=0, Ea=(2384, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (1.4e+24, 'cm^6/(mol^2*s)'), + n = -2.79, + Ea = (4191, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 1, + T3 = (1e-30, 'K'), + T1 = (1e+30, 'K'), + T2 = (1e+30, 'K'), + efficiencies = {'[C-]#[O+]': 1.9, '[H][H]': 2.5, 'O=C=O': 3.8, 'O': 12}, + ), + shortDesc = u"""The chemkin file reaction is CO + O <=> CO2""", +) + +entry( + index = 24, + label = "CO + OH <=> CO2 + H", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01315, 0.1315, 1.315, 13.158, 131.58], 'atm'), + arrhenius = [ + Arrhenius(A=(210000, 'cm^3/(mol*s)'), n=1.9, Ea=(-1064, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (250000, 'cm^3/(mol*s)'), + n = 1.88, + Ea = (-1043, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(870000, 'cm^3/(mol*s)'), n=1.73, Ea=(-685, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(6.8e+06, 'cm^3/(mol*s)'), n=1.48, Ea=(48, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.3e+07, 'cm^3/(mol*s)'), n=1.35, Ea=(974, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is CO + OH <=> CO2 + H""", +) + +entry( + index = 25, + label = "CO + OH <=> HOCO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.013158, 0.13158, 1.3158, 13.158, 131.58], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.7e+15, 'cm^3/(mol*s)'), + n = -2.68, + Ea = (859, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.9e+18, 'cm^3/(mol*s)'), + n = -3.35, + Ea = (887, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.6e+20, 'cm^3/(mol*s)'), + n = -3.5, + Ea = (1309, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.1e+20, 'cm^3/(mol*s)'), + n = -3.32, + Ea = (1763, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.1e+20, 'cm^3/(mol*s)'), + n = -2.78, + Ea = (2056, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CO + OH <=> HOCO""", +) + +entry( + index = 26, + label = "CO + HO2 <=> CO2 + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (160000, 'cm^3/(mol*s)'), + n = 2.18, + Ea = (17943, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CO + HO2 <=> CO2 + OH""", +) + +entry( + index = 27, + label = "CO + O2 <=> CO2 + O", + degeneracy = 1, + kinetics = Arrhenius(A=(4.7e+12, 'cm^3/(mol*s)'), n=0, Ea=(60500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CO + O2 <=> CO2 + O""", +) + +entry( + index = 28, + label = "CO + H2O2 <=> HOCO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(36000, 'cm^3/(mol*s)'), n=2.5, Ea=(28660, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CO + H2O2 <=> HOCO + OH""", +) + +entry( + index = 29, + label = "HOCO <=> CO2 + H", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(8.2e+11, 's^-1'), n=0.413, Ea=(35335, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (6e+26, 'cm^3/(mol*s)'), + n = -3.148, + Ea = (37116, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.39, + T3 = (1e-30, 'K'), + T1 = (1e+30, 'K'), + efficiencies = {}, + ), + shortDesc = u"""The chemkin file reaction is HOCO <=> CO2 + H""", +) + +entry( + index = 30, + label = "HOCO + H <=> CO2 + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.1e+17, 'cm^3/(mol*s)'), + n = -1.3475, + Ea = (555, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is HOCO + H <=> CO2 + H2""", +) + +entry( + index = 31, + label = "HOCO + H <=> CO + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (6e+15, 'cm^3/(mol*s)'), + n = -0.525, + Ea = (2125, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is HOCO + H <=> CO + H2O""", +) + +entry( + index = 32, + label = "HOCO + O <=> CO2 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(9e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HOCO + O <=> CO2 + OH""", +) + +entry( + index = 33, + label = "HOCO + OH <=> CO2 + H2O", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(4.6e+12, 'cm^3/(mol*s)'), n=0, Ea=(-89, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(9.5e+06, 'cm^3/(mol*s)'), n=2, Ea=(-89, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is HOCO + OH <=> CO2 + H2O""", +) + +entry( + index = 34, + label = "HOCO + HO2 <=> CO2 + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HOCO + HO2 <=> CO2 + H2O2""", +) + +entry( + index = 35, + label = "HOCO + O2 <=> CO2 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+09, 'cm^3/(mol*s)'), n=1, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HOCO + O2 <=> CO2 + HO2""", +) + +entry( + index = 36, + label = "CH2O <=> HCO + H", + degeneracy = 1, + kinetics = Lindemann( + arrheniusHigh = Arrhenius(A=(8e+15, 's^-1'), n=0, Ea=(87726, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (1.3e+36, 'cm^3/(mol*s)'), + n = -5.5, + Ea = (93932, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {}, + ), + shortDesc = u"""The chemkin file reaction is CH2O <=> HCO + H""", +) + +entry( + index = 37, + label = "CH2O <=> CO + H2", + degeneracy = 1, + kinetics = Lindemann( + arrheniusHigh = Arrhenius(A=(3.7e+13, 's^-1'), n=0, Ea=(71969, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (4.4e+38, 'cm^3/(mol*s)'), + n = -6.1, + Ea = (93932, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {}, + ), + shortDesc = u"""The chemkin file reaction is CH2O <=> CO + H2""", +) + +entry( + index = 38, + label = "CH2O + H <=> H + CO + H2", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.04, 1, 10], 'atm'), + arrhenius = [ + Arrhenius( + A = (7.2e+08, 'cm^3/(mol*s)'), + n = 1.903, + Ea = (11733, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.11e+07, 'cm^3/(mol*s)'), + n = 2.182, + Ea = (11524, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.16e+09, 'cm^3/(mol*s)'), + n = 1.812, + Ea = (13163, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2O + H <=> H + CO + H2""", +) + +entry( + index = 39, + label = "CH2O + H <=> HCO + H2", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.04, 1, 10], 'atm'), + arrhenius = [ + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (7.435e+23, 'cm^3/(mol*s)'), + n = -2.732, + Ea = (16379.1, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.098e+10, 'cm^3/(mol*s)'), + n = 1.057, + Ea = (3719.6, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.357e+23, 'cm^3/(mol*s)'), + n = -2.355, + Ea = (17518.7, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.639e+15, 'cm^3/(mol*s)'), + n = -0.444, + Ea = (5682.4, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (7.314e+23, 'cm^3/(mol*s)'), + n = -2.665, + Ea = (17634.6, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.189e+09, 'cm^3/(mol*s)'), + n = 1.294, + Ea = (3590.9, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2O + H <=> HCO + H2""", +) + +entry( + index = 40, + label = "CH2O + O <=> H + CO + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.5141e+21, 'cm^3/(mol*s)'), + n = -1.903, + Ea = (22674, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH2O + O <=> H + CO + OH""", +) + +entry( + index = 41, + label = "CH2O + O <=> HCO + OH", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (5.634e+31, 'cm^3/(mol*s)'), + n = -5.189, + Ea = (19968.2, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.358e+15, 'cm^3/(mol*s)'), + n = -0.53, + Ea = (4010.7, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2O + O <=> HCO + OH""", +) + +entry( + index = 42, + label = "CH2O + O2 <=> HCO + HO2", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(240000, 'cm^3/(mol*s)'), n=2.5, Ea=(36461, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (-1.437e+15, 'cm^3/(mol*s)'), + n = 0.027, + Ea = (56388.3, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2O + O2 <=> HCO + HO2""", +) + +entry( + index = 43, + label = "CH2O + O2 <=> H + CO + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.437e+15, 'cm^3/(mol*s)'), + n = 0.027, + Ea = (56388.3, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH2O + O2 <=> H + CO + HO2""", +) + +entry( + index = 44, + label = "CH2O + OH <=> H + CO + H2O", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.04, 1, 10], 'atm'), + arrhenius = [ + Arrhenius( + A = (7.03e+10, 'cm^3/(mol*s)'), + n = 0.911, + Ea = (8646, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.24e+10, 'cm^3/(mol*s)'), + n = 0.892, + Ea = (9310, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (8.37e+10, 'cm^3/(mol*s)'), + n = 0.879, + Ea = (9843, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2O + OH <=> H + CO + H2O""", +) + +entry( + index = 45, + label = "CH2O + OH <=> HCO + H2O", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.04, 1, 10], 'atm'), + arrhenius = [ + Arrhenius( + A = (3.559e+09, 'cm^3/(mol*s)'), + n = 1.167, + Ea = (-205.7, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.854e+09, 'cm^3/(mol*s)'), + n = 1.256, + Ea = (-302.4, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.07e+09, 'cm^3/(mol*s)'), + n = 1.33, + Ea = (-391.7, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2O + OH <=> HCO + H2O""", +) + +entry( + index = 46, + label = "CH2O + HO2 <=> HCO + H2O2", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(41000, 'cm^3/(mol*s)'), n=2.5, Ea=(10206, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (-2.454e+14, 'cm^3/(mol*s)'), + n = 0.027, + Ea = (30133.3, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2O + HO2 <=> HCO + H2O2""", +) + +entry( + index = 47, + label = "CH2O + HO2 <=> H + CO + H2O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.4543e+14, 'cm^3/(mol*s)'), + n = 0.027, + Ea = (30120, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH2O + HO2 <=> H + CO + H2O2""", +) + +entry( + index = 48, + label = "CH2O + CH3 <=> HCO + CH4", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(32, 'cm^3/(mol*s)'), n=3.36, Ea=(4310, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (-1.916e+11, 'cm^3/(mol*s)'), + n = 0.887, + Ea = (24237.3, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2O + CH3 <=> HCO + CH4""", +) + +entry( + index = 49, + label = "CH2O + CH3 <=> H + CO + CH4", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.9155e+11, 'cm^3/(mol*s)'), + n = 0.887, + Ea = (24224, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH2O + CH3 <=> H + CO + CH4""", +) + +entry( + index = 50, + label = "HCO <=> H + CO", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(4.93e+16, 's^-1'), n=-0.93, Ea=(19724, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (7.43e+21, 'cm^3/(mol*s)'), + n = -2.36, + Ea = (19383, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.103, + T3 = (139, 'K'), + T1 = (10900, 'K'), + T2 = (4550, 'K'), + efficiencies = {'C': 5, 'O=C=O': 3, 'O': 15, '[H][H]': 2, '[He]': 1.3, '[O][O]': 1.5, 'N#N': 1.5, '[C-]#[O+]': 1.5}, + ), + shortDesc = u"""The chemkin file reaction is HCO <=> H + CO""", +) + +entry( + index = 51, + label = "HCO + H <=> CO + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.1e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HCO + H <=> CO + H2""", +) + +entry( + index = 52, + label = "HCO + O <=> CO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HCO + O <=> CO + OH""", +) + +entry( + index = 53, + label = "HCO + O <=> CO2 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HCO + O <=> CO2 + H""", +) + +entry( + index = 54, + label = "HCO + OH <=> CO + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.1e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HCO + OH <=> CO + H2O""", +) + +entry( + index = 55, + label = "HCO + O2 <=> CO + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.9e+06, 'cm^3/(mol*s)'), + n = 1.9, + Ea = (-1369, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is HCO + O2 <=> CO + HO2""", +) + +entry( + index = 56, + label = "HCO + HO2 <=> CO2 + OH + H", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HCO + HO2 <=> CO2 + OH + H""", +) + +entry( + index = 57, + label = "HCO + HCO <=> CO + CH2O", + degeneracy = 1, + kinetics = Arrhenius(A=(2.7e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HCO + HCO <=> CO + CH2O""", +) + +entry( + index = 58, + label = "CH3 + H <=> CH4", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius( + A = (2.3e+14, 'cm^3/(mol*s)'), + n = 0.032, + Ea = (144, 'cal/mol'), + T0 = (1, 'K'), + ), + arrheniusLow = Arrhenius( + A = (2.7e+35, 'cm^6/(mol^2*s)'), + n = -5.345, + Ea = (3380, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.395, + T3 = (163.5, 'K'), + T1 = (4250.3, 'K'), + T2 = (1.25368e+06, 'K'), + efficiencies = {'C': 3.85, 'O=C=O': 4, 'CC': 4.5, 'O': 10, '[H][H]': 4, '[He]': 2, 'N#N': 1.4, '[C-]#[O+]': 1.4, '[Ar]': 0.61}, + ), + shortDesc = u"""The chemkin file reaction is CH3 + H <=> CH4""", +) + +entry( + index = 59, + label = "CH4 + H <=> CH3 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(4100, 'cm^3/(mol*s)'), n=3.156, Ea=(8755, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH4 + H <=> CH3 + H2""", +) + +entry( + index = 60, + label = "CH4 + O <=> CH3 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(440000, 'cm^3/(mol*s)'), n=2.5, Ea=(6577, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH4 + O <=> CH3 + OH""", +) + +entry( + index = 61, + label = "CH4 + OH <=> CH3 + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+06, 'cm^3/(mol*s)'), n=2.182, Ea=(2506, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH4 + OH <=> CH3 + H2O""", +) + +entry( + index = 62, + label = "CH4 + HO2 <=> CH3 + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(47000, 'cm^3/(mol*s)'), n=2.5, Ea=(21000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH4 + HO2 <=> CH3 + H2O2""", +) + +entry( + index = 63, + label = "CH4 + O2 <=> CH3 + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (203000, 'cm^3/(mol*s)'), + n = 2.745, + Ea = (51714, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH4 + O2 <=> CH3 + HO2""", +) + +entry( + index = 64, + label = "CH4 + CH2 <=> CH3 + CH3", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(4.3e+12, 'cm^3/(mol*s)'), n=0, Ea=(10030, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is CH4 + CH2 <=> CH3 + CH3""", +) + +entry( + index = 65, + label = "CH4 + CH <=> C2H4 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(-400, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH4 + CH <=> C2H4 + H""", +) + +entry( + index = 66, + label = "CH3 <=> CH + H2", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(3.1e+15, 'cm^3/(mol*s)'), n=0, Ea=(80871, 'cal/mol'), T0=(1, 'K')), + efficiencies = {}, + ), + shortDesc = u"""The chemkin file reaction is CH3 <=> CH + H2""", +) + +entry( + index = 67, + label = "CH3 <=> CH2 + H", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(2.2e+15, 'cm^3/(mol*s)'), n=0, Ea=(82659, 'cal/mol'), T0=(1, 'K')), + efficiencies = {}, + ), + shortDesc = u"""The chemkin file reaction is CH3 <=> CH2 + H""", +) + +entry( + index = 68, + label = "CH2 + H2 <=> CH3 + H", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(440000, 'cm^3/(mol*s)'), n=2.39, Ea=(7350, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(7.2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2 + H2 <=> CH3 + H""", +) + +entry( + index = 69, + label = "CH3 + O <=> CH2O + H", + degeneracy = 1, + kinetics = Arrhenius(A=(6.9e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3 + O <=> CH2O + H""", +) + +entry( + index = 70, + label = "CH3 + O <=> H2 + CO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(1.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3 + O <=> H2 + CO + H""", +) + +entry( + index = 71, + label = "CH3 + OH <=> CH2 + H2O", + degeneracy = 1, + duplicate = True, + kinetics = Arrhenius(A=(43000, 'cm^3/(mol*s)'), n=2.568, Ea=(3997, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3 + OH <=> CH2 + H2O""", +) + +entry( + index = 72, + label = "CH3 + OH <=> CH3OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001316, 0.013158, 0.131579, 1.31579, 13.1579, 131.579], 'atm'), + arrhenius = [ + Arrhenius( + A = (6.9e+30, 'cm^3/(mol*s)'), + n = -6.63794, + Ea = (2829, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.1e+32, 'cm^3/(mol*s)'), + n = -6.63695, + Ea = (3364, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.5e+32, 'cm^3/(mol*s)'), + n = -6.36057, + Ea = (3954, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.6e+30, 'cm^3/(mol*s)'), + n = -5.64842, + Ea = (4214, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.4e+27, 'cm^3/(mol*s)'), + n = -4.33275, + Ea = (3685, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.3e+22, 'cm^3/(mol*s)'), + n = -2.66369, + Ea = (2451, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH3 + OH <=> CH3OH""", +) + +entry( + index = 73, + label = "CH3 + OH <=> CH2(S) + H2O", + degeneracy = 1, + duplicate = True, + kinetics = PDepArrhenius( + pressures = ([0.001316, 0.013158, 0.131579, 1.31579, 13.1579, 131.579], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.1e+14, 'cm^3/(mol*s)'), + n = -0.45845, + Ea = (-496, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.2e+14, 'cm^3/(mol*s)'), + n = -0.53832, + Ea = (-220, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.2e+15, 'cm^3/(mol*s)'), + n = -0.72747, + Ea = (600, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.3e+15, 'cm^3/(mol*s)'), + n = -0.85972, + Ea = (1888, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.4e+14, 'cm^3/(mol*s)'), + n = -0.53864, + Ea = (2932, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.1e+10, 'cm^3/(mol*s)'), + n = 0.5956, + Ea = (2923, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH3 + OH <=> CH2(S) + H2O""", +) + +entry( + index = 74, + label = "CH3 + OH <=> H2 + CH2O", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001316, 0.013158, 0.131579, 1.31579, 13.1579, 131.579], 'atm'), + arrhenius = [ + Arrhenius( + A = (3.9e+09, 'cm^3/(mol*s)'), + n = 0.25392, + Ea = (-1221, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2e+10, 'cm^3/(mol*s)'), + n = 0.06025, + Ea = (-624, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.8e+11, 'cm^3/(mol*s)'), + n = -0.24957, + Ea = (498, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.6e+12, 'cm^3/(mol*s)'), + n = -0.53245, + Ea = (2042, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.2e+12, 'cm^3/(mol*s)'), + n = -0.43166, + Ea = (3415, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.4e+09, 'cm^3/(mol*s)'), + n = 0.45344, + Ea = (3791, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH3 + OH <=> H2 + CH2O""", +) + +entry( + index = 75, + label = "CH3 + OH <=> H + CH2OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001316, 0.013158, 0.131579, 1.31579, 13.1579, 131.579], 'atm'), + arrhenius = [ + Arrhenius( + A = (8.4e+09, 'cm^3/(mol*s)'), + n = 0.96279, + Ea = (3230, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (8.4e+09, 'cm^3/(mol*s)'), + n = 0.96279, + Ea = (3230, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1e+10, 'cm^3/(mol*s)'), + n = 0.94201, + Ea = (3295, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.6e+10, 'cm^3/(mol*s)'), + n = 0.73966, + Ea = (3971, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.5e+11, 'cm^3/(mol*s)'), + n = 0.4862, + Ea = (5443, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.5e+10, 'cm^3/(mol*s)'), + n = 0.9092, + Ea = (6402, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH3 + OH <=> H + CH2OH""", +) + +entry( + index = 76, + label = "CH3 + OH <=> H + CH3O", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001316, 0.013158, 0.131579, 1.31579, 13.1579, 131.579], 'atm'), + arrhenius = [ + Arrhenius( + A = (7.9e+08, 'cm^3/(mol*s)'), + n = 1.06509, + Ea = (11859, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.9e+08, 'cm^3/(mol*s)'), + n = 1.06509, + Ea = (11859, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.9e+08, 'cm^3/(mol*s)'), + n = 1.06509, + Ea = (11859, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.9e+08, 'cm^3/(mol*s)'), + n = 1.06457, + Ea = (11859, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1e+09, 'cm^3/(mol*s)'), + n = 1.03413, + Ea = (11970, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.1e+09, 'cm^3/(mol*s)'), + n = 0.92189, + Ea = (12981, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH3 + OH <=> H + CH3O""", +) + +entry( + index = 77, + label = "CH3 + OH <=> H2 + HCOH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001316, 0.013158, 0.131579, 1.31579, 13.1579, 131.579], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.2e+09, 'cm^3/(mol*s)'), + n = 0.83024, + Ea = (-2323, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.4e+09, 'cm^3/(mol*s)'), + n = 0.63305, + Ea = (-1701, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (8e+10, 'cm^3/(mol*s)'), + n = 0.33964, + Ea = (-565, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.5e+11, 'cm^3/(mol*s)'), + n = 0.11155, + Ea = (932, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.1e+11, 'cm^3/(mol*s)'), + n = 0.29509, + Ea = (2200, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (9.4e+07, 'cm^3/(mol*s)'), + n = 1.28631, + Ea = (2424, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH3 + OH <=> H2 + HCOH""", +) + +entry( + index = 78, + label = "CH3 + HO2 <=> CH3O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+12, 'cm^3/(mol*s)'), n=0.2688, Ea=(688, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3 + HO2 <=> CH3O + OH""", +) + +entry( + index = 79, + label = "CH3 + O2 <=> CH3O + O", + degeneracy = 1, + kinetics = Arrhenius(A=(7.5e+12, 'cm^3/(mol*s)'), n=0, Ea=(28297, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3 + O2 <=> CH3O + O""", +) + +entry( + index = 80, + label = "CH3 + O2 <=> CH2O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.9e+11, 'cm^3/(mol*s)'), n=0, Ea=(9842, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3 + O2 <=> CH2O + OH""", +) + +entry( + index = 81, + label = "CH3 + O2 <=> CH3OO", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([1, 10, 20, 50, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(5e+22, 'cm^3/(mol*s)'), n=-3.85, Ea=(2000, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (3.35e+21, 'cm^3/(mol*s)'), + n = -3.2, + Ea = (2300, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.25e+29, 'cm^3/(mol*s)'), + n = -5.6, + Ea = (6850, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.83e+18, 'cm^3/(mol*s)'), + n = -2.2, + Ea = (1400, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.05e+19, 'cm^3/(mol*s)'), + n = -2.3, + Ea = (1800, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + PDepArrhenius( + pressures = ([20, 50, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (4.1e+20, 'cm^3/(mol*s)'), + n = -2.94, + Ea = (1900, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.6e+28, 'cm^3/(mol*s)'), + n = -5.25, + Ea = (6850, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.1e+30, 'cm^3/(mol*s)'), + n = -5.7, + Ea = (8750, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH3 + O2 <=> CH3OO""", +) + +entry( + index = 82, + label = "CH3 + HCO <=> CH4 + CO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.05, 0.1, 1, 10], 'atm'), + arrhenius = [ + Arrhenius( + A = (2.9e+18, 'cm^3/(mol*s)'), + n = -1.84, + Ea = (2134, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (8.7e+18, 'cm^3/(mol*s)'), + n = -1.97, + Ea = (2684, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.8e+20, 'cm^3/(mol*s)'), + n = -2.3, + Ea = (4781, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.1e+21, 'cm^3/(mol*s)'), + n = -2.45, + Ea = (7417, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH3 + HCO <=> CH4 + CO""", +) + +entry( + index = 83, + label = "CH3 + HCO <=> CH2CO + H2", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.05, 0.1, 1, 10], 'atm'), + arrhenius = [ + Arrhenius( + A = (6.1e+06, 'cm^3/(mol*s)'), + n = 1.24, + Ea = (-1733, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.1e+07, 'cm^3/(mol*s)'), + n = 1.18, + Ea = (-1303, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(4.9e+08, 'cm^3/(mol*s)'), n=0.75, Ea=(842, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (1.6e+11, 'cm^3/(mol*s)'), + n = 0.109, + Ea = (4387, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH3 + HCO <=> CH2CO + H2""", +) + +entry( + index = 84, + label = "CH3 + CH3 <=> C2H5 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(5.4e+13, 'cm^3/(mol*s)'), n=0, Ea=(16055, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3 + CH3 <=> C2H5 + H""", +) + +entry( + index = 85, + label = "CH3 + CH2 <=> C2H4 + H", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.2e+15, 'cm^3/(mol*s)'), + n = -0.3432, + Ea = (153, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is CH3 + CH2 <=> C2H4 + H""", +) + +entry( + index = 86, + label = "CH3 + CH <=> C2H3 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3 + CH <=> C2H3 + H""", +) + +entry( + index = 87, + label = "CH3 + C <=> C2H2 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3 + C <=> C2H2 + H""", +) + +entry( + index = 88, + label = "CH2 <=> CH + H", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(5.6e+15, 'cm^3/(mol*s)'), n=0, Ea=(89000, 'cal/mol'), T0=(1, 'K')), + efficiencies = {}, + ), + shortDesc = u"""The chemkin file reaction is CH2 <=> CH + H""", +) + +entry( + index = 89, + label = "CH2 <=> C + H2", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius( + A = (5.8e+12, 'cm^3/(mol*s)'), + n = 0.5, + Ea = (68500, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {}, + ), + shortDesc = u"""The chemkin file reaction is CH2 <=> C + H2""", +) + +entry( + index = 90, + label = "CH2 + H <=> CH + H2", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1.2e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2 + H <=> CH + H2""", +) + +entry( + index = 91, + label = "CH2 + O <=> CO + H + H", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1.2e+14, 'cm^3/(mol*s)'), n=0, Ea=(536, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2 + O <=> CO + H + H""", +) + +entry( + index = 92, + label = "CH2 + O <=> CO + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(8e+13, 'cm^3/(mol*s)'), n=0, Ea=(536, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2 + O <=> CO + H2""", +) + +entry( + index = 93, + label = "CH2 + OH <=> CH2O + H", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (2.8e+13, 'cm^3/(mol*s)'), + n = 0.1228, + Ea = (161, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2 + OH <=> CH2O + H""", +) + +entry( + index = 94, + label = "CH2 + OH <=> CH + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (860000, 'cm^3/(mol*s)'), + n = 2.019, + Ea = (6776, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH2 + OH <=> CH + H2O""", +) + +entry( + index = 95, + label = "CH2 + O2 <=> CO2 + H + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.1e+09, 'cm^3/(mol*s)'), + n = 0.9929, + Ea = (-269, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH2 + O2 <=> CO2 + H + H""", +) + +entry( + index = 96, + label = "CH2 + O2 <=> CH2O + O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.3e+06, 'cm^3/(mol*s)'), + n = 2.4202, + Ea = (1604, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH2 + O2 <=> CH2O + O""", +) + +entry( + index = 97, + label = "CH2 + CO2 <=> CO + CH2O", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1e+11, 'cm^3/(mol*s)'), n=0, Ea=(1000, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2 + CO2 <=> CO + CH2O""", +) + +entry( + index = 98, + label = "CH2 + CH2 <=> C2H2 + H + H", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+13, 'cm^3/(mol*s)'), n=0.0022, Ea=(8, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2 + CH2 <=> C2H2 + H + H""", +) + +entry( + index = 99, + label = "CH2 + CH2 <=> C2H2 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.8e+13, 'cm^3/(mol*s)'), n=0.0022, Ea=(8, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2 + CH2 <=> C2H2 + H2""", +) + +entry( + index = 100, + label = "CH2 + CH <=> C2H2 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2 + CH <=> C2H2 + H""", +) + +entry( + index = 101, + label = "CH2 + C <=> C2H + H", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2 + C <=> C2H + H""", +) + +entry( + index = 102, + label = "CH2(S) + N2 <=> CH2 + N2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.3e+13, 'cm^3/(mol*s)'), n=0, Ea=(430, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2(S) + N2 <=> CH2 + N2""", +) + +entry( + index = 103, + label = "CH2(S) + AR <=> CH2 + AR", + degeneracy = 1, + kinetics = Arrhenius(A=(1.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(884, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2(S) + AR <=> CH2 + AR""", +) + +entry( + index = 104, + label = "CH2(S) + H <=> CH2 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2(S) + H <=> CH2 + H""", +) + +entry( + index = 105, + label = "CH2(S) + O2 <=> CH2 + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(3.1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2(S) + O2 <=> CH2 + O2""", +) + +entry( + index = 106, + label = "CH2(S) + H2O <=> CH2 + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2(S) + H2O <=> CH2 + H2O""", +) + +entry( + index = 107, + label = "CH + H <=> C + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.2e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH + H <=> C + H2""", +) + +entry( + index = 108, + label = "CH + O <=> CO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(5.7e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH + O <=> CO + H""", +) + +entry( + index = 109, + label = "CH + OH <=> HCO + H", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (-1.796e+23, 'cm^3/(mol*s)'), + n = -2.473, + Ea = (19927.3, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH + OH <=> HCO + H""", +) + +entry( + index = 110, + label = "CH + OH <=> H + CO + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.796e+23, 'cm^3/(mol*s)'), + n = -2.473, + Ea = (19927.3, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH + OH <=> H + CO + H""", +) + +entry( + index = 111, + label = "CH + OH <=> C + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+07, 'cm^3/(mol*s)'), n=2, Ea=(3000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH + OH <=> C + H2O""", +) + +entry( + index = 112, + label = "CH + O2 <=> HCO + O", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(3.3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (-1.975e+23, 'cm^3/(mol*s)'), + n = -2.473, + Ea = (19927.3, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH + O2 <=> HCO + O""", +) + +entry( + index = 113, + label = "CH + O2 <=> H + CO + O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.975e+23, 'cm^3/(mol*s)'), + n = -2.473, + Ea = (19927.3, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH + O2 <=> H + CO + O""", +) + +entry( + index = 114, + label = "CH + H2O <=> CH2O + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (8.5e+08, 'cm^3/(mol*s)'), + n = 1.144, + Ea = (-2051, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH + H2O <=> CH2O + H""", +) + +entry( + index = 115, + label = "CH + CO2 <=> HCO + CO", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (8.8e+06, 'cm^3/(mol*s)'), + n = 1.75, + Ea = (-1040, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (-5.268e+16, 'cm^3/(mol*s)'), + n = -0.723, + Ea = (18887.3, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH + CO2 <=> HCO + CO""", +) + +entry( + index = 116, + label = "CH + CO2 <=> H + CO + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.268e+16, 'cm^3/(mol*s)'), + n = -0.723, + Ea = (18887.3, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH + CO2 <=> H + CO + CO""", +) + +entry( + index = 117, + label = "CH + CH2O <=> CH2CO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(9.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(-517, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH + CH2O <=> CH2CO + H""", +) + +entry( + index = 118, + label = "C + OH <=> CO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C + OH <=> CO + H""", +) + +entry( + index = 119, + label = "C + O2 <=> CO + O", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C + O2 <=> CO + O""", +) + +entry( + index = 120, + label = "CH3OH <=> CH2(S) + H2O", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(3.1e+18, 's^-1'), n=-1.017, Ea=(91712, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (5.4e+23, 'cm^3/(mol*s)'), + n = -8.3446, + Ea = (99596, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.9922, + T3 = (943, 'K'), + T1 = (47310, 'K'), + T2 = (47110, 'K'), + efficiencies = {}, + ), + shortDesc = u"""The chemkin file reaction is CH3OH <=> CH2(S) + H2O""", +) + +entry( + index = 121, + label = "CH2OH + H <=> CH3OH", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(4.3e+15, 'cm^3/(mol*s)'), n=-0.79, Ea=(0, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (3.844e+37, 'cm^6/(mol^2*s)'), + n = -6.21, + Ea = (1333, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.25, + T3 = (210, 'K'), + T1 = (1434, 'K'), + T2 = (1e+30, 'K'), + efficiencies = {}, + ), + shortDesc = u"""The chemkin file reaction is CH2OH + H <=> CH3OH""", +) + +entry( + index = 122, + label = "CH3O + H <=> CH3OH", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(2.4e+12, 'cm^3/(mol*s)'), n=0.515, Ea=(50, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (4.66e+41, 'cm^6/(mol^2*s)'), + n = -7.44, + Ea = (14080, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.7, + T3 = (100, 'K'), + T1 = (90000, 'K'), + T2 = (10000, 'K'), + efficiencies = {'C': 2, 'O=C=O': 2, 'CC': 3, 'O': 6, '[H][H]': 2, 'N#N': 1, '[C-]#[O+]': 1.5}, + ), + shortDesc = u"""The chemkin file reaction is CH3O + H <=> CH3OH""", +) + +entry( + index = 123, + label = "CH3OH + H <=> CH2OH + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(66000, 'cm^3/(mol*s)'), n=2.728, Ea=(4449, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3OH + H <=> CH2OH + H2""", +) + +entry( + index = 124, + label = "CH3OH + H <=> CH3O + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(41000, 'cm^3/(mol*s)'), n=2.658, Ea=(9221, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3OH + H <=> CH3O + H2""", +) + +entry( + index = 125, + label = "CH3OH + O <=> CH2OH + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(2.1e+13, 'cm^3/(mol*s)'), n=0, Ea=(5305, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3OH + O <=> CH2OH + OH""", +) + +entry( + index = 126, + label = "CH3OH + O <=> CH3O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(3.7e+12, 'cm^3/(mol*s)'), n=0, Ea=(5305, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3OH + O <=> CH3O + OH""", +) + +entry( + index = 127, + label = "CH3OH + OH <=> CH2OH + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.5e+08, 'cm^3/(mol*s)'), + n = 1.4434, + Ea = (113, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH3OH + OH <=> CH2OH + H2O""", +) + +entry( + index = 128, + label = "CH3OH + OH <=> CH3O + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.7e+07, 'cm^3/(mol*s)'), + n = 1.4434, + Ea = (113, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH3OH + OH <=> CH3O + H2O""", +) + +entry( + index = 129, + label = "CH3OH + HO2 <=> CH2OH + H2O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (0.00035, 'cm^3/(mol*s)'), + n = 4.85, + Ea = (10346, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH3OH + HO2 <=> CH2OH + H2O2""", +) + +entry( + index = 130, + label = "CH3OH + HO2 <=> CH3O + H2O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (0.0015, 'cm^3/(mol*s)'), + n = 4.61, + Ea = (15828, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH3OH + HO2 <=> CH3O + H2O2""", +) + +entry( + index = 131, + label = "CH3OH + O2 <=> CH2OH + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (360000, 'cm^3/(mol*s)'), + n = 2.27, + Ea = (42760, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH3OH + O2 <=> CH2OH + HO2""", +) + +entry( + index = 132, + label = "CH3O + HO2 <=> CH3OH + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.4e+11, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3O + HO2 <=> CH3OH + O2""", +) + +entry( + index = 133, + label = "CH2OH <=> CH2O + H", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(7.37e+10, 's^-1'), n=0.811, Ea=(39558.7, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (3.5e+21, 'cm^3/(mol*s)'), + n = -1.99, + Ea = (23983.4, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.844, + T3 = (900, 'K'), + T1 = (1, 'K'), + T2 = (3315, 'K'), + efficiencies = {'O=C=O': 2, 'O': 6, '[H][H]': 2, '[He]': 0.67, '[C-]#[O+]': 1.5, '[Ar]': 0.85, 'C': 2, 'C=O': 2.5, 'CC': 3, 'CO': 3}, + ), + shortDesc = u"""The chemkin file reaction is CH2OH <=> CH2O + H""", +) + +entry( + index = 134, + label = "CH2OH + H <=> CH2O + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+06, 'cm^3/(mol*s)'), n=1.86, Ea=(147, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2OH + H <=> CH2O + H2""", +) + +entry( + index = 135, + label = "CH2OH + O <=> CH2O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(6.6e+13, 'cm^3/(mol*s)'), n=0, Ea=(-693, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2OH + O <=> CH2O + OH""", +) + +entry( + index = 136, + label = "CH2OH + OH <=> CH2O + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(2.4e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2OH + OH <=> CH2O + H2O""", +) + +entry( + index = 137, + label = "CH2OH + HO2 <=> CH2O + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2OH + HO2 <=> CH2O + H2O2""", +) + +entry( + index = 138, + label = "CH2OH + O2 <=> CH2O + HO2", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(7.2e+13, 'cm^3/(mol*s)'), n=0, Ea=(3736, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.9e+16, 'cm^3/(mol*s)'), n=-1.5, Ea=(0, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2OH + O2 <=> CH2O + HO2""", +) + +entry( + index = 139, + label = "CH2OH + CH3 <=> C2H4 + H2O", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (6.3e+24, 'cm^3/(mol*s)'), + n = -3.7134, + Ea = (2798, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.2e+25, 'cm^3/(mol*s)'), + n = -3.7867, + Ea = (3001, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.2e+27, 'cm^3/(mol*s)'), + n = -4.45, + Ea = (5345, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.2e+29, 'cm^3/(mol*s)'), + n = -5.0344, + Ea = (9245, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.7e+27, 'cm^3/(mol*s)'), + n = -4.1839, + Ea = (11152, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.9e+17, 'cm^3/(mol*s)'), + n = -1.3688, + Ea = (8978, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2OH + CH3 <=> C2H4 + H2O""", +) + +entry( + index = 140, + label = "CH2OH + HCO <=> CH3OH + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2OH + HCO <=> CH3OH + CO""", +) + +entry( + index = 141, + label = "CH2OH + HCO <=> CH2O + CH2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2OH + HCO <=> CH2O + CH2O""", +) + +entry( + index = 142, + label = "CH3OH + HCO <=> CH2OH + CH2O", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (4.91e-14, 'cm^3/(mol*s)'), + n = 7.37, + Ea = (9730.8, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (-0.0002939, 'cm^3/(mol*s)'), + n = 4.897, + Ea = (29658.1, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH3OH + HCO <=> CH2OH + CH2O""", +) + +entry( + index = 143, + label = "CH3OH + H + CO <=> CH2OH + CH2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (8.316e-05, 'cm^6/(mol^2*s)'), + n = 5.095, + Ea = (14283.2, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH3OH + H + CO <=> CH2OH + CH2O""", +) + +entry( + index = 144, + label = "CH2OH + CH2OH <=> CH3OH + CH2O", + degeneracy = 1, + kinetics = Arrhenius(A=(4.8e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2OH + CH2OH <=> CH3OH + CH2O""", +) + +entry( + index = 145, + label = "CH2OH + CH3O <=> CH3OH + CH2O", + degeneracy = 1, + kinetics = Arrhenius(A=(2.4e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2OH + CH3O <=> CH3OH + CH2O""", +) + +entry( + index = 146, + label = "CH3O <=> CH2O + H", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(1.13e+10, 's^-1'), n=1.21, Ea=(24068.8, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (6.02e+16, 'cm^3/(mol*s)'), + n = -0.547, + Ea = (18011.9, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.341, + T3 = (28, 'K'), + T1 = (1000, 'K'), + T2 = (2339, 'K'), + efficiencies = {'O=C=O': 2, 'O': 6, '[H][H]': 2, '[He]': 0.67, '[C-]#[O+]': 1.5, '[Ar]': 0.85, 'C': 2, 'C=O': 2.5, 'CC': 3, 'CO': 3}, + ), + shortDesc = u"""The chemkin file reaction is CH3O <=> CH2O + H""", +) + +entry( + index = 147, + label = "CH3O + H <=> CH2O + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(7.6e+08, 'cm^3/(mol*s)'), n=1.5, Ea=(-519, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3O + H <=> CH2O + H2""", +) + +entry( + index = 148, + label = "CH3O + O <=> CH2O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(3.8e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3O + O <=> CH2O + OH""", +) + +entry( + index = 149, + label = "CH3O + OH <=> CH2O + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.8e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3O + OH <=> CH2O + H2O""", +) + +entry( + index = 150, + label = "CH3O + HO2 <=> CH2O + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+11, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3O + HO2 <=> CH2O + H2O2""", +) + +entry( + index = 151, + label = "CH3O + O2 <=> CH2O + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(0.48, 'cm^3/(mol*s)'), n=3.567, Ea=(-1055, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3O + O2 <=> CH2O + HO2""", +) + +entry( + index = 152, + label = "CH3O + CO <=> CH3 + CO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (9.5e+25, 'cm^3/(mol*s)'), + n = -4.93, + Ea = (9080, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH3O + CO <=> CH3 + CO2""", +) + +entry( + index = 153, + label = "CH3O + CH3 <=> CH2O + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(2.4e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3O + CH3 <=> CH2O + CH4""", +) + +entry( + index = 154, + label = "CH3OH + CH3 <=> CH3O + CH4", + degeneracy = 1, + kinetics = Arrhenius( + A = (0.0125, 'cm^3/(mol*s)'), + n = 4.161, + Ea = (6002, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH3OH + CH3 <=> CH3O + CH4""", +) + +entry( + index = 155, + label = "CH3OH + CH3 <=> CH2OH + CH4", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.19e-07, 'cm^3/(mol*s)'), + n = 5.58, + Ea = (3896.3, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH3OH + CH3 <=> CH2OH + CH4""", +) + +entry( + index = 156, + label = "CH3OH + CH2(S) <=> CH2OH + CH3", + degeneracy = 1, + kinetics = Arrhenius( + A = (0.000354, 'cm^3/(mol*s)'), + n = 4.19, + Ea = (3600.4, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH3OH + CH2(S) <=> CH2OH + CH3""", +) + +entry( + index = 157, + label = "CH3OH + CH2(S) <=> CH3O + CH3", + degeneracy = 1, + kinetics = Arrhenius( + A = (0.000136, 'cm^3/(mol*s)'), + n = 4.26, + Ea = (5626, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH3OH + CH2(S) <=> CH3O + CH3""", +) + +entry( + index = 158, + label = "CH3OH + HCO <=> CH3O + CH2O", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (0.00121, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (23046.1, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (-7.243e+06, 'cm^3/(mol*s)'), + n = 1.867, + Ea = (42973.4, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH3OH + HCO <=> CH3O + CH2O""", +) + +entry( + index = 159, + label = "CH3OH + H + CO <=> CH3O + CH2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.049e+06, 'cm^6/(mol^2*s)'), + n = 2.065, + Ea = (27598.5, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH3OH + H + CO <=> CH3O + CH2O""", +) + +entry( + index = 160, + label = "CH3O + CH3O <=> CH3OH + CH2O", + degeneracy = 1, + kinetics = Arrhenius(A=(6e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3O + CH3O <=> CH3OH + CH2O""", +) + +entry( + index = 161, + label = "CH3OOH <=> CH3O + OH", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(4.1e+19, 's^-1'), n=-1.153, Ea=(44226, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (3.9e+42, 'cm^3/(mol*s)'), + n = -7.502, + Ea = (46730, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.8375, + T3 = (36562, 'K'), + T1 = (498.8, 'K'), + T2 = (9990, 'K'), + efficiencies = {}, + ), + shortDesc = u"""The chemkin file reaction is CH3OOH <=> CH3O + OH""", +) + +entry( + index = 162, + label = "CH3OOH + H <=> CH2OOH + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(5.4e+10, 'cm^3/(mol*s)'), n=0, Ea=(1860, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3OOH + H <=> CH2OOH + H2""", +) + +entry( + index = 163, + label = "CH3OOH + H <=> CH3OO + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(5.4e+10, 'cm^3/(mol*s)'), n=0, Ea=(1860, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3OOH + H <=> CH3OO + H2""", +) + +entry( + index = 164, + label = "CH3OOH + H <=> CH3O + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.2e+10, 'cm^3/(mol*s)'), n=0, Ea=(1860, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3OOH + H <=> CH3O + H2O""", +) + +entry( + index = 165, + label = "CH3OOH + O <=> CH2OOH + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.6e+13, 'cm^3/(mol*s)'), n=0, Ea=(4750, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3OOH + O <=> CH2OOH + OH""", +) + +entry( + index = 166, + label = "CH3OOH + O <=> CH3OO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(8.7e+12, 'cm^3/(mol*s)'), n=0, Ea=(4750, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3OOH + O <=> CH3OO + OH""", +) + +entry( + index = 167, + label = "CH3OOH + OH <=> CH3OO + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.1e+12, 'cm^3/(mol*s)'), n=0, Ea=(-437, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3OOH + OH <=> CH3OO + H2O""", +) + +entry( + index = 168, + label = "CH3OOH + OH <=> CH2OOH + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(7.2e+11, 'cm^3/(mol*s)'), n=0, Ea=(-258, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3OOH + OH <=> CH2OOH + H2O""", +) + +entry( + index = 169, + label = "CH3OOH + HO2 <=> CH3OO + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(41000, 'cm^3/(mol*s)'), n=2.5, Ea=(10206, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3OOH + HO2 <=> CH3OO + H2O2""", +) + +entry( + index = 170, + label = "CH3OO + H <=> CH3O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3OO + H <=> CH3O + OH""", +) + +entry( + index = 171, + label = "CH3OO + O <=> CH3O + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.85e+10, 'cm^3/(mol*s)'), n=1, Ea=(-724, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3OO + O <=> CH3O + O2""", +) + +entry( + index = 172, + label = "CH3OO + OH <=> CH3OH + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.7e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3OO + OH <=> CH3OH + O2""", +) + +entry( + index = 173, + label = "CH3OO + HO2 <=> CH3OOH + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.5e+11, 'cm^3/(mol*s)'), n=0, Ea=(-1490, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3OO + HO2 <=> CH3OOH + O2""", +) + +entry( + index = 174, + label = "CH3OO + CH3 <=> CH3O + CH3O", + degeneracy = 1, + kinetics = Arrhenius(A=(5.1e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1411, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3OO + CH3 <=> CH3O + CH3O""", +) + +entry( + index = 175, + label = "CH3OO + CH4 <=> CH3OOH + CH3", + degeneracy = 1, + kinetics = Arrhenius( + A = (0.00445, 'cm^3/(mol*s)'), + n = 4.691, + Ea = (19868, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH3OO + CH4 <=> CH3OOH + CH3""", +) + +entry( + index = 176, + label = "CH3OO + CH2OH <=> CH2O + CH3OOH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3OO + CH2OH <=> CH2O + CH3OOH""", +) + +entry( + index = 177, + label = "CH3OO + HCO <=> CH3O + H + CO2", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3OO + HCO <=> CH3O + H + CO2""", +) + +entry( + index = 178, + label = "CH3OO + CO <=> CH3O + CO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (160000, 'cm^3/(mol*s)'), + n = 2.18, + Ea = (17940, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH3OO + CO <=> CH3O + CO2""", +) + +entry( + index = 179, + label = "CH3OO + CH2O <=> CH3OOH + HCO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.981e+09, 'cm^3/(mol*s)'), + n = 1.111, + Ea = (12499.5, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH3OO + CH2O <=> CH3OOH + HCO""", +) + +entry( + index = 180, + label = "CH3OO + CH2O <=> CH3OOH + H + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.454e+14, 'cm^3/(mol*s)'), + n = 0.027, + Ea = (30133.3, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH3OO + CH2O <=> CH3OOH + H + CO""", +) + +entry( + index = 181, + label = "CH3OO + CH3O <=> CH2O + CH3OOH", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+11, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3OO + CH3O <=> CH2O + CH3OOH""", +) + +entry( + index = 182, + label = "CH3OO + CH3OH <=> CH3OOH + CH2OH", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+13, 'cm^3/(mol*s)'), n=0, Ea=(19400, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3OO + CH3OH <=> CH3OOH + CH2OH""", +) + +entry( + index = 183, + label = "CH3OO + CH3OO <=> CH3O + CH3O + O2", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.1e+18, 'cm^3/(mol*s)'), + n = -2.4, + Ea = (1800, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(7e+10, 'cm^3/(mol*s)'), n=0, Ea=(800, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is CH3OO + CH3OO <=> CH3O + CH3O + O2""", +) + +entry( + index = 184, + label = "CH3OO + CH3OO <=> CH3OH + CH2O + O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (2e+11, 'cm^3/(mol*s)'), + n = -0.55, + Ea = (-1600, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH3OO + CH3OO <=> CH3OH + CH2O + O2""", +) + +entry( + index = 185, + label = "CH2OOH <=> CH2O + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.04, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(9.6e+10, 's^-1'), n=-0.925, Ea=(1567, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.4e+12, 's^-1'), n=-0.925, Ea=(1567, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.5e+13, 's^-1'), n=-0.927, Ea=(1579, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(7e+14, 's^-1'), n=-1.064, Ea=(1744, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2OOH <=> CH2O + OH""", +) + +entry( + index = 186, + label = "HCOH <=> CO + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(6.56e+13, 's^-1'), n=0, Ea=(49465, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HCOH <=> CO + H2""", +) + +entry( + index = 187, + label = "HCOH <=> CH2O", + degeneracy = 1, + kinetics = Arrhenius(A=(5.15e+13, 's^-1'), n=0, Ea=(32109, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HCOH <=> CH2O""", +) + +entry( + index = 188, + label = "HCOH + H <=> CH2O + H", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HCOH + H <=> CH2O + H""", +) + +entry( + index = 189, + label = "HCOH + H <=> HCO + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HCOH + H <=> HCO + H2""", +) + +entry( + index = 190, + label = "HCOH + H <=> H + CO + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HCOH + H <=> H + CO + H2""", +) + +entry( + index = 191, + label = "HCOH + O <=> CO2 + H + H", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HCOH + O <=> CO2 + H + H""", +) + +entry( + index = 192, + label = "HCOH + OH <=> HCO + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HCOH + OH <=> HCO + H2O""", +) + +entry( + index = 193, + label = "HCOH + OH <=> H + CO + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HCOH + OH <=> H + CO + H2O""", +) + +entry( + index = 194, + label = "CH3 + CH3 <=> C2H6", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius( + A = (9.5e+14, 'cm^3/(mol*s)'), + n = -0.538, + Ea = (179, 'cal/mol'), + T0 = (1, 'K'), + ), + arrheniusLow = Arrhenius( + A = (1.269e+41, 'cm^6/(mol^2*s)'), + n = -7, + Ea = (2762, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.62, + T3 = (73, 'K'), + T1 = (1180, 'K'), + T2 = (1e+30, 'K'), + efficiencies = {}, + ), + shortDesc = u"""The chemkin file reaction is CH3 + CH3 <=> C2H6""", +) + +entry( + index = 195, + label = "C2H6 + H <=> C2H5 + H2", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(7350, 'cm^3/(mol*s)'), n=3.1, Ea=(5340.02, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (3.26e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (13666.8, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H6 + H <=> C2H5 + H2""", +) + +entry( + index = 196, + label = "C2H6 + O <=> C2H5 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(180000, 'cm^3/(mol*s)'), n=2.8, Ea=(5800, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2H6 + O <=> C2H5 + OH""", +) + +entry( + index = 197, + label = "C2H6 + OH <=> C2H5 + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.61e+06, 'cm^3/(mol*s)'), + n = 2.224, + Ea = (740.73, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is C2H6 + OH <=> C2H5 + H2O""", +) + +entry( + index = 198, + label = "C2H6 + HO2 <=> C2H5 + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(26, 'cm^3/(mol*s)'), n=3.37, Ea=(15900, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2H6 + HO2 <=> C2H5 + H2O2""", +) + +entry( + index = 199, + label = "C2H6 + O2 <=> C2H5 + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.92e+07, 'cm^3/(mol*s)'), + n = 1.9, + Ea = (49548, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is C2H6 + O2 <=> C2H5 + HO2""", +) + +entry( + index = 200, + label = "C2H6 + CH3 <=> C2H5 + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(35, 'cm^3/(mol*s)'), n=3.44, Ea=(10384, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2H6 + CH3 <=> C2H5 + CH4""", +) + +entry( + index = 201, + label = "C2H6 + CH2(S) <=> C2H5 + CH3", + degeneracy = 1, + kinetics = Arrhenius(A=(1.2e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2H6 + CH2(S) <=> C2H5 + CH3""", +) + +entry( + index = 202, + label = "C2H6 + CH3OO <=> CH3OOH + C2H5", + degeneracy = 1, + kinetics = Arrhenius(A=(19, 'cm^3/(mol*s)'), n=3.64, Ea=(17100, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2H6 + CH3OO <=> CH3OOH + C2H5""", +) + +entry( + index = 203, + label = "C2H4 + H <=> C2H5", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius( + A = (1.4e+09, 'cm^3/(mol*s)'), + n = 1.463, + Ea = (1355, 'cal/mol'), + T0 = (1, 'K'), + ), + arrheniusLow = Arrhenius( + A = (2e+39, 'cm^6/(mol^2*s)'), + n = -6.642, + Ea = (5769, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = -0.569, + T3 = (299, 'K'), + T1 = (9147, 'K'), + T2 = (152.4, 'K'), + efficiencies = {'[C-]#[O+]': 1.5, '[H][H]': 2, 'O=C=O': 3, 'O': 10, 'N#N': 1.2}, + ), + shortDesc = u"""The chemkin file reaction is C2H4 + H <=> C2H5""", +) + +entry( + index = 204, + label = "C2H5 + H <=> C2H6", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius( + A = (5.2e+17, 'cm^3/(mol*s)'), + n = -0.99, + Ea = (1580, 'cal/mol'), + T0 = (1, 'K'), + ), + arrheniusLow = Arrhenius( + A = (1.99e+41, 'cm^6/(mol^2*s)'), + n = -7.08, + Ea = (6685, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.8422, + T3 = (125, 'K'), + T1 = (2219, 'K'), + T2 = (6882, 'K'), + efficiencies = {'C': 2, 'O=C=O': 2, 'CC': 3, 'O': 6, '[H][H]': 2, 'N#N': 1, '[C-]#[O+]': 1.5, '[Ar]': 0.7}, + ), + shortDesc = u"""The chemkin file reaction is C2H5 + H <=> C2H6""", +) + +entry( + index = 205, + label = "C2H5 + O <=> CH3 + CH2O", + degeneracy = 1, + kinetics = Arrhenius(A=(4.2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2H5 + O <=> CH3 + CH2O""", +) + +entry( + index = 206, + label = "C2H5 + O <=> CH3CHO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(5.3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2H5 + O <=> CH3CHO + H""", +) + +entry( + index = 207, + label = "C2H5 + O <=> C2H4 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(3.1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2H5 + O <=> C2H4 + OH""", +) + +entry( + index = 208, + label = "C2H5 + OH <=> C2H4 + H2O", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.3e+19, 'cm^3/(mol*s)'), + n = -1.96, + Ea = (273, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.2e+19, 'cm^3/(mol*s)'), + n = -1.9533, + Ea = (239, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.1e+19, 'cm^3/(mol*s)'), + n = -2.1007, + Ea = (625, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.9e+22, 'cm^3/(mol*s)'), + n = -2.9892, + Ea = (3863, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.8e+24, 'cm^3/(mol*s)'), + n = -3.3287, + Ea = (7749, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.7e+18, 'cm^3/(mol*s)'), + n = -1.5805, + Ea = (7999, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H5 + OH <=> C2H4 + H2O""", +) + +entry( + index = 209, + label = "C2H5 + OH <=> CH3 + CH2OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (9.2e+17, 'cm^3/(mol*s)'), + n = -1.2994, + Ea = (2505, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.1e+18, 'cm^3/(mol*s)'), + n = -1.3206, + Ea = (2569, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.7e+18, 'cm^3/(mol*s)'), + n = -1.5182, + Ea = (3185, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.5e+21, 'cm^3/(mol*s)'), + n = -2.3515, + Ea = (6023, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.9e+25, 'cm^3/(mol*s)'), + n = -3.2495, + Ea = (10576, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.5e+22, 'cm^3/(mol*s)'), + n = -2.4427, + Ea = (12647, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H5 + OH <=> CH3 + CH2OH""", +) + +entry( + index = 210, + label = "C2H5 + HO2 <=> CH3CH2O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(3.1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2H5 + HO2 <=> CH3CH2O + OH""", +) + +entry( + index = 211, + label = "C2H5 + O2 <=> CH3CH2OO", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(1.5e+15, 'cm^3/(mol*s)'), n=-1, Ea=(0, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius(A=(3.3e+31, 'cm^6/(mol^2*s)'), n=-4.9, Ea=(0, 'cal/mol'), T0=(1, 'K')), + alpha = 1e-30, + T3 = (540, 'K'), + T1 = (1e+30, 'K'), + T2 = (1e-30, 'K'), + efficiencies = {}, + ), + shortDesc = u"""The chemkin file reaction is C2H5 + O2 <=> CH3CH2OO""", +) + +entry( + index = 212, + label = "C2H6 + HCO <=> C2H5 + CH2O", + degeneracy = 1, + kinetics = Arrhenius(A=(2.3, 'cm^3/(mol*s)'), n=3.74, Ea=(16933, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2H6 + HCO <=> C2H5 + CH2O""", +) + +entry( + index = 213, + label = "C2H5 + HCO <=> CH2CHO + CH3", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (9.2e+17, 'cm^3/(mol*s)'), + n = -1.2994, + Ea = (2505, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.1e+18, 'cm^3/(mol*s)'), + n = -1.3206, + Ea = (2569, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.7e+18, 'cm^3/(mol*s)'), + n = -1.5182, + Ea = (3185, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.5e+21, 'cm^3/(mol*s)'), + n = -2.3515, + Ea = (6023, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.9e+25, 'cm^3/(mol*s)'), + n = -3.2495, + Ea = (10576, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.5e+22, 'cm^3/(mol*s)'), + n = -2.4427, + Ea = (12647, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H5 + HCO <=> CH2CHO + CH3""", +) + +entry( + index = 214, + label = "C2H5 + CH3 <=> C2H4 + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(9e+11, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2H5 + CH3 <=> C2H4 + CH4""", +) + +entry( + index = 215, + label = "C2H5 + HCO <=> C2H6 + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(4.3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2H5 + HCO <=> C2H6 + CO""", +) + +entry( + index = 216, + label = "C2H5 + CH3OO <=> CH3O + CH3CH2O", + degeneracy = 1, + kinetics = Arrhenius(A=(5.1e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1410, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2H5 + CH3OO <=> CH3O + CH3CH2O""", +) + +entry( + index = 217, + label = "C2H5 + C2H5 <=> C2H6 + C2H4", + degeneracy = 1, + kinetics = Arrhenius(A=(1.5e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2H5 + C2H5 <=> C2H6 + C2H4""", +) + +entry( + index = 218, + label = "C2H3 + H <=> C2H4", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(3.9e+13, 'cm^3/(mol*s)'), n=0.2, Ea=(0, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius(A=(2.1e+24, 'cm^6/(mol^2*s)'), n=-1.3, Ea=(0, 'cal/mol'), T0=(1, 'K')), + alpha = 0.5, + T3 = (1e-30, 'K'), + T1 = (1e+30, 'K'), + T2 = (1e+30, 'K'), + efficiencies = {}, + ), + shortDesc = u"""The chemkin file reaction is C2H3 + H <=> C2H4""", +) + +entry( + index = 219, + label = "C2H4 <=> H2CC + H2", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(8e+12, 's^-1'), n=0.44, Ea=(88800, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (7e+50, 'cm^3/(mol*s)'), + n = -9.31, + Ea = (99900, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.735, + T3 = (180, 'K'), + T1 = (1035, 'K'), + T2 = (5417, 'K'), + efficiencies = {'O': 6, '[Ar]': 0.7}, + ), + shortDesc = u"""The chemkin file reaction is C2H4 <=> H2CC + H2""", +) + +entry( + index = 220, + label = "C2H4 + H <=> C2H3 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(240, 'cm^3/(mol*s)'), n=3.62, Ea=(11266, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2H4 + H <=> C2H3 + H2""", +) + +entry( + index = 221, + label = "C2H4 + O <=> CH3 + HCO", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(3.9e+12, 'cm^3/(mol*s)'), n=0, Ea=(1494, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (-2.335e+22, 'cm^3/(mol*s)'), + n = -2.473, + Ea = (21421.3, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(6.2e+13, 'cm^3/(mol*s)'), n=0, Ea=(6855, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (-3.711e+23, 'cm^3/(mol*s)'), + n = -2.473, + Ea = (26782.3, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H4 + O <=> CH3 + HCO""", +) + +entry( + index = 222, + label = "C2H4 + O <=> CH3 + H + CO", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (2.335e+22, 'cm^3/(mol*s)'), + n = -2.473, + Ea = (21421.3, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.711e+23, 'cm^3/(mol*s)'), + n = -2.473, + Ea = (26782.3, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H4 + O <=> CH3 + H + CO""", +) + +entry( + index = 223, + label = "C2H4 + O <=> CH2CHO + H", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1.7e+12, 'cm^3/(mol*s)'), n=0, Ea=(1494, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.8e+13, 'cm^3/(mol*s)'), n=0, Ea=(6855, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H4 + O <=> CH2CHO + H""", +) + +entry( + index = 224, + label = "C2H4 + OH <=> C2H3 + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(0.13, 'cm^3/(mol*s)'), n=4.2, Ea=(-860, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2H4 + OH <=> C2H3 + H2O""", +) + +entry( + index = 225, + label = "C2H4 + OH <=> CH3 + CH2O", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.025, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(5.4, 'cm^3/(mol*s)'), n=2.92, Ea=(-1733, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(32, 'cm^3/(mol*s)'), n=2.71, Ea=(-1172, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(560, 'cm^3/(mol*s)'), n=2.36, Ea=(-181, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(180000, 'cm^3/(mol*s)'), n=1.68, Ea=(2061, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (2.4e+09, 'cm^3/(mol*s)'), + n = 0.56, + Ea = (6007, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.8e+13, 'cm^3/(mol*s)'), + n = -0.5, + Ea = (11455, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H4 + OH <=> CH3 + CH2O""", +) + +entry( + index = 226, + label = "C2H4 + OH <=> CH3CHO + H", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.025, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (2.4e-07, 'cm^3/(mol*s)'), + n = 5.3, + Ea = (-2051, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (8.7e-05, 'cm^3/(mol*s)'), + n = 4.57, + Ea = (-618, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(0.4, 'cm^3/(mol*s)'), n=3.54, Ea=(1882, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(0.024, 'cm^3/(mol*s)'), n=3.91, Ea=(1723, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (8.3e+08, 'cm^3/(mol*s)'), + n = 1.01, + Ea = (10507, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.8e+09, 'cm^3/(mol*s)'), + n = 0.81, + Ea = (13867, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H4 + OH <=> CH3CHO + H""", +) + +entry( + index = 227, + label = "C2H4 + OH <=> CH2CHOH + H", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.025, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(10000, 'cm^3/(mol*s)'), n=2.6, Ea=(4121, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(11000, 'cm^3/(mol*s)'), n=2.6, Ea=(4129, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(15000, 'cm^3/(mol*s)'), n=2.56, Ea=(4238, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(320000, 'cm^3/(mol*s)'), n=2.19, Ea=(5256, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (1.9e+08, 'cm^3/(mol*s)'), + n = 1.43, + Ea = (7829, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (8.6e+10, 'cm^3/(mol*s)'), + n = 0.75, + Ea = (11491, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H4 + OH <=> CH2CHOH + H""", +) + +entry( + index = 228, + label = "C2H4 + OH <=> CH2CH2OH", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.01, 0.025, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (2.76e+47, 'cm^3/(mol*s)'), + n = -11.64, + Ea = (11099, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.02e+37, 'cm^3/(mol*s)'), + n = -9.76, + Ea = (1995, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.02e+37, 'cm^3/(mol*s)'), + n = -9.65, + Ea = (2363, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.02e+37, 'cm^3/(mol*s)'), + n = -8.14, + Ea = (8043, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.02e+37, 'cm^3/(mol*s)'), + n = -7.77, + Ea = (10736, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.02e+37, 'cm^3/(mol*s)'), + n = -7.44, + Ea = (14269, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + PDepArrhenius( + pressures = ([0.025, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (4.96e+37, 'cm^3/(mol*s)'), + n = -8.68, + Ea = (5355, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.56e+35, 'cm^3/(mol*s)'), + n = -7.79, + Ea = (5017, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.29e+31, 'cm^3/(mol*s)'), + n = -6.91, + Ea = (2855, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.02e+26, 'cm^3/(mol*s)'), + n = -4.87, + Ea = (2297, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.79e+19, 'cm^3/(mol*s)'), + n = -2.41, + Ea = (1011, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H4 + OH <=> CH2CH2OH""", +) + +entry( + index = 229, + label = "C2H4 + HO2 <=> C2H5 + O2", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01316, 0.98692, 9.86923, 98.6923], 'atm'), + arrhenius = [ + Arrhenius( + A = (2.8e+12, 'cm^3/(mol*s)'), + n = -0.447, + Ea = (12658.5, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.407e+08, 'cm^3/(mol*s)'), + n = 0.818, + Ea = (12089.9, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (9.504e+14, 'cm^3/(mol*s)'), + n = -1.012, + Ea = (16582, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.553e+22, 'cm^3/(mol*s)'), + n = -3.074, + Ea = (22635.2, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H4 + HO2 <=> C2H5 + O2""", +) + +entry( + index = 230, + label = "C2H4 + HO2 <=> cC2H4O + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01316, 0.98692, 9.86923, 98.6923], 'atm'), + arrhenius = [ + Arrhenius( + A = (33420, 'cm^3/(mol*s)'), + n = 2.311, + Ea = (13735.5, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.796e+06, 'cm^3/(mol*s)'), + n = 1.809, + Ea = (14760.6, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.181e+09, 'cm^3/(mol*s)'), + n = 1.006, + Ea = (16673.5, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.892e+15, 'cm^3/(mol*s)'), + n = -0.736, + Ea = (21411.3, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H4 + HO2 <=> cC2H4O + OH""", +) + +entry( + index = 231, + label = "C2H4 + HO2 <=> CH3CH2OO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01316, 0.98692, 9.86923, 98.6923, 1000], 'atm'), + arrhenius = [ + Arrhenius( + A = (2.603e+47, 'cm^3/(mol*s)'), + n = -12.45, + Ea = (18714.7, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.596e+47, 'cm^3/(mol*s)'), + n = -12.159, + Ea = (20887.1, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.602e+45, 'cm^3/(mol*s)'), + n = -11.101, + Ea = (21253.5, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.005e+41, 'cm^3/(mol*s)'), + n = -9.543, + Ea = (21399.2, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (11.24, 'cm^3/(mol*s)'), + n = 2.95, + Ea = (7093.14, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H4 + HO2 <=> CH3CH2OO""", +) + +entry( + index = 232, + label = "C2H4 + HO2 <=> CH2CH2OOH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01316, 0.98692, 9.86923, 98.6923, 1000], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.323e+07, 'cm^3/(mol*s)'), + n = -0.142, + Ea = (11075.9, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (143800, 'cm^3/(mol*s)'), + n = 0.878, + Ea = (7815.54, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.377e+16, 'cm^3/(mol*s)'), + n = -2.209, + Ea = (13289.2, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.496e+26, 'cm^3/(mol*s)'), + n = -4.893, + Ea = (19947.9, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (28180, 'cm^3/(mol*s)'), + n = 2.487, + Ea = (14734, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H4 + HO2 <=> CH2CH2OOH""", +) + +entry( + index = 233, + label = "C2H4 + O2 <=> C2H3 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(7.1e+13, 'cm^3/(mol*s)'), n=0, Ea=(60010, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2H4 + O2 <=> C2H3 + HO2""", +) + +entry( + index = 234, + label = "C2H4 + CH3 <=> C2H3 + CH4", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(976, 'cm^3/(mol*s)'), n=2.947, Ea=(15148, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (8.13e-05, 'cm^3/(mol*s)'), + n = 4.417, + Ea = (8835.8, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H4 + CH3 <=> C2H3 + CH4""", +) + +entry( + index = 235, + label = "C2H4 + CH2(S) <=> C2H3 + CH3", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.77e+19, 'cm^3/(mol*s)'), + n = -1.95, + Ea = (6787, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.68e+19, 'cm^3/(mol*s)'), + n = -1.8, + Ea = (4310, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.16e+24, 'cm^3/(mol*s)'), + n = -3.19, + Ea = (9759, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.89e+24, 'cm^3/(mol*s)'), + n = -3.08, + Ea = (13894, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.36e+29, 'cm^3/(mol*s)'), + n = -4.28, + Ea = (23849, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (4.3e+12, 'cm^3/(mol*s)'), + n = 0.19, + Ea = (-110, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(2.26e+11, 'cm^3/(mol*s)'), n=0.54, Ea=(48, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (4.92e+09, 'cm^3/(mol*s)'), + n = 1.02, + Ea = (600, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.47e+08, 'cm^3/(mol*s)'), + n = 1.33, + Ea = (1228, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (8.11e+10, 'cm^3/(mol*s)'), + n = 0.55, + Ea = (5507, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H4 + CH2(S) <=> C2H3 + CH3""", +) + +entry( + index = 236, + label = "C2H2 + H <=> C2H3", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius( + A = (1.7e+10, 'cm^3/(mol*s)'), + n = 1.266, + Ea = (2709, 'cal/mol'), + T0 = (1, 'K'), + ), + arrheniusLow = Arrhenius( + A = (6.3e+31, 'cm^6/(mol^2*s)'), + n = -4.664, + Ea = (3780, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.7878, + T3 = (-10212, 'K'), + T1 = (1e-30, 'K'), + efficiencies = {'[C-]#[O+]': 2, '[H][H]': 2, 'O=C=O': 3, 'O': 5}, + ), + shortDesc = u"""The chemkin file reaction is C2H2 + H <=> C2H3""", +) + +entry( + index = 237, + label = "C2H3 + H <=> C2H2 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(4.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2H3 + H <=> C2H2 + H2""", +) + +entry( + index = 238, + label = "C2H3 + O <=> CH2CO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2H3 + O <=> CH2CO + H""", +) + +entry( + index = 239, + label = "C2H3 + OH <=> C2H2 + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2H3 + OH <=> C2H2 + H2O""", +) + +entry( + index = 240, + label = "C2H3 + HO2 <=> CH2CHO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2H3 + HO2 <=> CH2CHO + OH""", +) + +entry( + index = 241, + label = "C2H3 + O2 <=> CH2CHOO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.6e+24, 'cm^3/(mol*s)'), + n = -5.45, + Ea = (9662, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.8e-09, 'cm^3/(mol*s)'), + n = 4.15, + Ea = (-4707, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (3.5e+56, 'cm^3/(mol*s)'), + n = -15.01, + Ea = (19160, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.4e+22, 'cm^3/(mol*s)'), + n = -4.52, + Ea = (2839, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.3e+64, 'cm^3/(mol*s)'), + n = -16.97, + Ea = (21290, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(2e+26, 'cm^3/(mol*s)'), n=-5.43, Ea=(2725, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (3.3e+61, 'cm^3/(mol*s)'), + n = -15.79, + Ea = (20150, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.1e+28, 'cm^3/(mol*s)'), + n = -5.89, + Ea = (3154, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (7.3e+53, 'cm^3/(mol*s)'), + n = -13.11, + Ea = (17300, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.1e+29, 'cm^3/(mol*s)'), + n = -5.8, + Ea = (3520, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (4.2e+48, 'cm^3/(mol*s)'), + n = -11.21, + Ea = (16000, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.5e+28, 'cm^3/(mol*s)'), + n = -5.37, + Ea = (3636, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (2.3e+43, 'cm^3/(mol*s)'), + n = -9.38, + Ea = (14810, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.3e+27, 'cm^3/(mol*s)'), + n = -4.95, + Ea = (3610, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (3.4e+39, 'cm^3/(mol*s)'), + n = -8.04, + Ea = (14360, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(1e+27, 'cm^3/(mol*s)'), n=-4.72, Ea=(3680, 'cal/mol'), T0=(1, 'K')), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H3 + O2 <=> CH2CHOO""", +) + +entry( + index = 242, + label = "C2H3 + O2 <=> CHCHO + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (3.9e+11, 'cm^3/(mol*s)'), + n = -0.11, + Ea = (2131, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(9.9e+11, 'cm^3/(mol*s)'), n=-0.66, Ea=(-1, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1.1e+09, 'cm^3/(mol*s)'), n=0.55, Ea=(46, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (6.9e+14, 'cm^3/(mol*s)'), + n = -1.16, + Ea = (4542, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(8.5e+08, 'cm^3/(mol*s)'), n=0.56, Ea=(1, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (2.8e+13, 'cm^3/(mol*s)'), + n = -0.72, + Ea = (3479, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(2.8e+14, 'cm^3/(mol*s)'), n=-1.83, Ea=(5, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5e+11, 'cm^3/(mol*s)'), n=-0.14, Ea=(1995, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (2.6e+20, 'cm^3/(mol*s)'), + n = -2.84, + Ea = (7530, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.4e+10, 'cm^3/(mol*s)'), + n = 0.23, + Ea = (1573, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(9.2e+14, 'cm^3/(mol*s)'), n=-2.26, Ea=(0, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (1.7e+14, 'cm^3/(mol*s)'), + n = -0.82, + Ea = (4450, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (6.1e+25, 'cm^3/(mol*s)'), + n = -4.21, + Ea = (13050, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.4e+11, 'cm^3/(mol*s)'), + n = 0.05, + Ea = (3774, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.7e+30, 'cm^3/(mol*s)'), + n = -5.35, + Ea = (18430, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.2e+11, 'cm^3/(mol*s)'), + n = -0.02, + Ea = (5338, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H3 + O2 <=> CHCHO + OH""", +) + +entry( + index = 243, + label = "C2H3 + O2 <=> CH2CO + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(870, 'cm^3/(mol*s)'), n=2.41, Ea=(6061, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(0.18, 'cm^3/(mol*s)'), n=3.12, Ea=(1331, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(890, 'cm^3/(mol*s)'), n=2.41, Ea=(6078, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(0.21, 'cm^3/(mol*s)'), n=3.11, Ea=(1383, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(940, 'cm^3/(mol*s)'), n=2.4, Ea=(6112, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(0.27, 'cm^3/(mol*s)'), n=3.08, Ea=(1496, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1100, 'cm^3/(mol*s)'), n=2.39, Ea=(6180, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(0.53, 'cm^3/(mol*s)'), n=3.01, Ea=(1777, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1100, 'cm^3/(mol*s)'), n=2.38, Ea=(6179, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.4, 'cm^3/(mol*s)'), n=2.9, Ea=(2225, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1400, 'cm^3/(mol*s)'), n=2.36, Ea=(6074, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(0.42, 'cm^3/(mol*s)'), n=2.93, Ea=(2052, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (2.5e+06, 'cm^3/(mol*s)'), + n = 1.42, + Ea = (8480, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (0.00012, 'cm^3/(mol*s)'), + n = 4.21, + Ea = (2043, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.7e+10, 'cm^3/(mol*s)'), + n = 0.36, + Ea = (12010, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(0.0013, 'cm^3/(mol*s)'), n=3.97, Ea=(3414, 'cal/mol'), T0=(1, 'K')), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H3 + O2 <=> CH2CO + OH""", +) + +entry( + index = 244, + label = "C2H3 + O2 <=> CH2CHO + O", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (7.2e+20, 'cm^3/(mol*s)'), + n = -2.67, + Ea = (6742, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.2e+10, 'cm^3/(mol*s)'), + n = 0.62, + Ea = (-278, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(7e+20, 'cm^3/(mol*s)'), n=-2.67, Ea=(6713, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (1.3e+10, 'cm^3/(mol*s)'), + n = 0.62, + Ea = (-248, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(9e+20, 'cm^3/(mol*s)'), n=-2.7, Ea=(6724, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.5e+10, 'cm^3/(mol*s)'), n=0.6, Ea=(-163, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (6.5e+20, 'cm^3/(mol*s)'), + n = -2.65, + Ea = (6489, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(1.8e+10, 'cm^3/(mol*s)'), n=0.58, Ea=(38, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (4.1e+20, 'cm^3/(mol*s)'), + n = -2.53, + Ea = (6406, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(8.9e+09, 'cm^3/(mol*s)'), n=0.67, Ea=(248, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.6e+23, 'cm^3/(mol*s)'), + n = -3.22, + Ea = (8697, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(6.7e+09, 'cm^3/(mol*s)'), n=0.72, Ea=(778, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (2.9e+25, 'cm^3/(mol*s)'), + n = -3.77, + Ea = (11530, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.4e+09, 'cm^3/(mol*s)'), + n = 0.92, + Ea = (1219, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (9.3e+25, 'cm^3/(mol*s)'), + n = -3.8, + Ea = (13910, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.1e+07, 'cm^3/(mol*s)'), + n = 1.28, + Ea = (1401, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H3 + O2 <=> CH2CHO + O""", +) + +entry( + index = 245, + label = "C2H3 + O2 <=> C2H2 + HO2", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.1e+07, 'cm^3/(mol*s)'), + n = 1.28, + Ea = (3322, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(48, 'cm^3/(mol*s)'), n=2.75, Ea=(-796, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (7.8e+06, 'cm^3/(mol*s)'), + n = 1.33, + Ea = (3216, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(52, 'cm^3/(mol*s)'), n=2.73, Ea=(-768, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.2e+07, 'cm^3/(mol*s)'), + n = 1.27, + Ea = (3311, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(56, 'cm^3/(mol*s)'), n=2.73, Ea=(-659, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (2.2e+07, 'cm^3/(mol*s)'), + n = 1.19, + Ea = (3367, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(46, 'cm^3/(mol*s)'), n=2.76, Ea=(-493, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1.1e+08, 'cm^3/(mol*s)'), n=1, Ea=(3695, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.8, 'cm^3/(mol*s)'), n=3.07, Ea=(-601, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.3e+11, 'cm^3/(mol*s)'), + n = 0.12, + Ea = (5872, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(5.5, 'cm^3/(mol*s)'), n=3.07, Ea=(86, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.2e+09, 'cm^3/(mol*s)'), + n = 0.82, + Ea = (5617, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(4.5e+08, 'cm^3/(mol*s)'), n=0, Ea=(955, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.1e+17, 'cm^3/(mol*s)'), + n = -1.45, + Ea = (12230, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(20, 'cm^3/(mol*s)'), n=2.94, Ea=(1847, 'cal/mol'), T0=(1, 'K')), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H3 + O2 <=> C2H2 + HO2""", +) + +entry( + index = 246, + label = "C2H3 + O2 <=> OCHCHO + H", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (4.8e+14, 'cm^3/(mol*s)'), + n = -1.03, + Ea = (912, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (0.00028, 'cm^3/(mol*s)'), + n = 4.04, + Ea = (-7019, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(5e+14, 'cm^3/(mol*s)'), n=-1.04, Ea=(923, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (0.00035, 'cm^3/(mol*s)'), + n = 4.01, + Ea = (-6978, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (6.4e+14, 'cm^3/(mol*s)'), + n = -1.07, + Ea = (983, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (0.00097, 'cm^3/(mol*s)'), + n = 3.89, + Ea = (-6768, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (3.7e+15, 'cm^3/(mol*s)'), + n = -1.29, + Ea = (1441, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(0.5, 'cm^3/(mol*s)'), n=3.15, Ea=(-5496, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (2.4e+18, 'cm^3/(mol*s)'), + n = -2.13, + Ea = (3234, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (130000, 'cm^3/(mol*s)'), + n = 1.67, + Ea = (-2931, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.3e+15, 'cm^3/(mol*s)'), + n = -1.09, + Ea = (2393, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.5e+15, 'cm^3/(mol*s)'), + n = -3.08, + Ea = (-4836, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (3.6e+33, 'cm^3/(mol*s)'), + n = -6.5, + Ea = (14910, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(3.8e+10, 'cm^3/(mol*s)'), n=0.22, Ea=(941, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (3.3e+31, 'cm^3/(mol*s)'), + n = -5.76, + Ea = (16250, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(2.8e+08, 'cm^3/(mol*s)'), n=0.83, Ea=(858, 'cal/mol'), T0=(1, 'K')), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H3 + O2 <=> OCHCHO + H""", +) + +entry( + index = 247, + label = "C2H3 + O2 <=> CH2O + HCO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (2.8e+36, 'cm^3/(mol*s)'), + n = -7.6, + Ea = (12610, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.1e+15, 'cm^3/(mol*s)'), + n = -1.28, + Ea = (513, 'cal/mol'), + T0 = (1, 'K'), + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (2.2e+36, 'cm^3/(mol*s)'), + n = -7.57, + Ea = (12490, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.3e+15, 'cm^3/(mol*s)'), + n = -1.29, + Ea = (521, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (3e+35, 'cm^3/(mol*s)'), + n = -7.32, + Ea = (11820, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.8e+15, 'cm^3/(mol*s)'), + n = -1.31, + Ea = (646, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.6e+36, 'cm^3/(mol*s)'), + n = -7.47, + Ea = (12460, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.1e+16, 'cm^3/(mol*s)'), + n = -1.36, + Ea = (1066, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (5.8e+35, 'cm^3/(mol*s)'), + n = -7.2, + Ea = (13430, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.8e+15, 'cm^3/(mol*s)'), + n = -1.18, + Ea = (1429, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (3.5e+20, 'cm^3/(mol*s)'), + n = -2.57, + Ea = (5578, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.1e+69, 'cm^3/(mol*s)'), + n = -19.23, + Ea = (14760, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (3e+33, 'cm^3/(mol*s)'), + n = -6.28, + Ea = (16000, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(4.7e+10, 'cm^3/(mol*s)'), n=0.19, Ea=(831, 'cal/mol'), T0=(1, 'K')), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H3 + O2 <=> CH2O + HCO""", +) + +entry( + index = 248, + label = "C2H3 + O2 <=> CH2O + H + CO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (6.5e+36, 'cm^3/(mol*s)'), + n = -7.6, + Ea = (12640, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.2e+16, 'cm^3/(mol*s)'), + n = -1.28, + Ea = (515, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (6.3e+36, 'cm^3/(mol*s)'), + n = -7.6, + Ea = (12610, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.2e+16, 'cm^3/(mol*s)'), + n = -1.28, + Ea = (513, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (5.1e+36, 'cm^3/(mol*s)'), + n = -7.57, + Ea = (12490, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.3e+16, 'cm^3/(mol*s)'), + n = -1.29, + Ea = (521, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (7.1e+35, 'cm^3/(mol*s)'), + n = -7.32, + Ea = (11820, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.6e+16, 'cm^3/(mol*s)'), + n = -1.31, + Ea = (646, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (3.7e+36, 'cm^3/(mol*s)'), + n = -7.47, + Ea = (12460, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.4e+16, 'cm^3/(mol*s)'), + n = -1.36, + Ea = (1066, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.3e+36, 'cm^3/(mol*s)'), + n = -7.2, + Ea = (13430, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.6e+15, 'cm^3/(mol*s)'), + n = -1.18, + Ea = (1429, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (8.3e+20, 'cm^3/(mol*s)'), + n = -2.57, + Ea = (5578, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.7e+69, 'cm^3/(mol*s)'), + n = -19.23, + Ea = (14760, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (7.1e+33, 'cm^3/(mol*s)'), + n = -6.28, + Ea = (16000, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(1.1e+11, 'cm^3/(mol*s)'), n=0.19, Ea=(831, 'cal/mol'), T0=(1, 'K')), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H3 + O2 <=> CH2O + H + CO""", +) + +entry( + index = 249, + label = "C2H3 + O2 <=> CH3O + CO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (8.2e+18, 'cm^3/(mol*s)'), + n = -2.66, + Ea = (3201, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.3e+09, 'cm^3/(mol*s)'), + n = 0.18, + Ea = (-1717, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (4.1e+14, 'cm^3/(mol*s)'), + n = -1.32, + Ea = (886, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6e+11, 'cm^3/(mol*s)'), + n = -2.93, + Ea = (-9564, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (4.3e+14, 'cm^3/(mol*s)'), + n = -1.33, + Ea = (901, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.9e+11, 'cm^3/(mol*s)'), + n = -2.93, + Ea = (-10120, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1e+11, 'cm^3/(mol*s)'), n=-0.33, Ea=(-748, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (5.8e+21, 'cm^3/(mol*s)'), + n = -3.54, + Ea = (4772, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1.9e+12, 'cm^3/(mol*s)'), n=-3, Ea=(-8995, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5e+15, 'cm^3/(mol*s)'), n=-1.62, Ea=(1849, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1.9e+24, 'cm^3/(mol*s)'), n=-5.63, Ea=(2, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (9.3e+16, 'cm^3/(mol*s)'), + n = -1.96, + Ea = (3324, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.1e+18, 'cm^3/(mol*s)'), + n = -2.22, + Ea = (5178, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1e+72, 'cm^3/(mol*s)'), + n = -20.69, + Ea = (15860, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (5.8e+32, 'cm^3/(mol*s)'), + n = -6.45, + Ea = (16810, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.1e+09, 'cm^3/(mol*s)'), + n = 0.31, + Ea = (1024, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H3 + O2 <=> CH3O + CO""", +) + +entry( + index = 250, + label = "C2H3 + O2 <=> CO2 + CH3", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (2.4e+35, 'cm^3/(mol*s)'), + n = -7.76, + Ea = (12630, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.3e+13, 'cm^3/(mol*s)'), + n = -1.16, + Ea = (406, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.7e+35, 'cm^3/(mol*s)'), + n = -7.72, + Ea = (12520, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.2e+13, 'cm^3/(mol*s)'), + n = -1.16, + Ea = (401, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (4.5e+34, 'cm^3/(mol*s)'), + n = -7.55, + Ea = (12140, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.1e+13, 'cm^3/(mol*s)'), + n = -1.16, + Ea = (397, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (7.3e+31, 'cm^3/(mol*s)'), + n = -6.7, + Ea = (10440, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.3e+13, 'cm^3/(mol*s)'), + n = -1.14, + Ea = (447, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (3.6e+35, 'cm^3/(mol*s)'), + n = -7.75, + Ea = (12830, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.5e+14, 'cm^3/(mol*s)'), + n = -1.26, + Ea = (988, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (2.1e+35, 'cm^3/(mol*s)'), + n = -7.53, + Ea = (14050, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=-1.11, Ea=(1409, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (3.8e+18, 'cm^3/(mol*s)'), + n = -2.44, + Ea = (5408, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.4e+70, 'cm^3/(mol*s)'), + n = -20.11, + Ea = (15430, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.2e+32, 'cm^3/(mol*s)'), + n = -6.32, + Ea = (16190, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(9.2e+08, 'cm^3/(mol*s)'), n=0.25, Ea=(855, 'cal/mol'), T0=(1, 'K')), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H3 + O2 <=> CO2 + CH3""", +) + +entry( + index = 251, + label = "C2H3 + CH2O <=> C2H4 + HCO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100, 1000], 'atm'), + arrhenius = [ + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.11e+07, 'cm^3/(mol*s)'), + n = 1.09, + Ea = (1807.2, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (-2.333e+16, 'cm^3/(mol*s)'), + n = -1.269, + Ea = (20616.8, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (2.47e+07, 'cm^3/(mol*s)'), + n = 0.993, + Ea = (1994.9, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (-5.192e+16, 'cm^3/(mol*s)'), + n = -1.366, + Ea = (20804.5, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (2.47e+08, 'cm^3/(mol*s)'), + n = 0.704, + Ea = (2596.2, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (-1.479e+18, 'cm^3/(mol*s)'), + n = -1.769, + Ea = (22523.5, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.42e+10, 'cm^3/(mol*s)'), + n = 0.209, + Ea = (3934.2, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (-8.5e+19, 'cm^3/(mol*s)'), + n = -2.264, + Ea = (23861.5, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (3.45e+13, 'cm^3/(mol*s)'), + n = -0.726, + Ea = (6944.3, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (-4.364e+23, 'cm^3/(mol*s)'), + n = -3.278, + Ea = (27795.2, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (3.31e+14, 'cm^3/(mol*s)'), + n = -0.866, + Ea = (10965.7, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (-4.187e+24, 'cm^3/(mol*s)'), + n = -3.418, + Ea = (31816.6, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(16.5, 'cm^3/(mol*s)'), n=3.17, Ea=(9399.8, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (-2.087e+11, 'cm^3/(mol*s)'), + n = 0.618, + Ea = (30250.7, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H3 + CH2O <=> C2H4 + HCO""", +) + +entry( + index = 252, + label = "C2H3 + CH2O <=> C2H4 + H + CO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100, 1000], 'atm'), + arrhenius = [ + Arrhenius( + A = (2.333e+16, 'cm^3/(mol*s)'), + n = -1.269, + Ea = (20616.8, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.192e+16, 'cm^3/(mol*s)'), + n = -1.366, + Ea = (20804.5, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.479e+18, 'cm^3/(mol*s)'), + n = -1.769, + Ea = (22523.5, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (8.5e+19, 'cm^3/(mol*s)'), + n = -2.264, + Ea = (23861.5, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.364e+23, 'cm^3/(mol*s)'), + n = -3.278, + Ea = (27795.2, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.187e+24, 'cm^3/(mol*s)'), + n = -3.418, + Ea = (31816.6, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.087e+11, 'cm^3/(mol*s)'), + n = 0.618, + Ea = (30250.7, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H3 + CH2O <=> C2H4 + H + CO""", +) + +entry( + index = 253, + label = "C2H3 + HCO <=> C2H4 + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(9e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2H3 + HCO <=> C2H4 + CO""", +) + +entry( + index = 254, + label = "C2H3 + CH3 <=> C2H2 + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(9e+12, 'cm^3/(mol*s)'), n=0, Ea=(-765, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2H3 + CH3 <=> C2H2 + CH4""", +) + +entry( + index = 255, + label = "C2H3 + CH <=> CH2 + C2H2", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2H3 + CH <=> CH2 + C2H2""", +) + +entry( + index = 256, + label = "C2H3 + C2H3 <=> C2H4 + C2H2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2H3 + C2H3 <=> C2H4 + C2H2""", +) + +entry( + index = 257, + label = "C2H3 + C2H <=> C2H2 + C2H2", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2H3 + C2H <=> C2H2 + C2H2""", +) + +entry( + index = 258, + label = "C2H3 + CH3OH <=> C2H4 + CH3O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.03e+06, 'cm^3/(mol*s)'), + n = 1.51, + Ea = (26630, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is C2H3 + CH3OH <=> C2H4 + CH3O""", +) + +entry( + index = 259, + label = "C2H3 + CH3OH <=> C2H4 + CH2OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (0.0175, 'cm^3/(mol*s)'), + n = 4.02, + Ea = (23370, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is C2H3 + CH3OH <=> C2H4 + CH2OH""", +) + +entry( + index = 260, + label = "C2H2 <=> C2H + H", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius( + A = (9.1e+30, 'cm^3/(mol*s)'), + n = -3.7, + Ea = (127138, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {'[C-]#[O+]': 2, '[H][H]': 2, 'O=C=O': 3, 'O': 5}, + ), + shortDesc = u"""The chemkin file reaction is C2H2 <=> C2H + H""", +) + +entry( + index = 261, + label = "C2H2 <=> H2CC", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(18000, 's^-1'), n=3.51, Ea=(43300, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (2.5e+15, 'cm^3/(mol*s)'), + n = -0.64, + Ea = (49700, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.5, + T3 = (1e-30, 'K'), + T1 = (1e+30, 'K'), + efficiencies = {}, + ), + shortDesc = u"""The chemkin file reaction is C2H2 <=> H2CC""", +) + +entry( + index = 262, + label = "C2H + H2 <=> C2H2 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(410000, 'cm^3/(mol*s)'), n=2.39, Ea=(864, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2H + H2 <=> C2H2 + H""", +) + +entry( + index = 263, + label = "C2H2 + O <=> HCCO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(1.4e+07, 'cm^3/(mol*s)'), n=2, Ea=(1900, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2H2 + O <=> HCCO + H""", +) + +entry( + index = 264, + label = "C2H2 + O <=> CH2 + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(6.1e+06, 'cm^3/(mol*s)'), n=2, Ea=(1900, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2H2 + O <=> CH2 + CO""", +) + +entry( + index = 265, + label = "C2H2 + OH <=> CH3 + CO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.025, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(480000, 'cm^3/(mol*s)'), n=1.68, Ea=(-330, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.4e+06, 'cm^3/(mol*s)'), n=1.4, Ea=(227, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (7.7e+07, 'cm^3/(mol*s)'), + n = 1.05, + Ea = (1115, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.3e+09, 'cm^3/(mol*s)'), + n = 0.73, + Ea = (2579, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.3e+08, 'cm^3/(mol*s)'), + n = 0.92, + Ea = (3736, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(830000, 'cm^3/(mol*s)'), n=1.77, Ea=(4697, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H2 + OH <=> CH3 + CO""", +) + +entry( + index = 266, + label = "C2H2 + OH <=> HCCOH + H", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.025, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (280000, 'cm^3/(mol*s)'), + n = 2.28, + Ea = (12419, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (750000, 'cm^3/(mol*s)'), + n = 2.16, + Ea = (12547, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.8e+06, 'cm^3/(mol*s)'), + n = 2.04, + Ea = (12669, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(2.4e+06, 'cm^3/(mol*s)'), n=2, Ea=(12713, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (3.2e+06, 'cm^3/(mol*s)'), + n = 1.97, + Ea = (12810, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.4e+06, 'cm^3/(mol*s)'), + n = 1.89, + Ea = (13603, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H2 + OH <=> HCCOH + H""", +) + +entry( + index = 267, + label = "C2H2 + OH <=> CHCHOH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.025, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (2.9e+64, 'cm^3/(mol*s)'), + n = -18.57, + Ea = (10009, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.6e+33, 'cm^3/(mol*s)'), + n = -7.36, + Ea = (6392, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (4.7e+59, 'cm^3/(mol*s)'), + n = -16.87, + Ea = (9087, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.4e+32, 'cm^3/(mol*s)'), + n = -7.02, + Ea = (5933, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.2e+28, 'cm^3/(mol*s)'), + n = -5.56, + Ea = (3724, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.4e+42, 'cm^3/(mol*s)'), + n = -9.96, + Ea = (11737, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.9e+44, 'cm^3/(mol*s)'), + n = -11.38, + Ea = (6299, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.5e+31, 'cm^3/(mol*s)'), + n = -6.2, + Ea = (6635, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.5e+24, 'cm^3/(mol*s)'), + n = -4.06, + Ea = (3261, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.5e+31, 'cm^3/(mol*s)'), + n = -5.92, + Ea = (8761, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (6.2e+20, 'cm^3/(mol*s)'), + n = -2.8, + Ea = (2831, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.6e+29, 'cm^3/(mol*s)'), + n = -4.91, + Ea = (9734, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H2 + OH <=> CHCHOH""", +) + +entry( + index = 268, + label = "C2H2 + OH <=> CH2CO + H", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.025, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(1700, 'cm^3/(mol*s)'), n=2.56, Ea=(-844, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(15000, 'cm^3/(mol*s)'), n=2.28, Ea=(-292, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(300000, 'cm^3/(mol*s)'), n=1.92, Ea=(598, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (7.5e+06, 'cm^3/(mol*s)'), + n = 1.55, + Ea = (2106, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.1e+06, 'cm^3/(mol*s)'), + n = 1.65, + Ea = (3400, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(15000, 'cm^3/(mol*s)'), n=2.45, Ea=(4477, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H2 + OH <=> CH2CO + H""", +) + +entry( + index = 269, + label = "C2H2 + OH <=> C2H + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.6e+06, 'cm^3/(mol*s)'), + n = 2.14, + Ea = (17060, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is C2H2 + OH <=> C2H + H2O""", +) + +entry( + index = 270, + label = "C2H2 + HO2 <=> CH2CHOO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (4.99e+06, 'cm^3/(mol*s)'), + n = -1.02, + Ea = (9152, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.88e+26, 'cm^3/(mol*s)'), + n = -8.34, + Ea = (9249, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (6.02e+17, 'cm^3/(mol*s)'), + n = -3.82, + Ea = (10790, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.26e+129, 'cm^3/(mol*s)'), + n = -41.74, + Ea = (35930, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (2.47e+48, 'cm^3/(mol*s)'), + n = -12.82, + Ea = (25220, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.96e+18, 'cm^3/(mol*s)'), + n = -3.67, + Ea = (10480, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (4.06e+50, 'cm^3/(mol*s)'), + n = -13.07, + Ea = (27220, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.93e+21, 'cm^3/(mol*s)'), + n = -4.37, + Ea = (12220, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (9.08e+46, 'cm^3/(mol*s)'), + n = -11.57, + Ea = (26880, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.92e+22, 'cm^3/(mol*s)'), + n = -4.28, + Ea = (13080, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (4.6e+43, 'cm^3/(mol*s)'), + n = -10.24, + Ea = (26930, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.11e+21, 'cm^3/(mol*s)'), + n = -3.78, + Ea = (13380, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (5.61e+38, 'cm^3/(mol*s)'), + n = -8.49, + Ea = (26210, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.39e+20, 'cm^3/(mol*s)'), + n = -3.3, + Ea = (13410, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (2.53e+35, 'cm^3/(mol*s)'), + n = -7.26, + Ea = (26390, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.42e+19, 'cm^3/(mol*s)'), + n = -2.91, + Ea = (13420, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H2 + HO2 <=> CH2CHOO""", +) + +entry( + index = 271, + label = "C2H2 + HO2 <=> CHCHO + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (5.49e+09, 'cm^3/(mol*s)'), + n = 0.91, + Ea = (18500, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.41e+07, 'cm^3/(mol*s)'), + n = 1.54, + Ea = (14690, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (5.93e+09, 'cm^3/(mol*s)'), + n = 0.9, + Ea = (18550, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.48e+07, 'cm^3/(mol*s)'), + n = 1.54, + Ea = (14700, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (6.8e+09, 'cm^3/(mol*s)'), + n = 0.88, + Ea = (18640, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.63e+07, 'cm^3/(mol*s)'), + n = 1.54, + Ea = (14730, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.56e+10, 'cm^3/(mol*s)'), + n = 0.77, + Ea = (19040, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.5e+07, 'cm^3/(mol*s)'), + n = 1.56, + Ea = (14790, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (3.48e+09, 'cm^3/(mol*s)'), + n = 0.99, + Ea = (18810, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.47e+08, 'cm^3/(mol*s)'), + n = 1.32, + Ea = (15090, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (5.39e+10, 'cm^3/(mol*s)'), + n = 0.61, + Ea = (20740, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.61e+08, 'cm^3/(mol*s)'), + n = 1.36, + Ea = (15420, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (3.7e+08, 'cm^3/(mol*s)'), + n = 1.23, + Ea = (15960, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.67e+07, 'cm^3/(mol*s)'), + n = 1.59, + Ea = (15910, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.45e+11, 'cm^3/(mol*s)'), + n = 0.48, + Ea = (17730, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.21e+06, 'cm^3/(mol*s)'), + n = 1.73, + Ea = (16020, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H2 + HO2 <=> CHCHO + OH""", +) + +entry( + index = 272, + label = "C2H2 + HO2 <=> CH2CO + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (6.25e-07, 'cm^3/(mol*s)'), + n = 4.75, + Ea = (15530, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.31e-14, 'cm^3/(mol*s)'), + n = 6.58, + Ea = (10270, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (6.7e-07, 'cm^3/(mol*s)'), + n = 4.74, + Ea = (15550, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.29e-14, 'cm^3/(mol*s)'), + n = 6.59, + Ea = (10330, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (4.18e-07, 'cm^3/(mol*s)'), + n = 4.81, + Ea = (15410, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.99e-14, 'cm^3/(mol*s)'), + n = 6.36, + Ea = (10270, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (5.28e-07, 'cm^3/(mol*s)'), + n = 4.78, + Ea = (15460, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.28e-15, 'cm^3/(mol*s)'), + n = 6.7, + Ea = (10090, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.04e-06, 'cm^3/(mol*s)'), + n = 4.69, + Ea = (15640, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (8.71e-21, 'cm^3/(mol*s)'), + n = 8.3, + Ea = (8107, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (4.68e-05, 'cm^3/(mol*s)'), + n = 4.22, + Ea = (16780, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (8.36e-22, 'cm^3/(mol*s)'), + n = 8.76, + Ea = (8804, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(0.899, 'cm^3/(mol*s)'), n=2.97, Ea=(19730, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (6.87e-14, 'cm^3/(mol*s)'), + n = 6.67, + Ea = (13130, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(3580, 'cm^3/(mol*s)'), n=1.97, Ea=(23010, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (6.63e-12, 'cm^3/(mol*s)'), + n = 6.15, + Ea = (14730, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H2 + HO2 <=> CH2CO + OH""", +) + +entry( + index = 273, + label = "C2H2 + HO2 <=> CH2CHO + O", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (5.5e+06, 'cm^3/(mol*s)'), + n = 1.19, + Ea = (12880, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (0.000294, 'cm^3/(mol*s)'), + n = 4.16, + Ea = (7736, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.16e+08, 'cm^3/(mol*s)'), + n = 0.77, + Ea = (13600, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (0.00614, 'cm^3/(mol*s)'), + n = 3.81, + Ea = (8394, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.2e+07, 'cm^3/(mol*s)'), + n = 1.09, + Ea = (13050, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (0.000544, 'cm^3/(mol*s)'), + n = 4.09, + Ea = (8044, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (3.02e+07, 'cm^3/(mol*s)'), + n = 0.98, + Ea = (13310, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (0.000248, 'cm^3/(mol*s)'), + n = 4.19, + Ea = (8203, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.98e+74, 'cm^3/(mol*s)'), + n = -16.33, + Ea = (109200, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(65700, 'cm^3/(mol*s)'), n=1.85, Ea=(12360, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (7.5e+14, 'cm^3/(mol*s)'), + n = -1.17, + Ea = (18350, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(0.292, 'cm^3/(mol*s)'), n=3.38, Ea=(10590, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (8.63e+18, 'cm^3/(mol*s)'), + n = -2.27, + Ea = (22230, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(1.95, 'cm^3/(mol*s)'), n=3.17, Ea=(11740, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (5.78e+18, 'cm^3/(mol*s)'), + n = -2.09, + Ea = (24350, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(0.11, 'cm^3/(mol*s)'), n=3.52, Ea=(11980, 'cal/mol'), T0=(1, 'K')), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H2 + HO2 <=> CH2CHO + O""", +) + +entry( + index = 274, + label = "C2H2 + HO2 <=> OCHCHO + H", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (8.51e+07, 'cm^3/(mol*s)'), + n = 0.48, + Ea = (11720, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.43e-06, 'cm^3/(mol*s)'), + n = 4.43, + Ea = (5578, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (7.43e+07, 'cm^3/(mol*s)'), + n = 0.5, + Ea = (11690, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(2e-06, 'cm^3/(mol*s)'), n=4.45, Ea=(5564, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (7.91e+07, 'cm^3/(mol*s)'), + n = 0.49, + Ea = (11700, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.81e-06, 'cm^3/(mol*s)'), + n = 4.46, + Ea = (5654, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (2.18e+09, 'cm^3/(mol*s)'), + n = 0.06, + Ea = (12470, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.24e-05, 'cm^3/(mol*s)'), + n = 4.17, + Ea = (6416, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (7e+49, 'cm^3/(mol*s)'), + n = -10.18, + Ea = (77110, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (765000, 'cm^3/(mol*s)'), + n = 1.18, + Ea = (11340, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (4.06e+16, 'cm^3/(mol*s)'), + n = -2.03, + Ea = (17630, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(0.0201, 'cm^3/(mol*s)'), n=3.38, Ea=(8696, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (9.38e+16, 'cm^3/(mol*s)'), + n = -2.03, + Ea = (19590, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (0.00606, 'cm^3/(mol*s)'), + n = 3.53, + Ea = (9217, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (5.91e+21, 'cm^3/(mol*s)'), + n = -3.32, + Ea = (25030, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (0.0676, 'cm^3/(mol*s)'), + n = 3.27, + Ea = (10760, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H2 + HO2 <=> OCHCHO + H""", +) + +entry( + index = 275, + label = "C2H2 + HO2 <=> CH2O + HCO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (3.9e+13, 'cm^3/(mol*s)'), + n = -1.17, + Ea = (13750, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(8.43, 'cm^3/(mol*s)'), n=2.56, Ea=(7382, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(4.26, 'cm^3/(mol*s)'), n=2.64, Ea=(7253, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (1.56e+13, 'cm^3/(mol*s)'), + n = -1.05, + Ea = (13520, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (2.59e-06, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (4525, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(6.9e+09, 'cm^3/(mol*s)'), n=0, Ea=(11720, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (3.33e+102, 'cm^3/(mol*s)'), + n = -24.18, + Ea = (138600, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (8.07e+07, 'cm^3/(mol*s)'), + n = 0.6, + Ea = (10850, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (5.22e+15, 'cm^3/(mol*s)'), + n = -1.75, + Ea = (15180, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(3.54, 'cm^3/(mol*s)'), n=2.69, Ea=(8025, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (7.32e+35, 'cm^3/(mol*s)'), + n = -7.77, + Ea = (26970, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (9.84e+06, 'cm^3/(mol*s)'), + n = 0.91, + Ea = (11710, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.78e+28, 'cm^3/(mol*s)'), + n = -5.3, + Ea = (25130, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(17900, 'cm^3/(mol*s)'), n=1.7, Ea=(11250, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (2.47e+16, 'cm^3/(mol*s)'), + n = -1.7, + Ea = (20030, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.32e-06, 'cm^3/(mol*s)'), + n = 4.31, + Ea = (6829, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H2 + HO2 <=> CH2O + HCO""", +) + +entry( + index = 276, + label = "C2H2 + HO2 <=> CH2O + H + CO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (9.1e+13, 'cm^3/(mol*s)'), + n = -1.17, + Ea = (13750, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(19.7, 'cm^3/(mol*s)'), n=2.56, Ea=(7382, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(9.94, 'cm^3/(mol*s)'), n=2.64, Ea=(7253, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (3.63e+13, 'cm^3/(mol*s)'), + n = -1.05, + Ea = (13520, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (6.05e-06, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (4525, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(1.61e+10, 'cm^3/(mol*s)'), n=0, Ea=(11720, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (7.77e+102, 'cm^3/(mol*s)'), + n = -24.18, + Ea = (138600, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.88e+08, 'cm^3/(mol*s)'), + n = 0.6, + Ea = (10850, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.22e+16, 'cm^3/(mol*s)'), + n = -1.75, + Ea = (15180, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(8.26, 'cm^3/(mol*s)'), n=2.69, Ea=(8025, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.71e+36, 'cm^3/(mol*s)'), + n = -7.77, + Ea = (26970, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.3e+07, 'cm^3/(mol*s)'), + n = 0.91, + Ea = (11710, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (4.14e+28, 'cm^3/(mol*s)'), + n = -5.3, + Ea = (25130, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(41900, 'cm^3/(mol*s)'), n=1.7, Ea=(11250, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (5.77e+16, 'cm^3/(mol*s)'), + n = -1.7, + Ea = (20030, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.01e-05, 'cm^3/(mol*s)'), + n = 4.31, + Ea = (6829, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H2 + HO2 <=> CH2O + H + CO""", +) + +entry( + index = 277, + label = "C2H2 + HO2 <=> CO + CH3O", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(3.54e+11, 'cm^3/(mol*s)'), n=0, Ea=(49510, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(28900, 'cm^3/(mol*s)'), n=1.23, Ea=(9903, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (2.78e+08, 'cm^3/(mol*s)'), + n = 0.01, + Ea = (11920, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (9.67e-07, 'cm^3/(mol*s)'), + n = 4.15, + Ea = (5173, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (8.06e+07, 'cm^3/(mol*s)'), + n = 0.18, + Ea = (11650, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.84e-08, 'cm^3/(mol*s)'), + n = 4.62, + Ea = (4517, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (8.94e+69, 'cm^3/(mol*s)'), + n = -15.85, + Ea = (102500, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (538000, 'cm^3/(mol*s)'), + n = 0.86, + Ea = (10700, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (5.66e+12, 'cm^3/(mol*s)'), + n = -1.25, + Ea = (14570, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (0.000537, 'cm^3/(mol*s)'), + n = 3.42, + Ea = (7218, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (3.3e+23, 'cm^3/(mol*s)'), + n = -4.45, + Ea = (21210, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(286, 'cm^3/(mol*s)'), n=1.84, Ea=(10460, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (2.43e+22, 'cm^3/(mol*s)'), + n = -3.96, + Ea = (22650, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(8.11, 'cm^3/(mol*s)'), n=2.3, Ea=(10560, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.17e+18, 'cm^3/(mol*s)'), + n = -2.57, + Ea = (22360, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (0.000686, 'cm^3/(mol*s)'), + n = 3.42, + Ea = (9329, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H2 + HO2 <=> CO + CH3O""", +) + +entry( + index = 278, + label = "C2H2 + HO2 <=> CO2 + CH3", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.15e-07, 'cm^3/(mol*s)'), + n = 4.31, + Ea = (4614, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(2.01e+08, 'cm^3/(mol*s)'), n=0, Ea=(11790, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.1e-07, 'cm^3/(mol*s)'), + n = 4.32, + Ea = (4622, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(2.01e+08, 'cm^3/(mol*s)'), n=0, Ea=(11780, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.75e+142, 'cm^3/(mol*s)'), + n = -35.04, + Ea = (188700, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (155000, 'cm^3/(mol*s)'), + n = 0.95, + Ea = (10200, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (3.96e+84, 'cm^3/(mol*s)'), + n = -19.8, + Ea = (119800, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.38e+06, 'cm^3/(mol*s)'), + n = 0.68, + Ea = (10810, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (5.02e+13, 'cm^3/(mol*s)'), + n = -1.6, + Ea = (14980, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(0.00929, 'cm^3/(mol*s)'), n=3, Ea=(7659, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (8.56e+28, 'cm^3/(mol*s)'), + n = -6.15, + Ea = (24030, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(18600, 'cm^3/(mol*s)'), n=1.26, Ea=(11230, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.28e+27, 'cm^3/(mol*s)'), + n = -5.42, + Ea = (25380, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(289, 'cm^3/(mol*s)'), n=1.79, Ea=(11240, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.71e+15, 'cm^3/(mol*s)'), + n = -1.8, + Ea = (20370, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.9e-07, 'cm^3/(mol*s)'), + n = 4.21, + Ea = (7314, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H2 + HO2 <=> CO2 + CH3""", +) + +entry( + index = 279, + label = "C2H2 + O2 <=> HCO + HCO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.008e+18, 'cm^3/(mol*s)'), + n = -1.601, + Ea = (55209.9, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is C2H2 + O2 <=> HCO + HCO""", +) + +entry( + index = 280, + label = "C2H2 + O2 <=> HCO + H + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.651e+25, 'cm^3/(mol*s)'), + n = -3.259, + Ea = (74127.2, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is C2H2 + O2 <=> HCO + H + CO""", +) + +# RMG does not accept a reaction with more than 3 products\reactants +#entry( +# index = 281, +# label = "C2H2 + O2 <=> H + CO + H + CO", +# degeneracy = 1, +# duplicate = True, +# kinetics = MultiArrhenius( +# arrhenius = [ +# Arrhenius( +# A = (6.094e+26, 'cm^3/(mol*s)'), +# n = -3.276, +# Ea = (110815, 'cal/mol'), +# T0 = (1, 'K'), +# ), +# Arrhenius( +# A = (2.185e+32, 'cm^3/(mol*s)'), +# n = -4.946, +# Ea = (93104.6, 'cal/mol'), +# T0 = (1, 'K'), +# ), +# ], +# ), +# shortDesc = u"""The chemkin file reaction is C2H2 + O2 <=> H + CO + H + CO""", +#) + +entry( + index = 282, + label = "C2H2 + CH2(S) <=> C2H2 + CH2", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2H2 + CH2(S) <=> C2H2 + CH2""", +) + +entry( + index = 283, + label = "H2CC + H <=> C2H2 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is H2CC + H <=> C2H2 + H""", +) + +entry( + index = 284, + label = "H2CC + OH <=> CH2CO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is H2CC + OH <=> CH2CO + H""", +) + +entry( + index = 285, + label = "H2CC + O2 <=> CH2 + CO2", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is H2CC + O2 <=> CH2 + CO2""", +) + +entry( + index = 286, + label = "C2 + H2 <=> C2H + H", + degeneracy = 1, + kinetics = Arrhenius(A=(400000, 'cm^3/(mol*s)'), n=2.4, Ea=(1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2 + H2 <=> C2H + H""", +) + +entry( + index = 287, + label = "C2H + O <=> CH + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2H + O <=> CH + CO""", +) + +entry( + index = 288, + label = "C2H + OH <=> HCCO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2H + OH <=> HCCO + H""", +) + +entry( + index = 289, + label = "C2H + OH <=> C2 + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+07, 'cm^3/(mol*s)'), n=2, Ea=(8000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2H + OH <=> C2 + H2O""", +) + +entry( + index = 290, + label = "C2H + O2 <=> CO + CO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(4.7e+13, 'cm^3/(mol*s)'), n=-0.16, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2H + O2 <=> CO + CO + H""", +) + +entry( + index = 291, + label = "C2H + CH4 <=> CH3 + C2H2", + degeneracy = 1, + kinetics = Arrhenius(A=(7.2e+12, 'cm^3/(mol*s)'), n=0, Ea=(976, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2H + CH4 <=> CH3 + C2H2""", +) + +entry( + index = 292, + label = "C2 <=> C + C", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(1.5e+16, 'cm^3/(mol*s)'), n=0, Ea=(142300, 'cal/mol'), T0=(1, 'K')), + efficiencies = {}, + ), + shortDesc = u"""The chemkin file reaction is C2 <=> C + C""", +) + +entry( + index = 293, + label = "C2 + O <=> C + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2 + O <=> C + CO""", +) + +entry( + index = 294, + label = "C2 + OH <=> C2O + H", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2 + OH <=> C2O + H""", +) + +entry( + index = 295, + label = "C2 + O2 <=> CO + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(9e+12, 'cm^3/(mol*s)'), n=0, Ea=(980, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2 + O2 <=> CO + CO""", +) + +entry( + index = 296, + label = "CH3CH2OH <=> CH2OH + CH3", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(1.3e+51, 's^-1'), n=-10.59, Ea=(100869, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.2e+59, 's^-1'), n=-13.98, Ea=(99850, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.6e+66, 's^-1'), n=-15.3, Ea=(105331, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.6e+64, 's^-1'), n=-14.47, Ea=(107039, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.6e+58, 's^-1'), n=-12.29, Ea=(105708, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.8e+47, 's^-1'), n=-8.96, Ea=(101002, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is CH3CH2OH <=> CH2OH + CH3""", +) + +entry( + index = 297, + label = "CH3CH2OH <=> C2H5 + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(8.1e+46, 's^-1'), n=-11.33, Ea=(110991, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.8e+56, 's^-1'), n=-13.49, Ea=(107178, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.7e+63, 's^-1'), n=-14.99, Ea=(109561, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.5e+65, 's^-1'), n=-14.89, Ea=(112282, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.8e+61, 's^-1'), n=-13.4, Ea=(113016, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(6.2e+51, 's^-1'), n=-10.34, Ea=(109879, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is CH3CH2OH <=> C2H5 + OH""", +) + +entry( + index = 298, + label = "CH3CH2OH <=> C2H4 + H2O", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(3.4e+59, 's^-1'), n=-14.22, Ea=(83625, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.6e+57, 's^-1'), n=-13.29, Ea=(85214, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.7e+52, 's^-1'), n=-11.52, Ea=(84698, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.2e+43, 's^-1'), n=-8.9, Ea=(81461, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.6e+32, 's^-1'), n=-5.6, Ea=(76019, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.8e+20, 's^-1'), n=-2.06, Ea=(69426, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is CH3CH2OH <=> C2H4 + H2O""", +) + +entry( + index = 299, + label = "CH3CHOH + H <=> CH3CH2OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (9.9e+42, 'cm^3/(mol*s)'), + n = -10.77, + Ea = (8942, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.9e+55, 'cm^3/(mol*s)'), + n = -13.56, + Ea = (14306, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.2e+53, 'cm^3/(mol*s)'), + n = -12.33, + Ea = (14505, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.7e+50, 'cm^3/(mol*s)'), + n = -11.04, + Ea = (15896, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.6e+40, 'cm^3/(mol*s)'), + n = -7.82, + Ea = (12916, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH3CHOH + H <=> CH3CH2OH""", +) + +entry( + index = 300, + label = "CH3CH2O + H <=> CH3CH2OH", + degeneracy = 1, + kinetics = Lindemann( + arrheniusHigh = Arrhenius(A=(3.1e+11, 'cm^3/(mol*s)'), n=0.894, Ea=(13, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (3.8e+51, 'cm^6/(mol^2*s)'), + n = -15.55, + Ea = (11101, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {}, + ), + shortDesc = u"""The chemkin file reaction is CH3CH2O + H <=> CH3CH2OH""", +) + +entry( + index = 301, + label = "CH3CH2OH + H <=> CH3CHOH + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(8800, 'cm^3/(mol*s)'), n=2.68, Ea=(2913, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CH2OH + H <=> CH3CHOH + H2""", +) + +entry( + index = 302, + label = "CH3CH2OH + H <=> CH2CH2OH + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(5300, 'cm^3/(mol*s)'), n=2.81, Ea=(7491, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CH2OH + H <=> CH2CH2OH + H2""", +) + +entry( + index = 303, + label = "CH3CH2OH + H <=> CH3CH2O + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(950, 'cm^3/(mol*s)'), n=3.14, Ea=(8696, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CH2OH + H <=> CH3CH2O + H2""", +) + +entry( + index = 304, + label = "CH3CH2OH + O <=> CH2CH2OH + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(970, 'cm^3/(mol*s)'), n=3.23, Ea=(4660, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CH2OH + O <=> CH2CH2OH + OH""", +) + +entry( + index = 305, + label = "CH3CH2OH + O <=> CH3CHOH + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(150000, 'cm^3/(mol*s)'), n=2.47, Ea=(876, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CH2OH + O <=> CH3CHOH + OH""", +) + +entry( + index = 306, + label = "CH3CH2OH + O <=> CH3CH2O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(0.0015, 'cm^3/(mol*s)'), n=4.7, Ea=(1730, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CH2OH + O <=> CH3CH2O + OH""", +) + +entry( + index = 307, + label = "CH3CH2OH + OH <=> CH3CHOH + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(450, 'cm^3/(mol*s)'), n=3.11, Ea=(-2666, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CH2OH + OH <=> CH3CHOH + H2O""", +) + +entry( + index = 308, + label = "CH3CH2OH + OH <=> CH2CH2OH + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(9400, 'cm^3/(mol*s)'), n=2.67, Ea=(-1004, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CH2OH + OH <=> CH2CH2OH + H2O""", +) + +entry( + index = 309, + label = "CH3CH2OH + OH <=> CH3CH2O + H2O", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(2400, 'cm^3/(mol*s)'), n=2.82, Ea=(-691, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (7.9e+07, 'cm^3/(mol*s)'), + n = 1.18, + Ea = (-303, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH3CH2OH + OH <=> CH3CH2O + H2O""", +) + +entry( + index = 310, + label = "CH3CH2OH + HO2 <=> CH3CHOH + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(8200, 'cm^3/(mol*s)'), n=2.55, Ea=(10750, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CH2OH + HO2 <=> CH3CHOH + H2O2""", +) + +entry( + index = 311, + label = "CH3CH2OH + HO2 <=> CH2CH2OH + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(12000, 'cm^3/(mol*s)'), n=2.55, Ea=(15750, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CH2OH + HO2 <=> CH2CH2OH + H2O2""", +) + +entry( + index = 312, + label = "CH3CH2OH + HO2 <=> CH3CH2O + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.5e+12, 'cm^3/(mol*s)'), n=0, Ea=(24000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CH2OH + HO2 <=> CH3CH2O + H2O2""", +) + +entry( + index = 313, + label = "CH3CH2OH + CH3 <=> CH3CHOH + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(20, 'cm^3/(mol*s)'), n=3.37, Ea=(7630, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CH2OH + CH3 <=> CH3CHOH + CH4""", +) + +entry( + index = 314, + label = "CH3CH2OH + CH3 <=> CH2CH2OH + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(2, 'cm^3/(mol*s)'), n=3.57, Ea=(7717, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CH2OH + CH3 <=> CH2CH2OH + CH4""", +) + +entry( + index = 315, + label = "CH3CH2OH + CH3 <=> CH3CH2O + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(330, 'cm^3/(mol*s)'), n=3.3, Ea=(12283, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CH2OH + CH3 <=> CH3CH2O + CH4""", +) + +entry( + index = 316, + label = "CH3CHOH <=> CH3CHO + H", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(6.2e+09, 's^-1'), n=1.31, Ea=(33778, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius(A=(1.8e+16, 'cm^3/(mol*s)'), n=0, Ea=(20782, 'cal/mol'), T0=(1, 'K')), + alpha = 0.187, + T3 = (65.2, 'K'), + T1 = (2568, 'K'), + T2 = (41226, 'K'), + efficiencies = {}, + ), + shortDesc = u"""The chemkin file reaction is CH3CHOH <=> CH3CHO + H""", +) + +entry( + index = 317, + label = "CH3CHOH <=> CH2CHOH + H", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(6.4e+09, 's^-1'), n=1.33, Ea=(35974, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius(A=(8.2e+14, 'cm^3/(mol*s)'), n=0, Ea=(21517, 'cal/mol'), T0=(1, 'K')), + alpha = 0.473, + T3 = (10, 'K'), + T1 = (2218, 'K'), + T2 = (2615, 'K'), + efficiencies = {}, + ), + shortDesc = u"""The chemkin file reaction is CH3CHOH <=> CH2CHOH + H""", +) + +entry( + index = 318, + label = "CH3CHOH <=> CH3 + CH2O", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(2.2e+09, 's^-1'), n=1.18, Ea=(33987, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius(A=(5.9e+15, 'cm^3/(mol*s)'), n=0, Ea=(21333, 'cal/mol'), T0=(1, 'K')), + alpha = 0.124, + T3 = (1, 'K'), + T1 = (1729, 'K'), + T2 = (50000, 'K'), + efficiencies = {}, + ), + shortDesc = u"""The chemkin file reaction is CH3CHOH <=> CH3 + CH2O""", +) + +entry( + index = 319, + label = "CH3CHOH + H <=> CH2CHOH + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.1e+12, 'cm^3/(mol*s)'), + n = 0.2728, + Ea = (-334, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH3CHOH + H <=> CH2CHOH + H2""", +) + +entry( + index = 320, + label = "CH3CHOH + H <=> C2H4 + H2O", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.2e+17, 'cm^3/(mol*s)'), + n = -1.166, + Ea = (284, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.2e+17, 'cm^3/(mol*s)'), + n = -1.162, + Ea = (266, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.8e+17, 'cm^3/(mol*s)'), + n = -1.216, + Ea = (386, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.6e+20, 'cm^3/(mol*s)'), + n = -2.079, + Ea = (3148, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (9.3e+23, 'cm^3/(mol*s)'), + n = -2.996, + Ea = (7954, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.6e+20, 'cm^3/(mol*s)'), + n = -1.812, + Ea = (9448, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH3CHOH + H <=> C2H4 + H2O""", +) + +entry( + index = 321, + label = "CH3CHOH + H <=> CH3 + CH2OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.4e+17, 'cm^3/(mol*s)'), + n = -0.912, + Ea = (3081, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.5e+17, 'cm^3/(mol*s)'), + n = -0.923, + Ea = (3116, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.5e+17, 'cm^3/(mol*s)'), + n = -1.052, + Ea = (3509, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.3e+20, 'cm^3/(mol*s)'), + n = -1.795, + Ea = (5893, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5e+24, 'cm^3/(mol*s)'), + n = -2.949, + Ea = (10754, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4e+23, 'cm^3/(mol*s)'), + n = -2.527, + Ea = (13637, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH3CHOH + H <=> CH3 + CH2OH""", +) + +entry( + index = 322, + label = "CH3CHOH + H <=> C2H5 + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(4e+13, 'cm^3/(mol*s)'), n=0.021, Ea=(4442, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (4.4e+13, 'cm^3/(mol*s)'), + n = 0.01, + Ea = (4476, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.1e+14, 'cm^3/(mol*s)'), + n = -0.095, + Ea = (4790, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.6e+16, 'cm^3/(mol*s)'), + n = -0.697, + Ea = (6677, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.8e+20, 'cm^3/(mol*s)'), + n = -1.943, + Ea = (11331, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.3e+21, 'cm^3/(mol*s)'), + n = -2.106, + Ea = (15269, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH3CHOH + H <=> C2H5 + OH""", +) + +entry( + index = 323, + label = "CH3CHOH + O <=> CH3CHO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CHOH + O <=> CH3CHO + OH""", +) + +entry( + index = 324, + label = "CH3CHOH + OH <=> CH3CHO + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CHOH + OH <=> CH3CHO + H2O""", +) + +entry( + index = 325, + label = "CH3CHOH + HO2 <=> CH3CHO + OH + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CHOH + HO2 <=> CH3CHO + OH + OH""", +) + +entry( + index = 326, + label = "CH3CHOH + O2 <=> CH3CHO + HO2", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (5.3e+17, 'cm^3/(mol*s)'), + n = -1.637, + Ea = (838, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.3e+17, 'cm^3/(mol*s)'), + n = -1.637, + Ea = (838, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.3e+17, 'cm^3/(mol*s)'), + n = -1.637, + Ea = (838, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.3e+17, 'cm^3/(mol*s)'), + n = -1.638, + Ea = (839, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.5e+18, 'cm^3/(mol*s)'), + n = -1.771, + Ea = (1120, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.8e+20, 'cm^3/(mol*s)'), + n = -2.429, + Ea = (3090, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH3CHOH + O2 <=> CH3CHO + HO2""", +) + +entry( + index = 327, + label = "CH3CHOH + O2 <=> CH2CHOH + HO2", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(510, 'cm^3/(mol*s)'), n=2.495, Ea=(-414, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(510, 'cm^3/(mol*s)'), n=2.496, Ea=(-414, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(530, 'cm^3/(mol*s)'), n=2.49, Ea=(-402, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(760, 'cm^3/(mol*s)'), n=2.45, Ea=(-296, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(8900, 'cm^3/(mol*s)'), n=2.146, Ea=(470, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (440000, 'cm^3/(mol*s)'), + n = 1.699, + Ea = (2330, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH3CHOH + O2 <=> CH2CHOH + HO2""", +) + +entry( + index = 328, + label = "CH2CH2OH <=> CH2CHOH + H", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.0013, 1, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(2.7e+15, 's^-1'), n=-1.92, Ea=(29383, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.3e+28, 's^-1'), n=-5.26, Ea=(35583, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.7e+27, 's^-1'), n=-4.44, Ea=(37205, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2CH2OH <=> CH2CHOH + H""", +) + +entry( + index = 329, + label = "CH2CH2OH + H <=> C2H4 + H2O", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.7e+17, 'cm^3/(mol*s)'), + n = -1.184, + Ea = (335, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.6e+17, 'cm^3/(mol*s)'), + n = -1.176, + Ea = (299, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.7e+18, 'cm^3/(mol*s)'), + n = -1.461, + Ea = (1107, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.6e+22, 'cm^3/(mol*s)'), + n = -2.599, + Ea = (5235, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.5e+23, 'cm^3/(mol*s)'), + n = -2.883, + Ea = (9307, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.6e+16, 'cm^3/(mol*s)'), + n = -0.716, + Ea = (8767, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2CH2OH + H <=> C2H4 + H2O""", +) + +entry( + index = 330, + label = "CH2CH2OH + H <=> CH3 + CH2OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.5e+17, 'cm^3/(mol*s)'), + n = -0.903, + Ea = (3024, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.9e+17, 'cm^3/(mol*s)'), + n = -0.935, + Ea = (3120, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.5e+18, 'cm^3/(mol*s)'), + n = -1.243, + Ea = (4062, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.9e+22, 'cm^3/(mol*s)'), + n = -2.3, + Ea = (7693, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.8e+25, 'cm^3/(mol*s)'), + n = -3.1, + Ea = (12454, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.5e+20, 'cm^3/(mol*s)'), + n = -1.693, + Ea = (13429, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2CH2OH + H <=> CH3 + CH2OH""", +) + +entry( + index = 331, + label = "CH2CH2OH + H <=> C2H5 + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (3.6e+13, 'cm^3/(mol*s)'), + n = 0.05139, + Ea = (4302, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.6e+13, 'cm^3/(mol*s)'), + n = 0.02101, + Ea = (4392, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.4e+14, 'cm^3/(mol*s)'), + n = -0.21686, + Ea = (5113, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (9.2e+17, 'cm^3/(mol*s)'), + n = -1.15762, + Ea = (8193, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.6e+22, 'cm^3/(mol*s)'), + n = -2.27331, + Ea = (13261, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (8.1e+19, 'cm^3/(mol*s)'), + n = -1.50969, + Ea = (15534, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2CH2OH + H <=> C2H5 + OH""", +) + +entry( + index = 332, + label = "CH2CH2OH + H <=> CH3CH2OH", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius( + A = (5.2e+17, 'cm^3/(mol*s)'), + n = -0.99, + Ea = (1580, 'cal/mol'), + T0 = (1, 'K'), + ), + arrheniusLow = Arrhenius( + A = (2e+41, 'cm^6/(mol^2*s)'), + n = -7.08, + Ea = (6685, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.8422, + T3 = (125, 'K'), + T1 = (2219, 'K'), + T2 = (6882, 'K'), + efficiencies = {}, + ), + shortDesc = u"""The chemkin file reaction is CH2CH2OH + H <=> CH3CH2OH""", +) + +entry( + index = 333, + label = "CH2CH2OH + O <=> CH2O + CH2OH", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2CH2OH + O <=> CH2O + CH2OH""", +) + +entry( + index = 334, + label = "CH2CH2OH + OH <=> CH2CHOH + H2O", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.2926e+19, 'cm^3/(mol*s)'), + n = -1.96, + Ea = (272.7, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.2184e+19, 'cm^3/(mol*s)'), + n = -1.9533, + Ea = (238.8, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.1052e+19, 'cm^3/(mol*s)'), + n = -2.1007, + Ea = (625.4, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.9406e+22, 'cm^3/(mol*s)'), + n = -2.9892, + Ea = (3862.6, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.7926e+24, 'cm^3/(mol*s)'), + n = -3.3287, + Ea = (7748.8, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.6961e+18, 'cm^3/(mol*s)'), + n = -1.5805, + Ea = (7999.2, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2CH2OH + OH <=> CH2CHOH + H2O""", +) + +entry( + index = 335, + label = "CH2CH2OH + HO2 <=> CH3CH2OH + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2CH2OH + HO2 <=> CH3CH2OH + O2""", +) + +entry( + index = 336, + label = "CH2CH2OH + HO2 => CH2OH + CH2O + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2CH2OH + HO2 => CH2OH + CH2O + OH""", +) + +entry( + index = 337, + label = "CH2CH2OH + O2 <=> CH2CHOH + HO2", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.013, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.3e+53, 'cm^3/(mol*s)'), + n = -11.88, + Ea = (35927, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.3e+10, 'cm^3/(mol*s)'), + n = -0.15, + Ea = (-791, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(5e+12, 'cm^3/(mol*s)'), n=-0.79, Ea=(877, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (2.8e+61, 'cm^3/(mol*s)'), + n = -14.17, + Ea = (43492, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (3.6e+13, 'cm^3/(mol*s)'), + n = -0.88, + Ea = (3074, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(6000, 'cm^3/(mol*s)'), n=-10, Ea=(199, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (4.4e+20, 'cm^3/(mol*s)'), + n = -2.85, + Ea = (8516, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(6000, 'cm^3/(mol*s)'), n=-10, Ea=(199, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.9e+30, 'cm^3/(mol*s)'), + n = -5.51, + Ea = (16616, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(6000, 'cm^3/(mol*s)'), n=-10, Ea=(199, 'cal/mol'), T0=(1, 'K')), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2CH2OH + O2 <=> CH2CHOH + HO2""", +) + +entry( + index = 338, + label = "CH2CH2OH + O2 <=> HOCH2CH2OO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.013, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.5e+44, 'cm^3/(mol*s)'), + n = -11.15, + Ea = (5523, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.9e+42, 'cm^3/(mol*s)'), + n = -10.34, + Ea = (5913, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.4e+38, 'cm^3/(mol*s)'), + n = -8.77, + Ea = (5859, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.6e+32, 'cm^3/(mol*s)'), + n = -6.58, + Ea = (5046, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.2e+26, 'cm^3/(mol*s)'), + n = -4.46, + Ea = (3940, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2CH2OH + O2 <=> HOCH2CH2OO""", +) + +entry( + index = 339, + label = "CH2CH2OH + O2 <=> CH2O + CH2O + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.013, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (5.6e+22, 'cm^3/(mol*s)'), + n = -3.95, + Ea = (1210, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.4e+24, 'cm^3/(mol*s)'), + n = -4.31, + Ea = (2664, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.4e+24, 'cm^3/(mol*s)'), + n = -4.36, + Ea = (4396, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(3e+25, 'cm^3/(mol*s)'), n=-4.5, Ea=(6763, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (1.2e+29, 'cm^3/(mol*s)'), + n = -5.44, + Ea = (11323, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2CH2OH + O2 <=> CH2O + CH2O + OH""", +) + +entry( + index = 340, + label = "CH3CH2O <=> CH3 + CH2O", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(6.3e+10, 's^-1'), n=0.93, Ea=(17098, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (4.7e+25, 'cm^3/(mol*s)'), + n = 0.93, + Ea = (16532, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.426, + T3 = (0.3, 'K'), + T1 = (2278, 'K'), + T2 = (100000, 'K'), + efficiencies = {}, + ), + shortDesc = u"""The chemkin file reaction is CH3CH2O <=> CH3 + CH2O""", +) + +entry( + index = 341, + label = "CH3CHO + H <=> CH3CH2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.6e+07, 'cm^3/(mol*s)'), + n = 1.71, + Ea = (7090, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH3CHO + H <=> CH3CH2O""", +) + +entry( + index = 342, + label = "CH3CH2O + H <=> CH2OH + CH3", + degeneracy = 1, + kinetics = Lindemann( + arrheniusHigh = Arrhenius( + A = (2.6e+18, 'cm^3/(mol*s)'), + n = -1.05, + Ea = (5128, 'cal/mol'), + T0 = (1, 'K'), + ), + arrheniusLow = Arrhenius(A=(3e+11, 'cm^6/(mol^2*s)'), n=0.893, Ea=(17, 'cal/mol'), T0=(1, 'K')), + efficiencies = {}, + ), + shortDesc = u"""The chemkin file reaction is CH3CH2O + H <=> CH2OH + CH3""", +) + +entry( + index = 343, + label = "CH3CH2O + H <=> CH3CHO + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(7.5e+09, 'cm^3/(mol*s)'), n=1.15, Ea=(673, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CH2O + H <=> CH3CHO + H2""", +) + +entry( + index = 344, + label = "CH3CH2O + OH <=> CH3CHO + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CH2O + OH <=> CH3CHO + H2O""", +) + +entry( + index = 345, + label = "CH3CH2O + O2 <=> CH3CHO + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.5e+10, 'cm^3/(mol*s)'), n=0, Ea=(645, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CH2O + O2 <=> CH3CHO + HO2""", +) + +entry( + index = 346, + label = "CH3CH2O + CO <=> C2H5 + CO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (9.5e+25, 'cm^3/(mol*s)'), + n = -4.93, + Ea = (9080, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH3CH2O + CO <=> C2H5 + CO2""", +) + +entry( + index = 347, + label = "CH3CHO <=> CH3 + HCO", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(2.7e+22, 's^-1'), n=-1.74, Ea=(86355, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (1.1e+59, 'cm^3/(mol*s)'), + n = -11.3, + Ea = (95912, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.18, + T3 = (462, 'K'), + T1 = (167730, 'K'), + T2 = (1.58e+06, 'K'), + efficiencies = {'C': 4.23, 'O=C=O': 2.86, 'CC': 4.23, 'O': 8.57, '[H][H]': 2.86, 'N#N': 1.43, '[C-]#[O+]': 2.14}, + ), + shortDesc = u"""The chemkin file reaction is CH3CHO <=> CH3 + HCO""", +) + +entry( + index = 348, + label = "CH3CHO <=> CH2CO + H2", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.05, 0.1, 1, 10], 'atm'), + arrhenius = [ + Arrhenius(A=(4e+44, 's^-1'), n=-10.07, Ea=(87428, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(7.4e+44, 's^-1'), n=-10.05, Ea=(88422, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(8.5e+44, 's^-1'), n=-9.77, Ea=(90905, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.2e+45, 's^-1'), n=-9.55, Ea=(94879, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is CH3CHO <=> CH2CO + H2""", +) + +entry( + index = 349, + label = "CH3CHO <=> CH4 + CO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.05, 0.1, 1, 10], 'atm'), + arrhenius = [ + Arrhenius(A=(5.1e+45, 's^-1'), n=-9.85, Ea=(89018, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.4e+45, 's^-1'), n=-9.65, Ea=(87925, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.9e+45, 's^-1'), n=-9.43, Ea=(89415, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.6e+45, 's^-1'), n=-9.1, Ea=(92793, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is CH3CHO <=> CH4 + CO""", +) + +entry( + index = 350, + label = "CH3CHO <=> CH2CHOH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.05, 0.1, 1, 10], 'atm'), + arrhenius = [ + Arrhenius(A=(7.3e+45, 's^-1'), n=-10.04, Ea=(78785, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.9e+45, 's^-1'), n=-9.86, Ea=(78884, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.1e+46, 's^-1'), n=-9.76, Ea=(81964, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.8e+45, 's^-1'), n=-9.35, Ea=(84645, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is CH3CHO <=> CH2CHOH""", +) + +entry( + index = 351, + label = "CH3CHO + H <=> CH3CO + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(130000, 'cm^3/(mol*s)'), n=2.58, Ea=(1219, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CHO + H <=> CH3CO + H2""", +) + +entry( + index = 352, + label = "CH3CHO + H <=> CH2CHO + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(2700, 'cm^3/(mol*s)'), n=3.1, Ea=(5203, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CHO + H <=> CH2CHO + H2""", +) + +entry( + index = 353, + label = "CH3CHO + O <=> CH3CO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(5.8e+12, 'cm^3/(mol*s)'), n=0, Ea=(1808, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CHO + O <=> CH3CO + OH""", +) + +entry( + index = 354, + label = "CH3CHO + O <=> CH2CHO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(90000, 'cm^3/(mol*s)'), n=2.8, Ea=(5800, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CHO + O <=> CH2CHO + OH""", +) + +entry( + index = 355, + label = "CH3CHO + OH <=> CH3CO + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(2.8e+12, 'cm^3/(mol*s)'), n=0, Ea=(-709, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CHO + OH <=> CH3CO + H2O""", +) + +entry( + index = 356, + label = "CH3CHO + OH <=> CH2CHO + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(8.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(5313, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CHO + OH <=> CH2CHO + H2O""", +) + +entry( + index = 357, + label = "CH3CHO + HO2 <=> CH3CO + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.7e+13, 'cm^3/(mol*s)'), n=0, Ea=(16293, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CHO + HO2 <=> CH3CO + H2O2""", +) + +entry( + index = 358, + label = "CH3CHO + HO2 <=> CH2CHO + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.1e+13, 'cm^3/(mol*s)'), n=0, Ea=(23248, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CHO + HO2 <=> CH2CHO + H2O2""", +) + +entry( + index = 359, + label = "CH3CHO + O2 <=> CH3CO + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(120000, 'cm^3/(mol*s)'), n=2.5, Ea=(37554, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CHO + O2 <=> CH3CO + HO2""", +) + +entry( + index = 360, + label = "CH3CHO + O2 <=> CH2CHO + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.5e+07, 'cm^3/(mol*s)'), + n = 1.9, + Ea = (49548, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH3CHO + O2 <=> CH2CHO + HO2""", +) + +entry( + index = 361, + label = "CH3CHO + CH3 <=> CH3CO + CH4", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.5e-08, 'cm^3/(mol*s)'), + n = 6.21, + Ea = (1629, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH3CHO + CH3 <=> CH3CO + CH4""", +) + +entry( + index = 362, + label = "CH3CHO + CH3 <=> CH2CHO + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(0.18, 'cm^3/(mol*s)'), n=3.44, Ea=(10384, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CHO + CH3 <=> CH2CHO + CH4""", +) + +entry( + index = 363, + label = "CH3CHO + CH3O <=> CH3CO + CH3OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+11, 'cm^3/(mol*s)'), n=0, Ea=(2981, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CHO + CH3O <=> CH3CO + CH3OH""", +) + +entry( + index = 364, + label = "CH3CHO + CH3O <=> CH2CHO + CH3OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.2e+11, 'cm^3/(mol*s)'), n=0, Ea=(7100, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CHO + CH3O <=> CH2CHO + CH3OH""", +) + +entry( + index = 365, + label = "CH3CHO + CH3OO <=> CH3CO + CH3OOH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.7e+13, 'cm^3/(mol*s)'), n=0, Ea=(16293, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CHO + CH3OO <=> CH3CO + CH3OOH""", +) + +entry( + index = 366, + label = "CH3CHO + CH3OO <=> CH2CHO + CH3OOH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.1e+13, 'cm^3/(mol*s)'), n=0, Ea=(23248, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CHO + CH3OO <=> CH2CHO + CH3OOH""", +) + +entry( + index = 367, + label = "cC2H4O <=> CH2CHO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(1.8e+13, 's^-1'), n=0.2, Ea=(71780, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is cC2H4O <=> CH2CHO + H""", +) + +entry( + index = 368, + label = "cC2H4O <=> CH3 + HCO", + degeneracy = 1, + kinetics = Arrhenius(A=(5.6e+13, 's^-1'), n=0.4, Ea=(61880, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is cC2H4O <=> CH3 + HCO""", +) + +entry( + index = 369, + label = "cC2H4O <=> CH3CO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(2.4e+13, 's^-1'), n=0.25, Ea=(65310, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is cC2H4O <=> CH3CO + H""", +) + +entry( + index = 370, + label = "cC2H4O <=> CH2CO + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(3.6e+12, 's^-1'), n=-0.2, Ea=(63030, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is cC2H4O <=> CH2CO + H2""", +) + +entry( + index = 371, + label = "cC2H4O <=> CH3CHO", + degeneracy = 1, + kinetics = Arrhenius(A=(3.2e+12, 's^-1'), n=-0.75, Ea=(46424, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is cC2H4O <=> CH3CHO""", +) + +entry( + index = 372, + label = "cC2H4O <=> C2H2 + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(7.6e+12, 's^-1'), n=0.06, Ea=(69530, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is cC2H4O <=> C2H2 + H2O""", +) + +entry( + index = 373, + label = "cC2H4O + H <=> CH3CHO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(5.6e+13, 'cm^3/(mol*s)'), n=0, Ea=(10950, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is cC2H4O + H <=> CH3CHO + H""", +) + +entry( + index = 374, + label = "cC2H4O + H <=> cC2H3O + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(8310, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is cC2H4O + H <=> cC2H3O + H2""", +) + +entry( + index = 375, + label = "cC2H4O + H <=> C2H3 + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+09, 'cm^3/(mol*s)'), n=0, Ea=(5000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is cC2H4O + H <=> C2H3 + H2O""", +) + +entry( + index = 376, + label = "cC2H4O + H <=> C2H4 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(9.5e+10, 'cm^3/(mol*s)'), n=0, Ea=(5000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is cC2H4O + H <=> C2H4 + OH""", +) + +entry( + index = 377, + label = "cC2H4O + O <=> cC2H3O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.9e+12, 'cm^3/(mol*s)'), n=0, Ea=(5250, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is cC2H4O + O <=> cC2H3O + OH""", +) + +entry( + index = 378, + label = "cC2H4O + OH <=> cC2H3O + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.8e+13, 'cm^3/(mol*s)'), n=0, Ea=(3610, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is cC2H4O + OH <=> cC2H3O + H2O""", +) + +entry( + index = 379, + label = "cC2H4O + HO2 <=> cC2H3O + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+12, 'cm^3/(mol*s)'), n=0, Ea=(17000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is cC2H4O + HO2 <=> cC2H3O + H2O2""", +) + +entry( + index = 380, + label = "cC2H4O + O2 <=> cC2H3O + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+13, 'cm^3/(mol*s)'), n=0, Ea=(61500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is cC2H4O + O2 <=> cC2H3O + HO2""", +) + +entry( + index = 381, + label = "cC2H4O + CH3 <=> cC2H3O + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(1.1e+12, 'cm^3/(mol*s)'), n=0, Ea=(11830, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is cC2H4O + CH3 <=> cC2H3O + CH4""", +) + +entry( + index = 382, + label = "CH2CHOH + H <=> CH2CHO + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(1500, 'cm^3/(mol*s)'), n=3.077, Ea=(7230, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2CHOH + H <=> CH2CHO + H2""", +) + +entry( + index = 383, + label = "CH2CHOH + H <=> CHCHOH + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.5e+07, 'cm^3/(mol*s)'), + n = 2.03, + Ea = (15180, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH2CHOH + H <=> CHCHOH + H2""", +) + +entry( + index = 384, + label = "CH2CHOH + O <=> CH2OH + HCO", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(3.9e+12, 'cm^3/(mol*s)'), n=0, Ea=(1494, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (-2.335e+22, 'cm^3/(mol*s)'), + n = -2.473, + Ea = (21421.3, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(6.2e+13, 'cm^3/(mol*s)'), n=0, Ea=(6855, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (-3.711e+23, 'cm^3/(mol*s)'), + n = -2.473, + Ea = (26782.3, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2CHOH + O <=> CH2OH + HCO""", +) + +entry( + index = 385, + label = "CH2CHOH + O <=> CH2OH + H + CO", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (3.711e+23, 'cm^3/(mol*s)'), + n = -2.473, + Ea = (26782.3, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.335e+22, 'cm^3/(mol*s)'), + n = -2.473, + Ea = (21421.3, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2CHOH + O <=> CH2OH + H + CO""", +) + +entry( + index = 386, + label = "CH2CHOH + O <=> CH2CHO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.6e+07, 'cm^3/(mol*s)'), n=2, Ea=(4400, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2CHOH + O <=> CH2CHO + OH""", +) + +entry( + index = 387, + label = "CH2CHOH + OH <=> CHCHOH + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(0.13, 'cm^3/(mol*s)'), n=4.2, Ea=(-860, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2CHOH + OH <=> CHCHOH + H2O""", +) + +entry( + index = 388, + label = "CH2CHOH + OH <=> CH2CHO + H2O", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (2372, 'cm^3/(mol*s)'), + n = 2.82, + Ea = (-691.48, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.905e+07, 'cm^3/(mol*s)'), + n = 1.18, + Ea = (-303.17, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2CHOH + OH <=> CH2CHO + H2O""", +) + +entry( + index = 389, + label = "CH2CHOH + HO2 <=> CH2CHO + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.6e+12, 'cm^3/(mol*s)'), n=0, Ea=(16293, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2CHOH + HO2 <=> CH2CHO + H2O2""", +) + +entry( + index = 390, + label = "CH2CHOH + HO2 <=> CH3CHO + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(150000, 'cm^3/(mol*s)'), n=1.67, Ea=(6810, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2CHOH + HO2 <=> CH3CHO + HO2""", +) + +entry( + index = 391, + label = "CH2CHOH + O2 => CH2O + HCO + OH", + degeneracy = 1, + duplicate = True, + reversible = False, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (3.5e+07, 'cm^3/(mol*s)'), + n = 1.8, + Ea = (39000, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (-2.095e+17, 'cm^3/(mol*s)'), + n = -0.673, + Ea = (58927.3, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2CHOH + O2 => CH2O + HCO + OH""", +) + +# RMG does not accept a reaction with more than 3 products\reactants +#entry( +# index = 392, +# label = "CH2CHOH + O2 => CH2O + H + CO + OH", +# degeneracy = 1, +# reversible = False, +# kinetics = Arrhenius( +# A = (2.095e+17, 'cm^3/(mol*s)'), +# n = -0.673, +# Ea = (58927.3, 'cal/mol'), +# T0 = (1, 'K'), +# ), +# shortDesc = u"""The chemkin file reaction is CH2CHOH + O2 => CH2O + H + CO + OH""", +#) + +entry( + index = 393, + label = "CHCHOH <=> HCCOH + H", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.04, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(4.4e+29, 's^-1'), n=-6.153, Ea=(51383, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.1e+31, 's^-1'), n=-6.153, Ea=(51383, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.5e+32, 's^-1'), n=-6.168, Ea=(52239, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.5e+29, 's^-1'), n=-5.057, Ea=(52377, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is CHCHOH <=> HCCOH + H""", +) + +entry( + index = 394, + label = "CHCHOH + H <=> CH2CHO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CHCHOH + H <=> CH2CHO + H""", +) + +entry( + index = 395, + label = "CHCHOH + H <=> HCCOH + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(4.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CHCHOH + H <=> HCCOH + H2""", +) + +entry( + index = 396, + label = "CHCHOH + O <=> OCHCHO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CHCHOH + O <=> OCHCHO + H""", +) + +entry( + index = 397, + label = "CHCHOH + OH <=> HCCOH + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CHCHOH + OH <=> HCCOH + H2O""", +) + +entry( + index = 398, + label = "CHCHOH + O2 <=> OCHCHO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.8e+12, 'cm^3/(mol*s)'), n=0, Ea=(-187, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CHCHOH + O2 <=> OCHCHO + OH""", +) + +entry( + index = 399, + label = "CHCHOH + O2 <=> HOCHO + HCO", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.848e+14, 'cm^3/(mol*s)'), + n = -0.586, + Ea = (1237.3, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CHCHOH + O2 <=> HOCHO + HCO""", +) + +entry( + index = 400, + label = "CHCHOH + O2 <=> HOCHO + H + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.112e+22, 'cm^3/(mol*s)'), + n = -2.498, + Ea = (20265.6, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CHCHOH + O2 <=> HOCHO + H + CO""", +) + +entry( + index = 401, + label = "CHCHOH + CH2O <=> CH2CHOH + HCO", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.549e+11, 'cm^3/(mol*s)'), + n = 0.413, + Ea = (8163.9, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.117e+13, 'cm^3/(mol*s)'), + n = -0.005, + Ea = (14641.6, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CHCHOH + CH2O <=> CH2CHOH + HCO""", +) + +entry( + index = 402, + label = "CHCHOH + CH2O <=> CH2CHOH + H + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.232e+13, 'cm^3/(mol*s)'), + n = 0.337, + Ea = (25787.3, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CHCHOH + CH2O <=> CH2CHOH + H + CO""", +) + +entry( + index = 403, + label = "CHCHOH + HCO <=> CH2CHOH + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(9e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CHCHOH + HCO <=> CH2CHOH + CO""", +) + +entry( + index = 404, + label = "CHCHOH + CH3 <=> HCCOH + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(2.1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CHCHOH + CH3 <=> HCCOH + CH4""", +) + +entry( + index = 405, + label = "cC2H3O <=> CH2CHO", + degeneracy = 1, + kinetics = Arrhenius(A=(8.7e+31, 's^-1'), n=-6.9, Ea=(14994, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is cC2H3O <=> CH2CHO""", +) + +entry( + index = 406, + label = "cC2H3O <=> CH2CO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+13, 's^-1'), n=0, Ea=(14863, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is cC2H3O <=> CH2CO + H""", +) + +entry( + index = 407, + label = "cC2H3O <=> CH3 + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(7.1e+12, 's^-1'), n=0, Ea=(14280, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is cC2H3O <=> CH3 + CO""", +) + +entry( + index = 408, + label = "CH3CO <=> CH3 + CO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.025, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(6.9e+14, 's^-1'), n=-1.97, Ea=(14585, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.4e+15, 's^-1'), n=-2, Ea=(14805, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2e+16, 's^-1'), n=-2.09, Ea=(15197, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(6.5e+18, 's^-1'), n=-2.52, Ea=(16436, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(8.2e+19, 's^-1'), n=-2.55, Ea=(17263, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.3e+20, 's^-1'), n=-2.32, Ea=(18012, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is CH3CO <=> CH3 + CO""", +) + +entry( + index = 409, + label = "CH2CO + H <=> CH3CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.3e+08, 'cm^3/(mol*s)'), + n = 1.61, + Ea = (2627, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH2CO + H <=> CH3CO""", +) + +entry( + index = 410, + label = "CH3CO + H <=> CH3 + HCO", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(2.1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (-1.257e+23, 'cm^3/(mol*s)'), + n = -2.473, + Ea = (19927.3, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH3CO + H <=> CH3 + HCO""", +) + +entry( + index = 411, + label = "CH3CO + H <=> CH3 + H + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.257e+23, 'cm^3/(mol*s)'), + n = -2.473, + Ea = (19927.3, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH3CO + H <=> CH3 + H + CO""", +) + +entry( + index = 412, + label = "CH3CO + H <=> CH2CO + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CO + H <=> CH2CO + H2""", +) + +entry( + index = 413, + label = "CH3CO + O <=> CH3 + CO2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.6e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CO + O <=> CH3 + CO2""", +) + +entry( + index = 414, + label = "CH3CO + O <=> CH2CO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(5.3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CO + O <=> CH2CO + OH""", +) + +entry( + index = 415, + label = "CH3CO + OH <=> CH2CO + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CO + OH <=> CH2CO + H2O""", +) + +entry( + index = 416, + label = "CH3CO + O2 <=> CH3C(O)OO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.1, 1, 10], 'atm'), + arrhenius = [ + Arrhenius( + A = (3.6e+31, 'cm^3/(mol*s)'), + n = -4.769, + Ea = (2188, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.8e+34, 'cm^3/(mol*s)'), + n = -7.21, + Ea = (6060, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.9e+31, 'cm^3/(mol*s)'), + n = -6.087, + Ea = (6541, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH3CO + O2 <=> CH3C(O)OO""", +) + +entry( + index = 417, + label = "CH3CO + O2 <=> CH2CO + HO2", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.1, 1, 10], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.3e+08, 'cm^3/(mol*s)'), + n = 1.986, + Ea = (228, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.6e+10, 'cm^3/(mol*s)'), + n = 0.544, + Ea = (3721, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.7e+13, 'cm^3/(mol*s)'), + n = -0.335, + Ea = (7510, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH3CO + O2 <=> CH2CO + HO2""", +) + +entry( + index = 418, + label = "CH3CO + O2 <=> CH2O + CO + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.1, 1, 10], 'atm'), + arrhenius = [ + Arrhenius( + A = (5.1e+22, 'cm^3/(mol*s)'), + n = -3.524, + Ea = (3255, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.9e+23, 'cm^3/(mol*s)'), + n = -3.712, + Ea = (5895, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.8e+22, 'cm^3/(mol*s)'), + n = -3.303, + Ea = (8598, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH3CO + O2 <=> CH2O + CO + OH""", +) + +entry( + index = 419, + label = "CH3CO + CH3 <=> C2H6 + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(3.3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CO + CH3 <=> C2H6 + CO""", +) + +entry( + index = 420, + label = "CH3CO + CH3 <=> CH2CO + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(5.3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CO + CH3 <=> CH2CO + CH4""", +) + +entry( + index = 421, + label = "CH3CO + CH3OO <=> CH3 + CO2 + CH3O", + degeneracy = 1, + kinetics = Arrhenius(A=(2.4e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CO + CH3OO <=> CH3 + CO2 + CH3O""", +) + +entry( + index = 422, + label = "CH2CHO <=> CH2CO + H", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(2.4e+25, 's^-1'), n=-4.8, Ea=(43424, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.4e+30, 's^-1'), n=-5.86, Ea=(46114, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.3e+34, 's^-1'), n=-6.57, Ea=(49454, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.5e+36, 's^-1'), n=-6.92, Ea=(52979, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.2e+36, 's^-1'), n=-6.48, Ea=(55191, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2CHO <=> CH2CO + H""", +) + +entry( + index = 423, + label = "CH2CHO <=> CH3 + CO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.025, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(1.2e+30, 's^-1'), n=-6.07, Ea=(41332, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.5e+31, 's^-1'), n=-6.27, Ea=(42478, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(6.4e+32, 's^-1'), n=-6.57, Ea=(44282, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(6.5e+34, 's^-1'), n=-6.87, Ea=(47191, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.2e+35, 's^-1'), n=-6.76, Ea=(49548, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.2e+33, 's^-1'), n=-5.97, Ea=(50448, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2CHO <=> CH3 + CO""", +) + +entry( + index = 424, + label = "CH2CHO + H <=> CH3 + HCO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.9e+17, 'cm^3/(mol*s)'), + n = -0.935, + Ea = (3120, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (-1.137e+27, 'cm^3/(mol*s)'), + n = -3.408, + Ea = (23047.3, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (2.5e+18, 'cm^3/(mol*s)'), + n = -1.243, + Ea = (4062, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (-1.496e+28, 'cm^3/(mol*s)'), + n = -3.716, + Ea = (23989.3, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.9e+22, 'cm^3/(mol*s)'), + n = -2.3, + Ea = (7693, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (-1.137e+32, 'cm^3/(mol*s)'), + n = -4.773, + Ea = (27620.3, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (2.8e+25, 'cm^3/(mol*s)'), + n = -3.1, + Ea = (12454, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (-1.676e+35, 'cm^3/(mol*s)'), + n = -5.573, + Ea = (32381.3, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (7.5e+20, 'cm^3/(mol*s)'), + n = -1.693, + Ea = (13429, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (-4.489e+30, 'cm^3/(mol*s)'), + n = -4.166, + Ea = (33356.3, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2CHO + H <=> CH3 + HCO""", +) + +entry( + index = 425, + label = "CH2CHO + H <=> CH3 + H + CO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.137e+27, 'cm^3/(mol*s)'), + n = -3.408, + Ea = (23047.3, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.496e+28, 'cm^3/(mol*s)'), + n = -3.716, + Ea = (23989.3, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.137e+32, 'cm^3/(mol*s)'), + n = -4.773, + Ea = (27620.3, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.676e+35, 'cm^3/(mol*s)'), + n = -5.573, + Ea = (32381.3, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.489e+30, 'cm^3/(mol*s)'), + n = -4.166, + Ea = (33356.3, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2CHO + H <=> CH3 + H + CO""", +) + +entry( + index = 426, + label = "CH2CHO + H <=> CH3CO + H", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (3.6e+13, 'cm^3/(mol*s)'), + n = 0.05139, + Ea = (4301, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.6e+13, 'cm^3/(mol*s)'), + n = 0.02101, + Ea = (4392, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.4e+14, 'cm^3/(mol*s)'), + n = -0.21686, + Ea = (5113, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (9.2e+17, 'cm^3/(mol*s)'), + n = -1.15762, + Ea = (8193, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.6e+22, 'cm^3/(mol*s)'), + n = -2.27331, + Ea = (13261, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (8.1e+19, 'cm^3/(mol*s)'), + n = -1.50969, + Ea = (15534, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2CHO + H <=> CH3CO + H""", +) + +entry( + index = 427, + label = "CH2CHO + O <=> CH2O + HCO", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (-2.993e+23, 'cm^3/(mol*s)'), + n = -2.473, + Ea = (19927.3, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2CHO + O <=> CH2O + HCO""", +) + +entry( + index = 428, + label = "CH2CHO + O <=> CH2O + H + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.993e+23, 'cm^3/(mol*s)'), + n = -2.473, + Ea = (19927.3, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH2CHO + O <=> CH2O + H + CO""", +) + +entry( + index = 429, + label = "CH2CHO + OH <=> CH2CO + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2CHO + OH <=> CH2CO + H2O""", +) + +entry( + index = 430, + label = "CH2CHO + OH <=> CH2OH + HCO", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (-5.986e+22, 'cm^3/(mol*s)'), + n = -2.473, + Ea = (19927.3, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2CHO + OH <=> CH2OH + HCO""", +) + +entry( + index = 431, + label = "CH2CHO + OH <=> CH2OH + H + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.986e+22, 'cm^3/(mol*s)'), + n = -2.473, + Ea = (19927.3, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH2CHO + OH <=> CH2OH + H + CO""", +) + +entry( + index = 432, + label = "CH2CHO + HO2 <=> CH2O + HCO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(3.1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2CHO + HO2 <=> CH2O + HCO + OH""", +) + +entry( + index = 433, + label = "CH2CHO + O2 <=> CH2O + CO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+10, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2CHO + O2 <=> CH2O + CO + OH""", +) + +entry( + index = 434, + label = "CH2CHO + CH2 <=> C2H4 + HCO", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (-2.993e+23, 'cm^3/(mol*s)'), + n = -2.473, + Ea = (19927.3, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2CHO + CH2 <=> C2H4 + HCO""", +) + +entry( + index = 435, + label = "CH2CHO + CH2 <=> C2H4 + H + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.993e+23, 'cm^3/(mol*s)'), + n = -2.473, + Ea = (19927.3, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH2CHO + CH2 <=> C2H4 + H + CO""", +) + +entry( + index = 436, + label = "CH2CHO + CH <=> C2H3 + HCO", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (-5.986e+23, 'cm^3/(mol*s)'), + n = -2.473, + Ea = (19927.3, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2CHO + CH <=> C2H3 + HCO""", +) + +entry( + index = 437, + label = "CH2CHO + CH <=> C2H3 + H + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.986e+23, 'cm^3/(mol*s)'), + n = -2.473, + Ea = (19927.3, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH2CHO + CH <=> C2H3 + H + CO""", +) + +entry( + index = 438, + label = "CHCHO + H <=> CH2CO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CHCHO + H <=> CH2CO + H""", +) + +entry( + index = 439, + label = "CHCHO + O2 <=> CO2 + H + HCO", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.1e+09, 'cm^3/(mol*s)'), + n = 0.9929, + Ea = (-269, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CHCHO + O2 <=> CO2 + H + HCO""", +) + +entry( + index = 440, + label = "CHCHO + O2 <=> OCHCHO + O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.3e+06, 'cm^3/(mol*s)'), + n = 2.4202, + Ea = (1604, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CHCHO + O2 <=> OCHCHO + O""", +) + +entry( + index = 441, + label = "CH2 + CO <=> CH2CO", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(8.1e+11, 'cm^3/(mol*s)'), n=0.5, Ea=(4510, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (2.69e+33, 'cm^6/(mol^2*s)'), + n = -5.11, + Ea = (7095, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.5907, + T3 = (275, 'K'), + T1 = (1226, 'K'), + T2 = (5185, 'K'), + efficiencies = {'O': 6, 'N#N': 1, '[Ar]': 0.7}, + ), + shortDesc = u"""The chemkin file reaction is CH2 + CO <=> CH2CO""", +) + +entry( + index = 442, + label = "CH2CO + H <=> CH3 + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (7.8e+08, 'cm^3/(mol*s)'), + n = 1.45, + Ea = (2780, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH2CO + H <=> CH3 + CO""", +) + +entry( + index = 443, + label = "CH2CO + H <=> HCCO + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+07, 'cm^3/(mol*s)'), n=2, Ea=(10000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2CO + H <=> HCCO + H2""", +) + +entry( + index = 444, + label = "CH2CO + O <=> CO2 + CH2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.8e+12, 'cm^3/(mol*s)'), n=0, Ea=(1350, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2CO + O <=> CO2 + CH2""", +) + +entry( + index = 445, + label = "CH2CO + OH <=> CH2OH + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1013, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2CO + OH <=> CH2OH + CO""", +) + +entry( + index = 446, + label = "CH2CO + OH <=> CH3 + CO2", + degeneracy = 1, + kinetics = Arrhenius(A=(6.7e+11, 'cm^3/(mol*s)'), n=0, Ea=(-1013, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2CO + OH <=> CH3 + CO2""", +) + +entry( + index = 447, + label = "CH2CO + OH <=> HCCO + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+07, 'cm^3/(mol*s)'), n=2, Ea=(3000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2CO + OH <=> HCCO + H2O""", +) + +entry( + index = 448, + label = "CH2CO + CH2(S) <=> C2H4 + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(1.6e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2CO + CH2(S) <=> C2H4 + CO""", +) + +entry( + index = 449, + label = "HCCOH + H <=> HCCO + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+07, 'cm^3/(mol*s)'), n=2, Ea=(1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HCCOH + H <=> HCCO + H2""", +) + +entry( + index = 450, + label = "HCCOH + OH <=> HCCO + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+07, 'cm^3/(mol*s)'), n=2, Ea=(1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HCCOH + OH <=> HCCO + H2O""", +) + +entry( + index = 451, + label = "CH + CO <=> HCCO", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (2.7e+28, 'cm^6/(mol^2*s)'), + n = -3.74, + Ea = (1936, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.5757, + T3 = (237, 'K'), + T1 = (1652, 'K'), + T2 = (5069, 'K'), + efficiencies = {'C': 2, 'O=C=O': 2, 'CC': 3, 'O': 6, '[H][H]': 2, 'N#N': 1, '[C-]#[O+]': 1.5, '[Ar]': 0.7}, + ), + shortDesc = u"""The chemkin file reaction is CH + CO <=> HCCO""", +) + +entry( + index = 452, + label = "HCCO + H <=> CH2(S) + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(1.5e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HCCO + H <=> CH2(S) + CO""", +) + +entry( + index = 453, + label = "HCCO + O <=> CO + CO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HCCO + O <=> CO + CO + H""", +) + +entry( + index = 454, + label = "HCCO + OH <=> C2O + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(14390, 'cm^3/(mol*s)'), n=2.65, Ea=(1472, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HCCO + OH <=> C2O + H2O""", +) + +entry( + index = 455, + label = "HCCO + OH <=> CH2CO + O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.265e+06, 'cm^3/(mol*s)'), + n = 1.99, + Ea = (11280, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is HCCO + OH <=> CH2CO + O""", +) + +entry( + index = 456, + label = "HCCO + OH <=> HCOH + CO", + degeneracy = 1, + duplicate = True, + kinetics = PDepArrhenius( + pressures = ([1, 10, 100], 'atm'), + arrhenius = [ + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (3.032e+16, 'cm^3/(mol*s)'), + n = -0.935, + Ea = (659.4, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (8.694e+19, 'cm^3/(mol*s)'), + n = -1.792, + Ea = (5994.3, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.143e+18, 'cm^3/(mol*s)'), + n = -1.392, + Ea = (1395.1, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.49e+22, 'cm^3/(mol*s)'), + n = -2.475, + Ea = (9162.6, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (3.224e+18, 'cm^3/(mol*s)'), + n = -1.523, + Ea = (1626.7, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.261e+24, 'cm^3/(mol*s)'), + n = -2.902, + Ea = (10522.1, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is HCCO + OH <=> HCOH + CO""", +) + +entry( + index = 457, + label = "HCCO + OH <=> HCOH + CO", + degeneracy = 1, + duplicate = True, + kinetics = Arrhenius( + A = (2.873e+12, 'cm^3/(mol*s)'), + n = 0.37, + Ea = (-24, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is HCCO + OH <=> HCOH + CO""", +) + +entry( + index = 458, + label = "HCCO + OH <=> CH2O + CO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([1, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.187e+21, 'cm^3/(mol*s)'), + n = -2.459, + Ea = (2527.6, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(1.1e+08, 'cm^3/(mol*s)'), n=0.11, Ea=(52, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is HCCO + OH <=> CH2O + CO""", +) + +entry( + index = 459, + label = "HCCO + OH <=> OCHCO + H", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (2.632e+08, 'cm^3/(mol*s)'), + n = 1.41, + Ea = (845, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.632e+08, 'cm^3/(mol*s)'), + n = 1.41, + Ea = (845, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.638e+08, 'cm^3/(mol*s)'), + n = 1.41, + Ea = (849, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.963e+08, 'cm^3/(mol*s)'), + n = 1.4, + Ea = (917, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (8.19e+08, 'cm^3/(mol*s)'), + n = 1.28, + Ea = (1531, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is HCCO + OH <=> OCHCO + H""", +) + +entry( + index = 460, + label = "HCCO + OH <=> CO2 + CH2", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.1, 1, 10], 'atm'), + arrhenius = [ + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.698e+15, 'cm^3/(mol*s)'), + n = -1.19, + Ea = (-521, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (-7.407e+17, 'cm^3/(mol*s)'), + n = -1.92, + Ea = (1686, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (7.292e+27, 'cm^3/(mol*s)'), + n = -5.023, + Ea = (2468, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.116e+21, 'cm^3/(mol*s)'), + n = -2.28, + Ea = (16960.4, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (5.974e+15, 'cm^3/(mol*s)'), + n = -0.64, + Ea = (363, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (-2.577e+19, 'cm^3/(mol*s)'), + n = -1.64, + Ea = (3539, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), + PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.018e+19, 'cm^3/(mol*s)'), + n = -2.08, + Ea = (44, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.397e+19, 'cm^3/(mol*s)'), + n = -2.12, + Ea = (88, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.106e+19, 'cm^3/(mol*s)'), + n = -2.3, + Ea = (824, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.789e+20, 'cm^3/(mol*s)'), + n = -2.34, + Ea = (2421, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is HCCO + OH <=> CO2 + CH2""", +) + +entry( + index = 461, + label = "HCCO + O2 <=> CO2 + CO + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.9e+12, 'cm^3/(mol*s)'), + n = -0.142, + Ea = (1150, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is HCCO + O2 <=> CO2 + CO + H""", +) + +entry( + index = 462, + label = "HCCO + O2 <=> CO + CO + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.6e+11, 'cm^3/(mol*s)'), + n = -0.02, + Ea = (1020, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is HCCO + O2 <=> CO + CO + OH""", +) + +entry( + index = 463, + label = "HCCO + O2 <=> HCO + CO + O", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(220, 'cm^3/(mol*s)'), n=2.69, Ea=(3540, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (-1.317e+12, 'cm^3/(mol*s)'), + n = 0.217, + Ea = (23467.3, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is HCCO + O2 <=> HCO + CO + O""", +) + +# RMG does not accept a reaction with more than 3 products\reactants +#entry( +# index = 464, +# label = "HCCO + O2 <=> H + CO + CO + O", +# degeneracy = 1, +# kinetics = Arrhenius( +# A = (1.317e+12, 'cm^3/(mol*s)'), +# n = 0.217, +# Ea = (23467.3, 'cal/mol'), +# T0 = (1, 'K'), +# ), +# shortDesc = u"""The chemkin file reaction is HCCO + O2 <=> H + CO + CO + O""", +#) + +entry( + index = 465, + label = "HCCO + CH2 <=> C2H3 + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HCCO + CH2 <=> C2H3 + CO""", +) + +entry( + index = 466, + label = "HCCO + CH <=> C2H2 + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HCCO + CH <=> C2H2 + CO""", +) + +entry( + index = 467, + label = "HCCO + HCCO <=> C2H2 + CO + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HCCO + HCCO <=> C2H2 + CO + CO""", +) + +entry( + index = 468, + label = "C2O <=> C + CO", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(2e+15, 'cm^3/(mol*s)'), n=0, Ea=(44200, 'cal/mol'), T0=(1, 'K')), + efficiencies = {}, + ), + shortDesc = u"""The chemkin file reaction is C2O <=> C + CO""", +) + +entry( + index = 469, + label = "C2O + H <=> CH + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(1.3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2O + H <=> CH + CO""", +) + +entry( + index = 470, + label = "C2O + O <=> CO + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(5.2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2O + O <=> CO + CO""", +) + +entry( + index = 471, + label = "C2O + OH <=> CO + CO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2O + OH <=> CO + CO + H""", +) + +entry( + index = 472, + label = "C2O + O2 <=> CO + CO + O", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(2600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2O + O2 <=> CO + CO + O""", +) + +entry( + index = 473, + label = "C2O + O2 <=> CO + CO2", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(2600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2O + O2 <=> CO + CO2""", +) + +entry( + index = 474, + label = "C2O + C <=> CO + C2", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2O + C <=> CO + C2""", +) + +entry( + index = 475, + label = "CH3CH2OOH <=> CH3CH2O + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.1, 1, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(6.05e+58, 's^-1'), n=-14.05, Ea=(54131, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(9.26e+52, 's^-1'), n=-11.91, Ea=(53378, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.38e+33, 's^-1'), n=-5.27, Ea=(48696, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is CH3CH2OOH <=> CH3CH2O + OH""", +) + +entry( + index = 476, + label = "CH3CH2OOH + H <=> CH3CHOOH + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(6.5e+10, 'cm^3/(mol*s)'), n=0, Ea=(1860, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CH2OOH + H <=> CH3CHOOH + H2""", +) + +entry( + index = 477, + label = "CH3CH2OOH + H <=> CH3CH2OO + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(4.3e+10, 'cm^3/(mol*s)'), n=0, Ea=(1860, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CH2OOH + H <=> CH3CH2OO + H2""", +) + +entry( + index = 478, + label = "CH3CH2OOH + H <=> CH3CH2O + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.2e+10, 'cm^3/(mol*s)'), n=0, Ea=(1860, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CH2OOH + H <=> CH3CH2O + H2O""", +) + +entry( + index = 479, + label = "CH3CH2OOH + O <=> CH3CHOOH + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.6e+13, 'cm^3/(mol*s)'), n=0, Ea=(4750, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CH2OOH + O <=> CH3CHOOH + OH""", +) + +entry( + index = 480, + label = "CH3CH2OOH + O <=> CH3CH2OO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(8.7e+12, 'cm^3/(mol*s)'), n=0, Ea=(4750, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CH2OOH + O <=> CH3CH2OO + OH""", +) + +entry( + index = 481, + label = "CH3CH2OOH + OH <=> CH3CHOOH + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(7.2e+11, 'cm^3/(mol*s)'), n=0, Ea=(-258, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CH2OOH + OH <=> CH3CHOOH + H2O""", +) + +entry( + index = 482, + label = "CH3CH2OOH + OH <=> CH3CH2OO + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.1e+12, 'cm^3/(mol*s)'), n=0, Ea=(-437, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CH2OOH + OH <=> CH3CH2OO + H2O""", +) + +entry( + index = 483, + label = "CH3CH2OOH + HO2 <=> CH3CH2OO + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(41000, 'cm^3/(mol*s)'), n=2.5, Ea=(10206, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CH2OOH + HO2 <=> CH3CH2OO + H2O2""", +) + +entry( + index = 484, + label = "CH3CHOOH <=> CH3CHO + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(3.5e+12, 's^-1'), n=-0.947, Ea=(979, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.5e+13, 's^-1'), n=-0.947, Ea=(980, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.75e+14, 's^-1'), n=-1.012, Ea=(1068, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is CH3CHOOH <=> CH3CHO + OH""", +) + +entry( + index = 485, + label = "CH3CH2OO <=> CH2CH2OOH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.003, 0.01, 0.03, 0.1, 0.3, 1, 3, 10, 30, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(4.29e+08, 's^-1'), n=-0.97, Ea=(22110, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.77e+07, 's^-1'), n=-0.52, Ea=(21990, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(351000, 's^-1'), n=0.16, Ea=(21700, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1580, 's^-1'), n=0.99, Ea=(21290, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(0.651, 's^-1'), n=2.17, Ea=(20650, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(430, 's^-1'), n=1.31, Ea=(21600, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(0.00732, 's^-1'), n=2.96, Ea=(20660, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.79e-08, 's^-1'), n=4.77, Ea=(19590, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(7.38e-08, 's^-1'), n=4.78, Ea=(20030, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(8.17e-08, 's^-1'), n=4.87, Ea=(20420, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.27e-14, 's^-1'), n=7.09, Ea=(18990, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is CH3CH2OO <=> CH2CH2OOH""", +) + +entry( + index = 486, + label = "CH3CH2OO + H <=> CH3CH2O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(9.6e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CH2OO + H <=> CH3CH2O + OH""", +) + +entry( + index = 487, + label = "CH3CH2OO + O <=> CH3CH2O + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.85e+10, 'cm^3/(mol*s)'), n=1, Ea=(-724, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CH2OO + O <=> CH3CH2O + O2""", +) + +entry( + index = 488, + label = "CH3CH2OO + OH <=> CH3CH2OH + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.7e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CH2OO + OH <=> CH3CH2OH + O2""", +) + +entry( + index = 489, + label = "CH3CH2OO + HO2 <=> CH3CH2OOH + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(4.5e+11, 'cm^3/(mol*s)'), n=0, Ea=(-1391, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CH2OO + HO2 <=> CH3CH2OOH + O2""", +) + +entry( + index = 490, + label = "CH3CH2OO + CO <=> CH3CH2O + CO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (160000, 'cm^3/(mol*s)'), + n = 2.18, + Ea = (17940, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH3CH2OO + CO <=> CH3CH2O + CO2""", +) + +entry( + index = 491, + label = "CH3CH2OO + CH3 <=> CH3CH2O + CH3O", + degeneracy = 1, + kinetics = Arrhenius(A=(5.1e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1411, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CH2OO + CH3 <=> CH3CH2O + CH3O""", +) + +entry( + index = 492, + label = "CH3CH2OO + CH4 <=> CH3CH2OOH + CH3", + degeneracy = 1, + kinetics = Arrhenius(A=(47000, 'cm^3/(mol*s)'), n=2.5, Ea=(21000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CH2OO + CH4 <=> CH3CH2OOH + CH3""", +) + +entry( + index = 493, + label = "CH3CH2OO + CH3OH <=> CH3CH2OOH + CH2OH", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+13, 'cm^3/(mol*s)'), n=0, Ea=(19400, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CH2OO + CH3OH <=> CH3CH2OOH + CH2OH""", +) + +entry( + index = 494, + label = "CH3CH2OO + CH2O <=> CH3CH2OOH + HCO", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(41000, 'cm^3/(mol*s)'), n=2.5, Ea=(10206, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (-2.454e+14, 'cm^3/(mol*s)'), + n = 0.027, + Ea = (30133.3, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH3CH2OO + CH2O <=> CH3CH2OOH + HCO""", +) + +entry( + index = 495, + label = "CH3CH2OO + CH2O <=> CH3CH2OOH + H + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.454e+14, 'cm^3/(mol*s)'), + n = 0.027, + Ea = (30133.3, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH3CH2OO + CH2O <=> CH3CH2OOH + H + CO""", +) + +entry( + index = 496, + label = "CH3CH2OO + C2H5 <=> CH3CH2O + CH3CH2O", + degeneracy = 1, + kinetics = Arrhenius(A=(5.1e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1411, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CH2OO + C2H5 <=> CH3CH2O + CH3CH2O""", +) + +entry( + index = 497, + label = "CH3CH2OO + C2H6 <=> CH3CH2OOH + C2H5", + degeneracy = 1, + kinetics = Arrhenius(A=(8.6, 'cm^3/(mol*s)'), n=3.76, Ea=(17200, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CH2OO + C2H6 <=> CH3CH2OOH + C2H5""", +) + +entry( + index = 498, + label = "CH3CH2OO + CH3CHO <=> CH3CH2OOH + CH3CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.4e+19, 'cm^3/(mol*s)'), + n = -2.2, + Ea = (14030, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH3CH2OO + CH3CHO <=> CH3CH2OOH + CH3CO""", +) + +entry( + index = 499, + label = "CH3CH2OO + CH3CHO <=> CH3CH2OOH + CH2CHO", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.3e+11, 'cm^3/(mol*s)'), + n = 0.4, + Ea = (14864, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH3CH2OO + CH3CHO <=> CH3CH2OOH + CH2CHO""", +) + +entry( + index = 500, + label = "CH3CH2OO + CH3CH2OO <=> CH3CH2O + CH3CH2O + O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.9e+11, 'cm^3/(mol*s)'), + n = -0.27, + Ea = (408, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH3CH2OO + CH3CH2OO <=> CH3CH2O + CH3CH2O + O2""", +) + +entry( + index = 501, + label = "CH3CH2OO + CH3CH2OO <=> CH3CHO + CH3CH2OH + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(4.3e+09, 'cm^3/(mol*s)'), n=0, Ea=(-850, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CH2OO + CH3CH2OO <=> CH3CHO + CH3CH2OH + O2""", +) + +entry( + index = 502, + label = "CH2CH2OOH <=> cC2H4O + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01316, 0.98692, 9.86923, 98.6923, 1000], 'atm'), + arrhenius = [ + Arrhenius(A=(3.342e+27, 's^-1'), n=-6.117, Ea=(15373.9, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.361e+28, 's^-1'), n=-5.83, Ea=(17202.1, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.689e+32, 's^-1'), n=-6.633, Ea=(20310.7, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(7.544e+35, 's^-1'), n=-7.331, Ea=(23906.8, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(6.672e+10, 's^-1'), n=0.637, Ea=(15974.2, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2CH2OOH <=> cC2H4O + OH""", +) + +entry( + index = 503, + label = "CH2CHOOH <=> CH2CHO + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([1, 10, 50, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(2e+35, 's^-1'), n=-6.7, Ea=(47450, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.12e+28, 's^-1'), n=-4.15, Ea=(46190, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.8e+26, 's^-1'), n=-3.5, Ea=(46340, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.22e+17, 's^-1'), n=-0.42, Ea=(44622, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2CHOOH <=> CH2CHO + OH""", +) + +entry( + index = 504, + label = "CH2CHOOH + H <=> CH2CHOO + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(4.3e+10, 'cm^3/(mol*s)'), n=0, Ea=(1860, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2CHOOH + H <=> CH2CHOO + H2""", +) + +entry( + index = 505, + label = "CH2CHOOH + H <=> CH2CHO + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.2e+10, 'cm^3/(mol*s)'), n=0, Ea=(1860, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2CHOOH + H <=> CH2CHO + H2O""", +) + +entry( + index = 506, + label = "CH2CHOOH + O <=> CH2CHOO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(8.7e+12, 'cm^3/(mol*s)'), n=0, Ea=(4750, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2CHOOH + O <=> CH2CHOO + OH""", +) + +entry( + index = 507, + label = "CH2CHOOH + OH <=> CH2CHOO + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.1e+12, 'cm^3/(mol*s)'), n=0, Ea=(-437, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2CHOOH + OH <=> CH2CHOO + H2O""", +) + +entry( + index = 508, + label = "CH2CHOOH + HO2 <=> CH2CHOO + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(41000, 'cm^3/(mol*s)'), n=2.5, Ea=(10206, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2CHOOH + HO2 <=> CH2CHOO + H2O2""", +) + +entry( + index = 509, + label = "CH2CHOO <=> CHCHO + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(3.64e+49, 's^-1'), n=-12.13, Ea=(67420, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.17e+56, 's^-1'), n=-14.81, Ea=(60700, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1.44e+36, 's^-1'), n=-9.92, Ea=(41220, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.32e+40, 's^-1'), n=-9.39, Ea=(50420, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(4.18e+40, 's^-1'), n=-10.53, Ea=(43670, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.61e+43, 's^-1'), n=-9.99, Ea=(50290, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(3.79e+46, 's^-1'), n=-10.72, Ea=(51900, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.33e+124, 's^-1'), n=-36.77, Ea=(70100, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1.6e+49, 's^-1'), n=-11.24, Ea=(54150, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.88e+103, 's^-1'), n=-29.49, Ea=(65410, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(2.38e+51, 's^-1'), n=-11.64, Ea=(56980, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.96e+86, 's^-1'), n=-23.81, Ea=(62170, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(2e+54, 's^-1'), n=-12.22, Ea=(61840, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.51e+57, 's^-1'), n=-13.94, Ea=(55390, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(9.54e+195, 's^-1'), n=-52.27, Ea=(163500, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.79e+34, 's^-1'), n=-6.4, Ea=(50000, 'cal/mol'), T0=(1, 'K')), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2CHOO <=> CHCHO + OH""", +) + +entry( + index = 510, + label = "CH2CHOO <=> CH2CHO + O", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(2.7e+180, 's^-1'), n=-48.19, Ea=(169300, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.47e+30, 's^-1'), n=-6.64, Ea=(41110, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(3.9e+38, 's^-1'), n=-8.69, Ea=(42770, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(9.65e-12, 's^-1'), n=5.96, Ea=(22890, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(4.57e+47, 's^-1'), n=-11.21, Ea=(47050, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.95e+22, 's^-1'), n=-3.71, Ea=(36270, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(7.62e+81, 's^-1'), n=-21.28, Ea=(65080, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.39e+33, 's^-1'), n=-6.62, Ea=(41280, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1.86e+68, 's^-1'), n=-16.83, Ea=(60680, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(6.37e+31, 's^-1'), n=-5.96, Ea=(41260, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(2.02e+55, 's^-1'), n=-12.69, Ea=(55840, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.13e+29, 's^-1'), n=-5.1, Ea=(40710, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1.11e+53, 's^-1'), n=-11.79, Ea=(56690, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.66e+27, 's^-1'), n=-4.5, Ea=(40530, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(4.3e+48, 's^-1'), n=-10.31, Ea=(56090, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.99e+25, 's^-1'), n=-3.85, Ea=(40120, 'cal/mol'), T0=(1, 'K')), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2CHOO <=> CH2CHO + O""", +) + +entry( + index = 511, + label = "CH2CHOO <=> OCHCHO + H", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(6.41e+80, 's^-1'), n=-22.2, Ea=(51750, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.19e+28, 's^-1'), n=-6.01, Ea=(28740, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(3.31e+65, 's^-1'), n=-17.01, Ea=(48090, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.4e+25, 's^-1'), n=-4.8, Ea=(28940, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(5.98e+51, 's^-1'), n=-12.62, Ea=(43000, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.91e+20, 's^-1'), n=-3.29, Ea=(27550, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1.48e+44, 's^-1'), n=-10.12, Ea=(40790, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.58e+19, 's^-1'), n=-2.82, Ea=(27620, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1.26e+59, 's^-1'), n=-14.33, Ea=(51390, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.93e+22, 's^-1'), n=-3.54, Ea=(29980, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(4.93e+26, 's^-1'), n=-4.67, Ea=(34320, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(7.51e+29, 's^-1'), n=-5.75, Ea=(34490, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(2.06e+33, 's^-1'), n=-6.38, Ea=(39520, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(7.14e+61, 's^-1'), n=-16.16, Ea=(43280, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1.3e+32, 's^-1'), n=-5.92, Ea=(40660, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.14e+19, 's^-1'), n=-2.56, Ea=(29670, 'cal/mol'), T0=(1, 'K')), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2CHOO <=> OCHCHO + H""", +) + +entry( + index = 512, + label = "CH2CHOO <=> CH2CO + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1.15e+47, 's^-1'), n=-12.28, Ea=(75330, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(231, 's^-1'), n=-0.73, Ea=(25710, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(8.43e+09, 's^-1'), n=-2.06, Ea=(33720, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.83e-23, 's^-1'), n=7.84, Ea=(20190, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(60600, 's^-1'), n=0.17, Ea=(34220, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.82e+63, 's^-1'), n=-20.44, Ea=(43420, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1.51e+19, 's^-1'), n=-3.61, Ea=(43060, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.18e+27, 's^-1'), n=-7.76, Ea=(37230, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(2.13e+33, 's^-1'), n=-7.39, Ea=(51610, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.32e-05, 's^-1'), n=3.47, Ea=(31560, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(4.44e+36, 's^-1'), n=-7.99, Ea=(54680, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(0.106, 's^-1'), n=2.64, Ea=(34160, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1.19e+37, 's^-1'), n=-7.8, Ea=(56460, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(562, 's^-1'), n=1.7, Ea=(36450, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(9.08e+35, 's^-1'), n=-7.21, Ea=(57550, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.11e+07, 's^-1'), n=0.52, Ea=(38670, 'cal/mol'), T0=(1, 'K')), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2CHOO <=> CH2CO + OH""", +) + +entry( + index = 513, + label = "CH2CHOO <=> CH2O + HCO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1.66e+174, 's^-1'), n=-55.52, Ea=(60320, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.27e+35, 's^-1'), n=-7.97, Ea=(31280, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(9.03e+66, 's^-1'), n=-17.25, Ea=(48120, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.08e+26, 's^-1'), n=-4.96, Ea=(28780, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1.82e+43, 's^-1'), n=-9.87, Ea=(37960, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.45e+20, 's^-1'), n=-3.08, Ea=(26630, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(8.64e+33, 's^-1'), n=-6.88, Ea=(34370, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.06e+130, 's^-1'), n=-39.38, Ea=(54700, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(7.29e+171, 's^-1'), n=-43.53, Ea=(191900, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.35e+34, 's^-1'), n=-6.87, Ea=(35700, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1.03e+32, 's^-1'), n=-6.06, Ea=(35500, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.18e+175, 's^-1'), n=-53.78, Ea=(68500, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1.85e+34, 's^-1'), n=-6.57, Ea=(38510, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.07e+185, 's^-1'), n=-54.22, Ea=(88990, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(5.7e+29, 's^-1'), n=-5.19, Ea=(36800, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(468, 's^-1'), n=1.81, Ea=(18100, 'cal/mol'), T0=(1, 'K')), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2CHOO <=> CH2O + HCO""", +) + +entry( + index = 514, + label = "CH2CHOO <=> CH2O + H + CO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(3.88e+174, 's^-1'), n=-55.52, Ea=(60320, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.29e+35, 's^-1'), n=-7.97, Ea=(31280, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(2.11e+67, 's^-1'), n=-17.25, Ea=(48120, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.85e+26, 's^-1'), n=-4.96, Ea=(28780, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(4.26e+43, 's^-1'), n=-9.87, Ea=(37960, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.37e+20, 's^-1'), n=-3.08, Ea=(26630, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(2.02e+34, 's^-1'), n=-6.88, Ea=(34370, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.46e+130, 's^-1'), n=-39.38, Ea=(54700, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1.7e+172, 's^-1'), n=-43.53, Ea=(191900, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.49e+34, 's^-1'), n=-6.87, Ea=(35700, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(2.4e+32, 's^-1'), n=-6.06, Ea=(35500, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.09e+175, 's^-1'), n=-53.78, Ea=(68500, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(4.32e+34, 's^-1'), n=-6.57, Ea=(38510, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.49e+185, 's^-1'), n=-54.22, Ea=(88990, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1.33e+30, 's^-1'), n=-5.19, Ea=(36800, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1090, 's^-1'), n=1.81, Ea=(18100, 'cal/mol'), T0=(1, 'K')), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2CHOO <=> CH2O + H + CO""", +) + +entry( + index = 515, + label = "CH2CHOO <=> CO + CH3O", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(5.2e+33, 's^-1'), n=-7.92, Ea=(31320, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.31e+129, 's^-1'), n=-41.86, Ea=(45850, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1.26e+98, 's^-1'), n=-27.09, Ea=(64060, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.42e+28, 's^-1'), n=-5.99, Ea=(30540, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1.8e+33, 's^-1'), n=-7.27, Ea=(33760, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(8.69e-50, 's^-1'), n=16.63, Ea=(-3900, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(3.83e+33, 's^-1'), n=-7.2, Ea=(35100, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.19e-39, 's^-1'), n=13.61, Ea=(-1317, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1.28e+79, 's^-1'), n=-19.61, Ea=(74870, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(8.8e+86, 's^-1'), n=-23.08, Ea=(61010, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(4.07e+32, 's^-1'), n=-6.62, Ea=(37210, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1270, 's^-1'), n=1.44, Ea=(18660, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(6.86e+44, 's^-1'), n=-10.04, Ea=(47030, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.97e+17, 's^-1'), n=-2.23, Ea=(28590, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(-10700, 's^-1'), n=1.33, Ea=(15620, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.16e-07, 's^-1'), n=4.81, Ea=(12010, 'cal/mol'), T0=(1, 'K')), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2CHOO <=> CO + CH3O""", +) + +entry( + index = 516, + label = "CH2CHOO <=> CO2 + CH3", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(5.09e+33, 's^-1'), n=-7.95, Ea=(31290, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.2e+122, 's^-1'), n=-39.75, Ea=(43640, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1.21e+118, 's^-1'), n=-33.13, Ea=(73790, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.96e+29, 's^-1'), n=-6.29, Ea=(30920, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(8.56e+32, 's^-1'), n=-7.21, Ea=(33550, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.1e-66, 's^-1'), n=21.37, Ea=(-11110, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(3.27e+33, 's^-1'), n=-7.22, Ea=(34990, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.76e-47, 's^-1'), n=15.85, Ea=(-5283, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(3.49e-79, 's^-1'), n=25.01, Ea=(-21020, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.82e+32, 's^-1'), n=-6.8, Ea=(35690, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(8.16e+32, 's^-1'), n=-6.76, Ea=(37270, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.62, 's^-1'), n=2.1, Ea=(17170, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(7.01e+37, 's^-1'), n=-8.06, Ea=(42200, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.49e+14, 's^-1'), n=-1.58, Ea=(26470, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(-2510, 's^-1'), n=1.41, Ea=(14420, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.05e-09, 's^-1'), n=5.14, Ea=(10480, 'cal/mol'), T0=(1, 'K')), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2CHOO <=> CO2 + CH3""", +) + +entry( + index = 517, + label = "CH2CHOO + H <=> CH2CHO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(9.6e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2CHOO + H <=> CH2CHO + OH""", +) + +entry( + index = 518, + label = "CH2CHOO + O <=> CH2CHO + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.6e+13, 'cm^3/(mol*s)'), n=0, Ea=(-145, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2CHOO + O <=> CH2CHO + O2""", +) + +entry( + index = 519, + label = "CH2CHOO + OH <=> CH2CHOH + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+15, 'cm^3/(mol*s)'), n=-0.6, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2CHOO + OH <=> CH2CHOH + O2""", +) + +entry( + index = 520, + label = "CH2CHOO + OH <=> CH2CHO + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+11, 'cm^3/(mol*s)'), n=0.6, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2CHOO + OH <=> CH2CHO + HO2""", +) + +entry( + index = 521, + label = "CH2CHOO + HO2 <=> CH2CHOOH + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(4.5e+11, 'cm^3/(mol*s)'), n=0, Ea=(-1391, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2CHOO + HO2 <=> CH2CHOOH + O2""", +) + +entry( + index = 522, + label = "CH2CHOO + CO <=> CH2CHO + CO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (160000, 'cm^3/(mol*s)'), + n = 2.18, + Ea = (17940, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH2CHOO + CO <=> CH2CHO + CO2""", +) + +entry( + index = 523, + label = "CH2CHOO + CH3 <=> CH2CHO + CH3O", + degeneracy = 1, + kinetics = Arrhenius(A=(5.1e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1411, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2CHOO + CH3 <=> CH2CHO + CH3O""", +) + +entry( + index = 524, + label = "CH2CHOO + CH4 <=> CH2CHOOH + CH3", + degeneracy = 1, + kinetics = Arrhenius(A=(47000, 'cm^3/(mol*s)'), n=2.5, Ea=(21000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2CHOO + CH4 <=> CH2CHOOH + CH3""", +) + +entry( + index = 525, + label = "CH2CHOO + CH3OH <=> CH2CHOOH + CH2OH", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+13, 'cm^3/(mol*s)'), n=0, Ea=(19400, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2CHOO + CH3OH <=> CH2CHOOH + CH2OH""", +) + +entry( + index = 526, + label = "CH2CHOO + CH2O <=> CH2CHOOH + HCO", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(41000, 'cm^3/(mol*s)'), n=2.5, Ea=(10206, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (-2.454e+14, 'cm^3/(mol*s)'), + n = 0.027, + Ea = (30133.3, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2CHOO + CH2O <=> CH2CHOOH + HCO""", +) + +entry( + index = 527, + label = "CH2CHOO + CH2O <=> CH2CHOOH + H + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.454e+14, 'cm^3/(mol*s)'), + n = 0.027, + Ea = (30133.3, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH2CHOO + CH2O <=> CH2CHOOH + H + CO""", +) + +entry( + index = 528, + label = "CH2CHOO + C2H6 <=> CH2CHOOH + C2H5", + degeneracy = 1, + kinetics = Arrhenius(A=(8.6, 'cm^3/(mol*s)'), n=3.76, Ea=(17200, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2CHOO + C2H6 <=> CH2CHOOH + C2H5""", +) + +entry( + index = 529, + label = "OCHCHO <=> CH2O + CO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.009869, 0.04935, 0.09869, 0.4935, 0.9869, 4.935, 9.869], 'atm'), + arrhenius = [ + Arrhenius(A=(4.2e+53, 's^-1'), n=-12.5, Ea=(70845, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.1e+54, 's^-1'), n=-12.6, Ea=(73012, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1e+55, 's^-1'), n=-12.6, Ea=(73877, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.5e+55, 's^-1'), n=-12.6, Ea=(75869, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(8e+55, 's^-1'), n=-12.6, Ea=(76713, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.1e+56, 's^-1'), n=-12.2, Ea=(77643, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.5e+56, 's^-1'), n=-12.6, Ea=(79964, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is OCHCHO <=> CH2O + CO""", +) + +entry( + index = 530, + label = "OCHCHO <=> HCOH + CO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.009869, 0.04935, 0.09869, 0.4935, 0.9869, 4.935, 9.869], 'atm'), + arrhenius = [ + Arrhenius(A=(8.4e+52, 's^-1'), n=-12.6, Ea=(72393, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(8.3e+54, 's^-1'), n=-12.9, Ea=(75113, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.4e+55, 's^-1'), n=-13, Ea=(76257, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.3e+57, 's^-1'), n=-13.2, Ea=(78851, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.6e+57, 's^-1'), n=-13.2, Ea=(79754, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1e+57, 's^-1'), n=-12.9, Ea=(81161, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.7e+59, 's^-1'), n=-13.3, Ea=(83539, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is OCHCHO <=> HCOH + CO""", +) + +entry( + index = 531, + label = "OCHCHO <=> CO + CO + H2", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.009869, 0.04935, 0.09869, 0.4935, 0.9869, 4.935, 9.869], 'atm'), + arrhenius = [ + Arrhenius(A=(6e+51, 's^-1'), n=-12.1, Ea=(71854, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.4e+54, 's^-1'), n=-12.5, Ea=(74751, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.8e+55, 's^-1'), n=-12.7, Ea=(76137, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.3e+57, 's^-1'), n=-13, Ea=(78972, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(6.1e+57, 's^-1'), n=-13.1, Ea=(80147, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.8e+57, 's^-1'), n=-12.9, Ea=(81871, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.4e+59, 's^-1'), n=-13.3, Ea=(84294, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is OCHCHO <=> CO + CO + H2""", +) + +entry( + index = 532, + label = "OCHCHO <=> HCO + HCO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.009869, 0.04935, 0.09869, 0.4935, 0.9869, 4.935, 9.869], 'atm'), + arrhenius = [ + Arrhenius(A=(1e+42, 's^-1'), n=-9.7, Ea=(73534, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(6e+48, 's^-1'), n=-11.1, Ea=(77462, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.7e+51, 's^-1'), n=-11.6, Ea=(79111, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.3e+55, 's^-1'), n=-12.5, Ea=(82774, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.9e+57, 's^-1'), n=-12.8, Ea=(84321, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.2e+59, 's^-1'), n=-13.1, Ea=(87258, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3e+60, 's^-1'), n=-13.3, Ea=(88993, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is OCHCHO <=> HCO + HCO""", +) + +entry( + index = 533, + label = "OCHCHO + H <=> CH2O + HCO", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(5.4e+13, 'cm^3/(mol*s)'), n=0, Ea=(4300, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (-3.232e+23, 'cm^3/(mol*s)'), + n = -2.473, + Ea = (24227.3, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is OCHCHO + H <=> CH2O + HCO""", +) + +entry( + index = 534, + label = "OCHCHO + H <=> CH2O + H + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.232e+23, 'cm^3/(mol*s)'), + n = -2.473, + Ea = (24227.3, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is OCHCHO + H <=> CH2O + H + CO""", +) + +entry( + index = 535, + label = "OCHCHO + O <=> OCHCO + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.2e+11, 'cm^3/(mol*s)'), + n = 0.57, + Ea = (2760, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is OCHCHO + O <=> OCHCO + OH""", +) + +entry( + index = 536, + label = "OCHCHO + OH <=> OCHCO + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+06, 'cm^3/(mol*s)'), n=2, Ea=(-1630, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is OCHCHO + OH <=> OCHCO + H2O""", +) + +entry( + index = 537, + label = "OCHCHO + HO2 <=> HOCHO + CO + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (0.00033, 'cm^3/(mol*s)'), + n = 3.995, + Ea = (300, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is OCHCHO + HO2 <=> HOCHO + CO + OH""", +) + +entry( + index = 538, + label = "OCHCHO + HO2 <=> OCHCO + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(41000, 'cm^3/(mol*s)'), n=2.5, Ea=(10206, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is OCHCHO + HO2 <=> OCHCO + H2O2""", +) + +entry( + index = 539, + label = "OCHCHO + O2 <=> OCHCO + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(240000, 'cm^3/(mol*s)'), n=2.5, Ea=(36461, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is OCHCHO + O2 <=> OCHCO + HO2""", +) + +entry( + index = 540, + label = "OCHCO <=> HCO + CO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 1, 100], 'atm'), + arrhenius = [ + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(3.8e+12, 's^-1'), n=0, Ea=(8610, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (-7.988e+21, 's^-1'), + n = -2.359, + Ea = (27419.6, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(3.8e+13, 's^-1'), n=0, Ea=(8665, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (-2.275e+23, 's^-1'), + n = -2.473, + Ea = (28592.3, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(4.1e+14, 's^-1'), n=0, Ea=(8765, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (-2.454e+24, 's^-1'), + n = -2.473, + Ea = (28692.3, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1.1e+14, 's^-1'), n=0.133, Ea=(10140, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (-1.391e+24, 's^-1'), + n = -2.419, + Ea = (30990.9, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is OCHCO <=> HCO + CO""", +) + +entry( + index = 541, + label = "OCHCO <=> H + CO + CO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 1, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(7.988e+21, 's^-1'), n=-2.359, Ea=(27419.6, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.275e+23, 's^-1'), n=-2.473, Ea=(28592.3, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.454e+24, 's^-1'), n=-2.473, Ea=(28692.3, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.391e+24, 's^-1'), n=-2.419, Ea=(30990.9, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is OCHCO <=> H + CO + CO""", +) + +entry( + index = 542, + label = "OCHCO + O2 <=> CO + CO2 + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 1], 'atm'), + arrhenius = [ + Arrhenius(A=(1.6e+14, 'cm^3/(mol*s)'), n=0, Ea=(1540, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.1e+14, 'cm^3/(mol*s)'), n=0, Ea=(1300, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.3e+14, 'cm^3/(mol*s)'), n=0, Ea=(2075, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is OCHCO + O2 <=> CO + CO2 + OH""", +) + +entry( + index = 543, + label = "CH2O + OH <=> HOCH2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.3e+06, 'cm^3/(mol*s)'), + n = 1.63, + Ea = (4282, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH2O + OH <=> HOCH2O""", +) + +entry( + index = 544, + label = "HOCH2O <=> HOCHO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+14, 's^-1'), n=0, Ea=(14900, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HOCH2O <=> HOCHO + H""", +) + +entry( + index = 545, + label = "HOCHO <=> CO + H2O", + degeneracy = 1, + kinetics = Lindemann( + arrheniusHigh = Arrhenius(A=(7.5e+14, 's^-1'), n=0, Ea=(68710, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius(A=(4.1e+15, 'cm^3/(mol*s)'), n=0, Ea=(52980, 'cal/mol'), T0=(1, 'K')), + efficiencies = {}, + ), + shortDesc = u"""The chemkin file reaction is HOCHO <=> CO + H2O""", +) + +entry( + index = 546, + label = "HOCHO <=> CO2 + H2", + degeneracy = 1, + kinetics = Lindemann( + arrheniusHigh = Arrhenius(A=(4.5e+13, 's^-1'), n=0, Ea=(68240, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius(A=(1.7e+15, 'cm^3/(mol*s)'), n=0, Ea=(51110, 'cal/mol'), T0=(1, 'K')), + efficiencies = {}, + ), + shortDesc = u"""The chemkin file reaction is HOCHO <=> CO2 + H2""", +) + +entry( + index = 547, + label = "HOCHO + H <=> HOCO + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(230, 'cm^3/(mol*s)'), n=3.272, Ea=(4858, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HOCHO + H <=> HOCO + H2""", +) + +entry( + index = 548, + label = "HOCHO + H <=> OCHO + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (420000, 'cm^3/(mol*s)'), + n = 2.255, + Ea = (14091, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is HOCHO + H <=> OCHO + H2""", +) + +entry( + index = 549, + label = "HOCHO + O <=> HOCO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(51, 'cm^3/(mol*s)'), n=3.422, Ea=(4216, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HOCHO + O <=> HOCO + OH""", +) + +entry( + index = 550, + label = "HOCHO + O <=> OCHO + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (170000, 'cm^3/(mol*s)'), + n = 2.103, + Ea = (9880, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is HOCHO + O <=> OCHO + OH""", +) + +entry( + index = 551, + label = "HOCHO + OH <=> HOCO + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (7.8e-06, 'cm^3/(mol*s)'), + n = 5.57, + Ea = (-2365, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is HOCHO + OH <=> HOCO + H2O""", +) + +entry( + index = 552, + label = "HOCHO + OH <=> OCHO + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.9e-05, 'cm^3/(mol*s)'), + n = 4.91, + Ea = (-5067, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is HOCHO + OH <=> OCHO + H2O""", +) + +entry( + index = 553, + label = "HOCHO + HO2 <=> HOCO + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(0.47, 'cm^3/(mol*s)'), n=3.975, Ea=(16787, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HOCHO + HO2 <=> HOCO + H2O2""", +) + +entry( + index = 554, + label = "HOCHO + HO2 <=> OCHO + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(39, 'cm^3/(mol*s)'), n=3.08, Ea=(25206, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HOCHO + HO2 <=> OCHO + H2O2""", +) + +entry( + index = 555, + label = "HOCO + HO2 <=> HOCHO + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+11, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HOCO + HO2 <=> HOCHO + O2""", +) + +entry( + index = 556, + label = "HOCHO + O2 <=> OCHO + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(63000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HOCHO + O2 <=> OCHO + HO2""", +) + +entry( + index = 557, + label = "OCHO <=> CO2 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+10, 's^-1'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is OCHO <=> CO2 + H""", +) + +entry( + index = 558, + label = "OCHO + O2 <=> CO2 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is OCHO + O2 <=> CO2 + HO2""", +) + +entry( + index = 559, + label = "CH3C(O)OOH <=> CH3C(O)O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+14, 's^-1'), n=0, Ea=(40142, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3C(O)OOH <=> CH3C(O)O + OH""", +) + +entry( + index = 560, + label = "CH3C(O)OOH + H <=> CH3C(O)OO + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(5.4e+10, 'cm^3/(mol*s)'), n=0, Ea=(1860, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3C(O)OOH + H <=> CH3C(O)OO + H2""", +) + +entry( + index = 561, + label = "CH3C(O)OOH + O <=> CH3C(O)OO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(8.7e+12, 'cm^3/(mol*s)'), n=0, Ea=(4750, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3C(O)OOH + O <=> CH3C(O)OO + OH""", +) + +entry( + index = 562, + label = "CH3C(O)OOH + OH <=> CH3C(O)OO + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.1e+12, 'cm^3/(mol*s)'), n=0, Ea=(-437, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3C(O)OOH + OH <=> CH3C(O)OO + H2O""", +) + +entry( + index = 563, + label = "CH3C(O)OOH + HO2 <=> CH3C(O)OO + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(41000, 'cm^3/(mol*s)'), n=2.5, Ea=(10206, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3C(O)OOH + HO2 <=> CH3C(O)OO + H2O2""", +) + +entry( + index = 564, + label = "CH3C(O)OO + H <=> CH3C(O)O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3C(O)OO + H <=> CH3C(O)O + OH""", +) + +entry( + index = 565, + label = "CH3C(O)OO + O <=> CH3 + CO2 + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3C(O)OO + O <=> CH3 + CO2 + O2""", +) + +entry( + index = 566, + label = "CH3C(O)OO + O <=> CH3O + CO + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3C(O)OO + O <=> CH3O + CO + O2""", +) + +entry( + index = 567, + label = "CH3C(O)OO + OH <=> CH3C(O)O + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+11, 'cm^3/(mol*s)'), n=0.6, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3C(O)OO + OH <=> CH3C(O)O + HO2""", +) + +entry( + index = 568, + label = "CH3C(O)OO + HO2 <=> CH3C(O)O + OH + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.9e+11, 'cm^3/(mol*s)'), n=0, Ea=(-1950, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3C(O)OO + HO2 <=> CH3C(O)O + OH + O2""", +) + +entry( + index = 569, + label = "CH3C(O)OO + HO2 <=> CH3C(O)OOH + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.2e+11, 'cm^3/(mol*s)'), n=0, Ea=(-1950, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3C(O)OO + HO2 <=> CH3C(O)OOH + O2""", +) + +entry( + index = 570, + label = "CH3C(O)OO + CH3OO <=> CH3C(O)O + CH3O + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.1e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3C(O)OO + CH3OO <=> CH3C(O)O + CH3O + O2""", +) + +entry( + index = 571, + label = "CH3CHO + CH3C(O)OO <=> CH3CO + CH3C(O)OOH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.7e+13, 'cm^3/(mol*s)'), n=0, Ea=(16293, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CHO + CH3C(O)OO <=> CH3CO + CH3C(O)OOH""", +) + +entry( + index = 572, + label = "CH3CHO + CH3C(O)OO <=> CH2CHO + CH3C(O)OOH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.1e+13, 'cm^3/(mol*s)'), n=0, Ea=(23248, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CHO + CH3C(O)OO <=> CH2CHO + CH3C(O)OOH""", +) + +entry( + index = 573, + label = "CH3C(O)O <=> CH3 + CO2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.2e+11, 's^-1'), n=0.29, Ea=(4579, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3C(O)O <=> CH3 + CO2""", +) + +entry( + index = 574, + label = "HOCH2CH2OO <=> CH2O + CH2O + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.013, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(5.6e+13, 's^-1'), n=-1.9, Ea=(14338, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.2e+14, 's^-1'), n=-1.92, Ea=(14870, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2e+15, 's^-1'), n=-2.03, Ea=(15913, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5e+16, 's^-1'), n=-2.26, Ea=(17552, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.8e+18, 's^-1'), n=-2.6, Ea=(19972, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is HOCH2CH2OO <=> CH2O + CH2O + OH""", +) + +entry( + index = 575, + label = "HOCH2CH2OO <=> CH2CHOH + HO2", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.013, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(2e+09, 's^-1'), n=-1.01, Ea=(13160, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.1e+09, 's^-1'), n=-0.81, Ea=(13598, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.4e+10, 's^-1'), n=-0.78, Ea=(14836, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(8.5e+11, 's^-1'), n=-1.01, Ea=(17045, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.8e+14, 's^-1'), n=-1.51, Ea=(20561, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is HOCH2CH2OO <=> CH2CHOH + HO2""", +) + +entry( + index = 576, + label = "HOCH2CH2OO + HO2 => CH2OOH + CH2OH + O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(2.5e+11, 'cm^3/(mol*s)'), n=0, Ea=(-1490, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HOCH2CH2OO + HO2 => CH2OOH + CH2OH + O2""", +) + +entry( + index = 577, + label = "HOCH2CH2OO + CH2O => CH2OOH + CH2OH + HCO", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(41000, 'cm^3/(mol*s)'), n=2.5, Ea=(10206, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HOCH2CH2OO + CH2O => CH2OOH + CH2OH + HCO""", +) + +entry( + index = 578, + label = "HOCH2CH2OO + C2H4 => CH2O + CH2OH + CH3CHO", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(2.2e+12, 'cm^3/(mol*s)'), n=0, Ea=(17200, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HOCH2CH2OO + C2H4 => CH2O + CH2OH + CH3CHO""", +) + diff --git a/input/thermo/libraries/Klippenstein_Glarborg2016.py b/input/thermo/libraries/Klippenstein_Glarborg2016.py new file mode 100644 index 0000000000..74f6b5182c --- /dev/null +++ b/input/thermo/libraries/Klippenstein_Glarborg2016.py @@ -0,0 +1,2657 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Klippenstein_Glarborg2016" +shortDesc = u"High pressure oxydation of methane" +longDesc = u""" +Methane oxidation at high pressures and intermediate temperatures + +Validated against: +- flow-reactor at 700–900 K and 100 bar for fuel-air equivalence ratios 0.06 - 19.7, all highly diluted in nitrogen +- RCM at pressures of 15–80 bar and temperatures of 800–1250 K under stoichiometric and fuel-lean (0.5) conditions +- shock tube (1100–1700 K, 7–456 bar) +- flame speeds (1–10 bar) + +High-pressure oxydation of methane +Hamid Hashemi, Jakob M. Christensen, Sander Gersen, Howard Levinsky, Stephen J. Klippenstein, Peter Glarborg +Combustion and Flame 172, 2016, 349-364 +http://dx.doi.org/10.1016/j.combustflame.2016.07.016 +""" + +entry( + index = 1, + label = "H2O2", + molecule = +""" +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 = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.31515,-0.000847391,1.76404e-05,-2.26763e-08,9.0895e-12,-17706.7,3.27373], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.57977,0.00405326,-1.29845e-06,1.98211e-10,-1.13969e-14,-18007.2,0.664971], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""DOROFEEVA e T 8/03""", + longDesc = +u""" +DOROFEEVA e T 8/03 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016 +7722-84-1 +H2O2 Hydrogen Peroxide SIGMA=2 IAIBIC=2.976026 E-117 Ir=0.071093 NU=3599, +1388,875,3611,1266 X11=90.9 x12=11 x13=11 x15=167.6 x16=3 x22=10 x23=7 +x25=11.5 x26=4 x33=10 x35=11.1 x36=2 x55=90.2 x56=3 x66=3 ALFAA1=0.234 +ALFAA2=-0.104 ALFAA3=-0.034 ALFAA5=0.234 ALFAA6=-0.174 ALFAB1=0.003 +ALFAB2=0.004 ALFAB3=.007 ALFAB5=.003 ALFAB6=.003 ALFAC1=-.001 ALFAC2=.004 +ALFAC3=.013 ALFAC5=-.001 ALFAC6=.007 HF298= -135.88+/-0.2 kJ HF0=-129.9 kJ +REF=Dorofeeva et al JPCRD 32 (2003),879 {HF298=-135.77+/-0.07 kJ REF=ATcT A; +HF298=-135.44+/-0.07 kJ REF=ATcT B} Max Lst Sq Error CP @ 6000 K 0.29% +Calculated directly from Original tables. +OO +""", +) + +entry( + index = 2, + label = "OH", + molecule = +""" +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.99198,-0.00240107,4.61664e-06,-3.87916e-09,1.3632e-12,3368.9,-0.103998], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.83853,0.00110741,-2.94e-07,4.20699e-11,-2.4229e-15,3697.81,5.84495], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""HYDROXYL RADI IU3/03""", + longDesc = +u""" +HYDROXYL RADI IU3/03 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016 +3352-57-6 +OH HYDROXYL RADICAL T0=0 STATWT=2 WE=3738 WEXE=-84.88 WEYE=0.54 B0=18.550 +T0=139.7 STATWT=2 T0=32403 STATWT=2 WE=3184.3 WEXE=97.845 BE=17.355 REF=Poly- +nomials were calculated directly from Gurvich's Tables wich are direct summation, +HF298=37.3+/-0.3 kJ HF0=37.1+/-0.3 kJ REF=Ruscic et al JPC 106,(2002),2727. +Ruscic et al JPCRD 2005 {HF298=37.5+/-0.03 kJ REF=ATcT B} Max Lst Sq Error +Cp @ 1200 K 0.28%. +[OH] +""", +) + +entry( + index = 3, + label = "H2", + molecule = +""" +1 H u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.34433,0.00798052,-1.94782e-05,2.01572e-08,-7.37612e-12,-917.935,0.68301], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.93287,0.000826608,-1.46402e-07,1.541e-11,-6.88805e-16,-813.066,-1.02433], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""REF ELEMENT tpis78""", + longDesc = +u""" +REF ELEMENT tpis78 +1333-74-0 +H2 Calc from Gurvic's table HF298= 0.0 REF=Gurvich 78 Max Lst Sq Error Cp +@ 400 & 1300 K 0.33%. +[H][H] +""", +) + +entry( + index = 4, + label = "H", + molecule = +""" +multiplicity 2 +1 H u1 p0 c0 +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.5,0,0,0,0,25473.7,-0.446683], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.5,0,0,0,0,25473.7,-0.446683], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +[H] +""", +) + +entry( + index = 5, + label = "O", + molecule = +""" +multiplicity 3 +1 O u2 p2 c0 +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.16827,-0.00327932,6.64306e-06,-6.12807e-09,2.11266e-12,29122.3,2.05193], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.54364,-2.73162e-05,-4.1903e-09,4.95482e-12,-4.79554e-16,29226,4.92229], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""L 1/90""", + longDesc = +u""" +L 1/90 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016 +17778-80-2 +O HF298=249.175+/-0.1 KJ REF=C.E. Moore "Selected Tables of Atomic Spectra" +NSRDS-NBS Sec 7 1976 p. A8 I {HF298=249.229+/-0.002 kJ REF=ATcT B}. +[O] +""", +) + +entry( + index = 6, + label = "H2O", + molecule = +""" +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.19864,-0.0020364,6.52034e-06,-5.48793e-09,1.77197e-12,-30293.7,-0.849009], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.67704,0.00297318,-7.73769e-07,9.44335e-11,-4.269e-15,-29885.9,6.88255], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""L 5/89""", + longDesc = +u""" +L 5/89 +7732-18-5 +H2O REF=Wooley J. RES. NBS 92 (1987), 35. HF298=-241.826+/-0.04 KJ based on +HF298(L) from Cox, Wagman & Medvedev CODATA KEY VAL. for THERMO, Hemisphere 1989 +p.21 and heat of vap. from Haar, Gallagher & Kell NBS/NRC Tables, Hemisphere +1984. {HF298=-241.822+/-0.03 kJ REF=ATcT A}.. +O +""", +) + +entry( + index = 7, + label = "HO2", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.3018,-0.00474912,2.11583e-05,-2.42764e-08,9.29225e-12,264.018,3.71666], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.17229,0.00188118,-3.46277e-07,1.94658e-11,1.76257e-16,31.0207,2.95768], Tmin=(1000,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""T 1/09""", + longDesc = +u""" +T 1/09 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016 +3170-83-0 +HO2 RADICAL GROUND STATE STATWT=2 A0=20.356 B0=1.118 C0=1.056 NU=3436.2, +1391.75,1097.63 EXCITED STATE T0=7029.684 A0=20.486 B0=1.021 C0=0.968 +NU=3268.5,1285,929.068 STATWT=2 REF=JACOX JPCRD 17, (1988) P.269 HF298=12.296 ++/-0.25 REF=ATcT A {HF298=12.27+/-0.16 kJ REF=ATcT B; HF298=12.55 kJ +REF=Hills & Howard J. CHEM. PHYS 81,(1984),4458; HF298=-12.41 +/-0.58 kJ +REF=Karton, Parthiban, Martin JPC A 2009} Max lst Sq Error Cp @ 700 K 0.27%. +[O]O +""", +) + +entry( + index = 8, + label = "O2", + molecule = +""" +multiplicity 3 +1 O u1 p2 c0 {2,S} +2 O u1 p2 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.78246,-0.00299673,9.8473e-06,-9.6813e-09,3.24373e-12,-1063.94,3.65768], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.66096,0.000656366,-1.4115e-07,2.05798e-11,-1.29913e-15,-1215.98,3.41536], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""REF ELEMENT TPIS89""", + longDesc = +u""" +REF ELEMENT TPIS89 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016 +7782-44-7 +O2 CALCULATED FROM ORIGINAL VALUES HF298=0 KJ REF=Gurvich 1989. Corrected by +B.McBride NASA TP-2002-211556 Max Lst Sq Error Cp @ 1200 K 0.31%. +[O][O] +""", +) + +entry( + index = 9, + label = "AR", + molecule = +""" +1 Ar u0 p4 c0 +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.5,0,0,0,0,-745.375,4.37967], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.5,0,0,0,0,-745.375,4.37967], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""REF ELEMENT g 5/97""", + longDesc = +u""" +REF ELEMENT g 5/97 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016 +7440-37-1 +Ar HF298=0. REF=C.E. Moore "Atomic Energy Levels" NSRDS-NBS 35 (1971) p.211 +Max Lst Sq Error 0.%. +[Ar] +""", +) + +entry( + index = 10, + label = "N2", + molecule = +""" +1 N u0 p1 c0 {2,T} +2 N u0 p1 c0 {1,T} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.53101,-0.000123661,-5.02999e-07,2.43531e-09,-1.40881e-12,-1046.98,2.96747], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.95258,0.0013969,-4.92632e-07,7.8601e-11,-4.60755e-15,-923.949,5.87189], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""REF ELEMENT G 8/02""", + longDesc = +u""" +REF ELEMENT G 8/02 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016 +7727-37-9 +N2 REFERENCE ELEMENT HF=0. from TSIV Tables Max Lst Sq Error Cp @ 6000 K 0.29%. +N#N +""", +) + +entry( + index = 11, + label = "HE", + molecule = +""" +1 He u0 p1 c0 +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.5,0,0,0,0,-745.375,0.928724], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.5,0,0,0,0,-745.375,0.928724], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""REF ELEMENT g 5/97""", + longDesc = +u""" +REF ELEMENT g 5/97 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016 +7440-59-7 +He HF298=0.0 KJ Atomic Energy levels Moore NSRDS-NBS 35 1971 Max Lst Sq +Error Cp 0.0%. +[He] +""", +) + +entry( + index = 12, + label = "CO", + molecule = +""" +1 C u0 p1 c-1 {2,T} +2 O u0 p1 c+1 {1,T} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.57953,-0.000610354,1.01681e-06,9.07006e-10,-9.04424e-13,-14344.1,3.50841], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.04849,0.00135173,-4.85794e-07,7.88536e-11,-4.69807e-15,-14266.1,6.0171], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""RUS 79""", + longDesc = +u""" +RUS 79 +74-82-8 +CH4 METHANE STATWT=1. SIGMA=12. IA=IB=IC=0.52410356 NU=2916.7,1533.295(2), +3019.491(3),1310.756(3) X11=-26 X12=-3 X13=-75 X14=-4 X22=-.4,X23=-9 X24=-20 +X33=-17 X34=-17 X44=-11 ALFA1=.01 ALFA2=-.09 ALFA3=.04 ALFA4=.07 D0=1.10864E-4 +HF298=-74.6+/-0.3 KJ HF0=66.63 kJ REF=TSIV 91 {HF298=-74.554+/-0.60 kJ REF=ATcT +C} MAX LST SQ ERROR CP @ 1300 K 0.54%. +CH4 ANHARMONIC g 8/99C 1.H 4. 0. 0.G 200.000 6000.000 1000.000, 1 +1.65326226E+00 1.00263099E-02-3.31661238E-06 5.36483138E-10-3.14696758E-14 2 +-1.00095936E+04 9.90506283E+00 5.14911468E+00-1.36622009E-02 4.91453921E-05 3 +-4.84246767E-08 1.66603441E-11-1.02465983E+04-4.63848842E+00-8.97226656E+03 4 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016 +630-08-0 +CO CARBON-MONOXIDE CALCULATED FROM TSIV TABLE. REF=TSIV 79 HF298=-110.53+/- +0.17 kJ {HF298=-110.53+/-0.026 REF=ATcT C} Max Lst Sq Error Cp @ 1300 K 0.12%.. +[C-]#[O+] +""", +) + +entry( + index = 13, + label = "CO2", + molecule = +""" +1 C u0 p0 c0 {2,D} {3,D} +2 O u0 p2 c0 {1,D} +3 O u0 p2 c0 {1,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.35681,0.00898413,-7.12206e-06,2.4573e-09,-1.42885e-13,-48372,9.9009], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.63651,0.00274146,-9.95898e-07,1.60387e-10,-9.16199e-15,-49024.9,-1.9349], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""L 7/88""", + longDesc = +u""" +L 7/88 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016 +124-38-9 +CO2 CARBON-DIOXIDE SIGMA=2 B0=0.39027 NU=1333.5,667(2),2351 X11=-3.014 +X12=-5.058 X12=-19.048 X22=1.521 X23=-12.616 X33=-12.597 G22=-1.422 +Y111=.0184 Y112=-.0667 Y113=-.0944 Y122=-.0657 Y123=.0880 Y133=.0268 +Y222=.0105 Y223=-.0168 Y233=.0320 Y333=.0115 W0=51.834 ALPHA1=.00115 +ALPHA2=-.000715 ALPHA3=.00311 D000=.129E-6 T0=30000 STATWT=3; T0=33000 +STATWT=6 T0=36000 STATWT=3; T0=45000 STATWT=2; REF=Gurvich Vol 2 1991 p.27 +HF298=-393.51 KJ {HF298=-393.472+/-0.014 kJ REF=ATcT A} Max Lst Sq Error Cp +@ 1400 K 0.4%. +O=C=O +""", +) + +entry( + index = 14, + label = "CH4", + molecule = +""" +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 = NASA( + polynomials = [ + NASAPolynomial(coeffs=[5.14826,-0.0137002,4.93749e-05,-4.91952e-08,1.70097e-11,-10245.3,-4.63323], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[1.91179,0.00960268,-3.38388e-06,5.38797e-10,-3.19307e-14,-10099.2,8.48242], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""RRHO g 8/99""", + longDesc = +u""" +RRHO g 8/99 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016 +74-82-8 +CH4 METHANE Same as the Anharmonic but calculated Using the RRHO method rather +than the NRRAO2. Max Lst Sq Error Cp @ 6000. K 0.62%.. +C +""", +) + +entry( + index = 15, + label = "CH3", + molecule = +""" +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 = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.65718,0.0021266,5.45839e-06,-6.6181e-09,2.46571e-12,16422.7,1.67354], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.97812,0.00579785,-1.97558e-06,3.07298e-10,-1.79174e-14,16509.5,4.72248], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""IU0702""", + longDesc = +u""" +IU0702 +DHf(0K) = 102.62 [kcal/mol], taken from SJK v0.9. +Q(T) from B3LYP/6-311++G(d,p) by CFG on 06Sep2013 +2229-07-4 +CH3 METHYL-RAD STATWT=1. SIGMA=6. IA=IB=.2923 IC=.5846 NU=3004,606.4,3161(2), +1396(2) HF298=146.7 +/-0.3 KJ HF0=150.0+/-0.3 kJ REF= Ruscic et al JPCRD 2003. +{HF298=146.5+/-0.08 kJ REF=ATcT C} Max Lst Sq Error Cp @ 6000 K 0.44%. +METHYL RADICAL IU0702C 1.H 3. 0. 0.G 200.000 6000.000 B 15.03452 1. +[CH3] +""", +) + +entry( + index = 16, + label = "CH3OH", + molecule = +""" +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 = NASA( + polynomials = [ + NASAPolynomial(coeffs=[5.65851,-0.0162983,6.91938e-05,-7.58373e-08,2.80428e-11,-25612,-0.897331], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.52727,0.0103179,-3.62893e-06,5.77448e-10,-3.42183e-14,-26002.9,5.16759], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""Methyl alc T06/02""", + longDesc = +u""" +Methyl alc T06/02 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016 +67-56-1 +CH4O METHANOL (CH3OH) STATWT=1. SIGMA=1. IA=.6578 IB=3.4004 IC=3.5306 +Brot=28.182 ROSYM=3 V3=373.21 V6=-0.521 cm-1 NU=3681,3000,2844,1477,1455, +1345,1060,1033,2960,1477,1165 HF298=-201. KJ REF=CHEN WILHOIT & ZWOLINSKI +JPCRD 6,(1977),105 {HF298=-200.70+/-0.17 kJ REF=ATcT C} MAX LST SQ ERROR Cp +@ 1300 K 0.82%.. +CO +""", +) + +entry( + index = 17, + label = "C", + molecule = +""" +multiplicity 3 +1 C u2 p1 c0 +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.49975,5.02139e-07,1.93093e-09,-4.94633e-12,2.74089e-15,85485.8,3.66241], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.49891,2.41252e-06,-1.88942e-09,6.24309e-13,-7.45464e-17,85486.2,3.6671], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical""", + longDesc = +u""" +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016 +7440-44-0 +C Amorphous Carbon, Acetylene black, Lamp black HF298=716.68+/-0.45 kJ +REF=C.E. Moore "Selected Tables of Atomic Spectra" NSRDS-NBS Sec 3 (1970) +p A6 I. {HF298=716.87+/-0.06 kJ REF=ATcT B; HF0=711.53 kJ ATcT rev value as +quoted by Karton Tarnopolsky and Martin Mol Phys 2009} +C L 7/88C 1 0 0 0G 200.000 6000.000 1000.000, 1 +0.26055830E+01-0.19593434E-03 0.10673722E-06-0.16423940E-10 0.81870580E-15 2 +0.85411742E+05 0.41923868E+01 0.25542395E+01-0.32153772E-03 0.73379223E-06 3 +-0.73223487E-09 0.26652144E-12 0.85442681E+05 0.45313085E+01 0.86195097E+05 4 +! E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +! http://burcat.technion.ac.il/dir/ +! mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +! Accessed April 2016. +[C] +""", +) + +entry( + index = 18, + label = "CH", + molecule = +""" +multiplicity 2 +1 C u1 p1 c0 {2,S} +2 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.47159,0.000404745,-1.89388e-06,3.3321e-09,-1.51271e-12,70701.8,2.14542], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.66195,0.00170245,-6.83824e-07,1.3098e-10,-9.71843e-15,70958.9,6.52673], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""DHf(0K) = 170.13 [kcal/mol], taken from SJK v0.9.""", + longDesc = +u""" +DHf(0K) = 170.13 [kcal/mol], taken from SJK v0.9. +Q(T) from B3LYP/6-311++G(d,p) by CFG on 06Sep2013 +3315-37-5 +CH METHYLIDYNE RADICAL CALCULATED FROM Gurvich's Tables IB=01973 We=2732.46 +HF298=595.8+/-0.6 kJ HF0=592.5+/-0.6 kJ REF= Ruscic et al JPCRD 2005 +{HF298=596.17+/-0.12 kJ REF-ATcT A} +CH IU3/03 C 1.H 1. 0. 0.G 200.000 6000.000 1000.000, 1 +0.25209369E+01 0.17653639E-02-0.46147660E-06 0.59289675E-10-0.33474501E-14 2 +0.70946769E+05 0.74051829E+01 0.34897583E+01 0.32432160E-03-0.16899751E-05 3 +0.31628420E-08-0.14061803E-11 0.70612646E+05 0.20842841E+01 0.71658188E+05 4 +! E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +! http://burcat.technion.ac.il/dir/ +! mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +! Accessed April 2016. +[CH] +""", +) + +entry( + index = 19, + label = "C2H", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,T} {3,S} +2 C u1 p0 c0 {1,T} +3 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.89868,0.0132988,-2.80733e-05,2.89485e-08,-1.07502e-11,67061.6,6.18548], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.6627,0.00382492,-1.36633e-06,2.13455e-10,-1.23217e-14,67168.4,3.92206], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""Ethynyl Rad T 5/10""", + longDesc = +u""" +Ethynyl Rad T 5/10 + +12070-15-4 +C2 triplet T0=716.2 SIGMA=2 STATWT=3 Be=1.6324 We=1641.35 WeXe=11.67 +ALPHAE=0.01661 De=6.44E-6 REF=Hubert & Herzberg Webbook and Gurvich 91 +HF0=827.26+/-8. kJ REF=Karton Tarnopolsky Martin Mol Phys 107,(2009),977 +Max Lst Sq Error Cp @ 1300 K 0.30% +C2 triplet T05/09C 2. 0. 0. 0.G 200.000 6000.000 B 24.02140 1 +3.43350371E+00 1.07185010E-03-3.97897382E-07 6.67457391E-11-4.10152154E-15 2 +1.00178987E+05 4.10588356E+00 3.76163273E+00-2.72143299E-03 8.69879462E-06 3 +-8.19304667E-09 2.62415296E-12 1.00254566E+05 3.18038623E+00 1.01317039E+05 4 +2122-48-7 +C2H ETHYNYL RADICAL SIGMA=1 STATWT=2 B0=1.457 NU=3328,372(2),1841 T0=4000 +STATWT=4 B0=1.457 NU=3460,560(2),1850 REF=Kiefer, Sidhu, Kern, Xie,Chen, +Harding 1992 HF298=568.056+/-0.3 kJ REF=ATcT A {HF298=567.9+/-0.2 kJ +REF=ATcT C 2011; HF298=568.522+/-4 kJ REF= NIST Webbook 1999. HF298=567.4+/-1.5 +kJ REF=Szalay Tajti & Stanton Mol Phys 103,(2005),xxx} MAX LST SQ ERROR Cp @ +400 K 0.34 % .. +[C]#C +""", +) + +entry( + index = 20, + label = "C2H4", + molecule = +""" +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 = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.9592,-0.00757051,5.7099e-05,-6.91588e-08,2.69884e-11,5089.78,4.0973], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.99183,0.0104834,-3.71721e-06,5.94628e-10,-3.5363e-14,4268.66,-0.269082], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""g 1/00""", + longDesc = +u""" +g 1/00 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016 +74-85-1 +C2H4 ETHYLENE STATWT=1. SIGMA=4. A0=4.86596 B0=1.001329 C0=0.828424 +NU=3021,1625,1344,1026,3083,1222,949,940,3105,826,2989,1444 REF=CHAO & +ZWOLINSKY, JPCRD 4,(1975),251 HF298=52.5 kJ HF0=61.025 kJ REF=TRC 4/1988 +{HF298=52.55 +/-0.14 kJ REF=ATcT C} MAX LST SQ ERROR Cp 20K 0.80 .. +C=C +""", +) + +entry( + index = 21, + label = "C2H5", + molecule = +""" +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 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} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.24186,-0.00356905,4.82667e-05,-5.85401e-08,2.25805e-11,12969,4.44704], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.32196,0.0123931,-4.39681e-06,7.0352e-10,-4.18435e-14,12175.9,0.171104], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""ethyl radic IU1/07""", + longDesc = +u""" +ethyl radic IU1/07 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016 +2025-56-1 +C2H5 ETHYL RAD. STATWT=2 SIGMA=1 IA=0.2917 IB=3.6874 IC=3.9786 IR=0.1812 +ROSYM=6. V6=16.6 cm-1 NU=3128.7,3037,2987,2920,2842,1440(2),1425,1366,1175, +1138,958,780,528.1 HF298=119.7+/-0.7 kJ REF=Ruscic IUPAC Task Group +{HF298=119.9+/-0.4 kJ REF=ATcT C 2011; HF298=28.36 Kcal. REF= Chen, Rauk & +Tschuikow-Roux (1990)} Max Lst Sq Error Cp & 6000 K 0.58%. +C[CH2] +""", +) + +entry( + index = 22, + label = "C2H6", + molecule = +""" +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 = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.29143,-0.00550155,5.99438e-05,-7.08466e-08,2.68686e-11,-11522.2,2.66679], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.04666,0.0153539,-5.47039e-06,8.77827e-10,-5.23168e-14,-12447.3,-0.968698], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""g 8/88""", + longDesc = +u""" +g 8/88 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016 +74-84-0 +C2H6 ETHANE STATWT=1. SIGMA=6. IA=1.0481 IB=IC=4.22486 Ir=.26203 ROSYM=3 +V0=2.96 kcal NU=2954,1388,995,2896,1379,2969(2),1468(2),1190(2),2985(2), +1469(2),822(2) HF298=-83.863 kJ REF=CHAO WILHOIT & ZWOLINSKI JPCRD 2,(1973), +427 {HF298=-83.77 +/-0.16 kJ REF=ATcT C} MAX LST SQ ERROR Cp @ 6000K 0.63%.. +CC +""", +) + +entry( + index = 23, + label = "CH3O", + molecule = +""" +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 = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.71181,-0.00280463,3.76551e-05,-4.73072e-08,1.86588e-11,1295.7,6.57241], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.75779,0.00744142,-2.69705e-06,4.38091e-10,-2.63537e-14,378.112,-1.9668], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""METHOXY RA IU1/03""", + longDesc = +u""" +METHOXY RA IU1/03 +2143-68-2 +CH3O METHOXY RADICAL SYMNO=3. A0=5.2 B0=C0=0.93 T0 STATWT=3 NU=2840,1417, +1047,2774(2),1465,1210,914,653 T0=61.97 STATWT=1 Specific calculations perfo- +rmed and the polynomials were calculated from tabular values obtained. +HF298=21.0+/-2.1 kJ HF0=28.4 +/-2.1 kJ REF=Ruscic et al IUPAC Group JPCRD +2003 {HF298=21.85+/-0.4 kJ REF=ATcT C} Max Lst Sq Error Cp @ 200 K 0.93%.. +C[O] +""", +) + +entry( + index = 24, + label = "CH2OH", + molecule = +""" +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 = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.47834,-0.0013507,2.78485e-05,-3.64869e-08,1.47907e-11,-3500.73,3.30913], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.09314,0.00594761,-2.06497e-06,3.23008e-10,-1.88126e-14,-4034.1,-1.84691], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""RADICAL IU2/03""", + longDesc = +u""" +RADICAL IU2/03 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016 +2597-43-5 +H3CO HYDROXYMETHYLENE RAD (CH2OH) STATWT=2. SIGMA=1. IA=.4274 IB=2.789 +IC=3.2164 NU=3650,3169,3071,1459,1334,1176,1048,420,234 HF298=-17.0+/-0.7 +kJ. HF0=-10.7+/-0.7 Polynomials calculated from original Tables of Johnson & +Hudgens JPC 100 (1996),19874 extrapolated to 6000 K REF=Ruscic et al JPCRD +2003 IUPAC Group {HF298=-16.1+/-0.4 kJ REF=ATcT C} Max Lst Sq Error Cp @ +200 & 6000 K 0.38%. +[CH2]O +""", +) + +entry( + index = 25, + label = "CH2(S)", + molecule = +""" +1 C u0 p1 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.19195,-0.00230793,8.0509e-06,-6.60123e-09,1.95638e-12,50484.3,-0.754589], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.28556,0.00460255,-1.97412e-06,4.09548e-10,-3.34695e-14,50922.4,8.67684], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""DHf(0K) = 93.49 [kcal/mol], taken from SJK v0.9.""", + longDesc = +u""" +DHf(0K) = 93.49 [kcal/mol], taken from SJK v0.9. +Q(T) from B3LYP/6-311++G(d,p) by CFG on 06Sep2013 +2465-56-7 +CH2 METHYLENE RADICAL SINGLET SIGMA=2 STATWT=1 T0=0 IA=0.1391 IB=0.2498 +IC=0.3960 NU=2806,1353,2865. T0(b 1B1)=8350. NU=3000,570,3000 A0=73.8 +B0=8.59 C0=7.2 HF298=428.8+/-1.6 kJ HF0=428.3+/-1.6 kJ REF=Ruscic et al +JPCRD IUPAC Task Group 2003. {HF298=429.04+/-0.14 kJ REF=ATcT A} Max Lst Sq +Error Cp @ 1300 K 0.40% +CH2(S) SINGLET IU6/03C 1.H 2. 0. 0.G 200.000 6000.000 1000.000, 1 +3.13501686E+00 2.89593926E-03-8.16668090E-07 1.13572697E-10-6.36262835E-15 2 +5.05040504E+04 4.06030621E+00 4.19331325E+00-2.33105184E-03 8.15676451E-06 3 +-6.62985981E-09 1.93233199E-12 5.03662246E+04-7.46734310E-01 5.15727280E+04 4 +! E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +! http://burcat.technion.ac.il/dir/ +! mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +! Accessed April 2016. +[CH2] +""", +) + +entry( + index = 26, + label = "C2H3", + molecule = +""" +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 = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.36378,0.000265766,2.79621e-05,-3.72987e-08,1.5159e-11,34475,7.9151], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.15027,0.00754021,-2.62998e-06,4.15974e-10,-2.45408e-14,33856.6,1.72812], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""Vinyl Radi ATcT/A""", + longDesc = +u""" +Vinyl Radi ATcT/A +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016 +2669-89-8 +C2H3 VINYL-RAD STATWT=2. SIGMA=1. A0=7.49 B0=1.07 C0=0.93 Nu=3265,3190, +3115,1670,1445,1185,920,825,785 REF=Ervin JACS 112 (1990),5750} HF298=296.58 ++/-0.92 kJ HF0=300.867 kJ REF=ATcT A {HF298=297.272+/-0.5 kJ REF=ATcT C; +HF298=299.74+/-5 kJ REF=Ervin JACS 112,(1990),5750; also Kromkin Chimicheskaya +Fizika 22,(2002),30; HF298=295.4+/-1.7 kJ REF=Russell & Gutman JPC 93,(1989), +5184 also Kaiser & Wallington JPC 100,(1996),4111 also Parthiban & Martin JCP +114,(2001),6014; HF298=299.6+/-3 kJ REF=Tsang Energetics of Organic Free Rad +1996; HF298=297.1+/-4.2 REF=De Moore et al JPL 97-4 1997} Max Lst Sq Error +Cp @ 400 K 0.54%.. +[CH]=C +""", +) + +entry( + index = 27, + label = "CH2O", + molecule = +""" +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 = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.79372,-0.00990833,3.7322e-05,-3.79285e-08,1.31773e-11,-14379.2,0.602798], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.16953,0.00619321,-2.25056e-06,3.65976e-10,-2.20149e-14,-14548.7,6.04208], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""Formaldehyde T 5/11""", + longDesc = +u""" +Formaldehyde T 5/11 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016 +50-00-0 +CH2O FORMALDEHYDE SIGMA=2 A0=9.40546 B0=1.295407 C0=1.134216 NU=2782.4,1746.1, +1500.1,1167.2,2843.2,1249.1 HF298=-109.164+/-0.1 kJ REF=ATcT C 2011. +{HF298=-108.58 kJ REF=Gurvich 89; HF298=-112.5+/-8. kJ REF=Burcat G3B3} Max +Lst Sq Error Cp @ 1300 K 0.61%. +HCHO Formaldehyde T 5/11H 2.C 1.O 1. 0.G 200.000 6000.000 B 30.02598 1. +C=O +""", +) + +entry( + index = 28, + label = "C2H2", + molecule = +""" +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 = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.80868,0.0233616,-3.55172e-05,2.80153e-08,-8.50075e-12,26429,13.9397], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.65878,0.00488397,-1.60829e-06,2.46975e-10,-1.38606e-14,25759.4,-3.99838], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""g 1/91""", + longDesc = +u""" +g 1/91 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016 +74-86-2 +C2H2 ACETYLENE SIGMA=2 B0=1.1766 NU=3372.83,1973.8,3283.83,612.88(2),730.29(2) +X11=-18.57,X12=-13.09 X13=-102.39 X14=-16.54 X15=-10.85 X22=-7.92 X23=-2.83 +X24=-12.70 X25=-1.38 X33=-30.95 X34=-8.22 X35=-8.68 X44=3.3 X45=-5.24 X55=-2.27 +G44=-1.36 G55=3.45 ALPHA1=6.83E-3 ALPHA2=6.3E-3 ALPHA3=5.6E-3 ALPHA4=-1.3E-3 +ALPHA5=-2.2E-3 D0=1.598E-6 T0=25000(3),35000(6),42198(1),50000(3),54116(1) +REF=TSIV HF298=228.2+/-0.8 kJ HF0=228.769 {HF298=228.32+/-0.15 kJ REF=ATcT C} +Max Lst Sq Error Cp @ 6000 K 0.24% +C2H2,acetylene g 1/91C 2.H 2. 0. 0.G 200.000 6000.000 A 26.03728 1. +C#C +""", +) + +entry( + index = 29, + label = "HCO", + molecule = +""" +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,D} +2 H u0 p0 c0 {1,S} +3 O u0 p2 c0 {1,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.23755,-0.00332075,1.4003e-05,-1.3424e-08,4.37416e-12,3872.41,3.30835], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.92002,0.00252279,-6.71004e-07,1.05616e-10,-7.43798e-15,3653.43,3.58077], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""T 5/03""", + longDesc = +u""" +T 5/03 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016 +2597-44-6 +CHO SIGMA=1 STATWT=2 A0=24.562 B0=1.498 C0=1.403 NU=2435,1878,1087 REF=Marenich +& Boggs JPC 107 (2003),2343-2350 Direct summation using CCSD(T) method. Calc. +from their tables HF298=42.3+/-2.0 kJ HF0=41.9 kJ {HF298=41.83+/-0.1 kJ +REF=ATcT C; HF298=38.8+/-3.3 kJ G4 REF=Marochkin & Dorofeeva Comp Theor Chem +991,(2012},182} Max Lst Sq Error Cp @ 1500 K 0.63%. +CHO T 5/03C 1.H 1.O 1. 0.G 200.000 6000.000 A 29.01804 1. +[CH]=O +""", +) + +entry( + index = 30, + label = "CH2", + molecule = +""" +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 = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.8328,0.000224446,4.68033e-06,-6.04743e-09,2.59009e-12,45920.8,1.40666], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.16229,0.00281798,-7.56235e-07,5.05446e-11,5.65236e-15,46099.1,4.77656], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""DHf(0K) = 141.76 [kcal/mol], taken from SJK v0.9.""", + longDesc = +u""" +DHf(0K) = 141.76 [kcal/mol], taken from SJK v0.9. +Q(T) from B3LYP/6-311++G(d,p) by CFG on 06Sep2013 +2465-56-7 +CH2 METHYLENE RAD TRIPLET This is for applications where triplet methylene is +not equilibrated with single methylene. Only HF0 is identical to the one given +for the equilibrium Singlet and Triplet. HF298 is o,oo5 kJ lower than given for +the equilibrium HF1000=1.1 kJ lower and HF3000 is 6.8 kJ lower than the +equilibrium STATWT=3 SIGMA=2 A0=73.811 B0=8.450 C0=7.184 NU=3031,963, +3190 T0=3500 SIGMA=2 HF298=391.2+/-1.6 HF0=390.7 +/-1.6 kJ REF=Ruscic et +al JPCRD 2003 IUPAC Task Group {HF298=391.46+/-0.13 REF=ATcT C} Max Lst Sq +Error Cp @ 6000 K 0.27% +CH2 TRIPLET RAD IU3/03C 1.H 2. 0. 0.G 200.000 6000.000 1000.000, 1 +3.14631886E+00 3.03671259E-03-9.96474439E-07 1.50483580E-10-8.57335515E-15 2 +4.60412605E+04 4.72341711E+00 3.71757846E+00 1.27391260E-03 2.17347251E-06 3 +-3.48858500E-09 1.65208866E-12 4.58723866E+04 1.75297945E+00 4.70504920E+04 4 +! E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +! http://burcat.technion.ac.il/dir/ +! mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +! Accessed April 2016. +Duplicate of species CH2(S) (i.e. same molecular structure according to RMG) +[CH2] +""", +) + +entry( + index = 31, + label = "HOCO", + molecule = +""" +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 = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.82191,0.00966218,-2.7856e-06,-4.12692e-09,2.61472e-12,-23546.5,11.4285], Tmin=(200,'K'), Tmax=(998.4,'K')), + NASAPolynomial(coeffs=[4.63989,0.00566363,-2.67855e-06,6.17049e-10,-5.60954e-14,-24052.7,1.90175], Tmin=(998.4,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""FAB/JAN05""", + longDesc = +u""" +FAB/JAN05 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016 +2564-86-5 +COOH HydroxyFormil Rad Equil HOCO SIGMA=1 STATWT=2 IAIBIC=35. NU=3316,1797, +1261,1088,620,615 REF=TSIV HF298=-183.971+/-0.533 kJ equil REF=ATcT C 2011; +{HF298=-181.32+/-2.3 kJ REF=ATcT A; HF298=-213.+/-13 KJ REF=Gurvich 91; +HF298=-185.7 kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 6000 K 0.39%. The +polynomials were adjusted by B. Ruscic. +COOH equilib A 5/14C 1.O 2.H 1. 0.G 200.000 6000.000 B 45.01744 1 +HOCO equilib A 5/14C 1.O 2.H 1. 0.G 200.000 6000.000 1000.00 1 +5.39206152E+00 4.11221455E-03-1.48194900E-06 2.39875460E-10-1.43903104E-14 2 +-2.36480760E+04-2.23529091E+00 2.92207919E+00 7.62453859E-03 3.29884437E-06 3 +-1.07135205E-08 5.11587057E-12-2.33512327E+04 1.12925886E+01-2.21265065E+04 4 +! E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +! http://burcat.technion.ac.il/dir/ +! mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +! Accessed April 2016 +H298 =-44.33 kcal/mol [FAB/JAN05] +S298 = 60.07 cal/mol/K [FAB/JAN05] +Cp [FAB/JAN05] (polyfit RAS/GLA08a). +O=[C]O +""", +) + +entry( + index = 32, + label = "CH3OO", + molecule = +""" +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 = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.93065,0.00868504,8.80315e-06,-1.39561e-08,5.0294e-12,227.483,12.8755], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.88425,0.0140068,-6.88364e-06,1.6379e-09,-1.53129e-13,-20.0433,11.8153], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical""", + longDesc = +u""" +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016 +2143-58-0 +CH3O2 METHYLPEROXIDE RAD (CH3OO) SIGMA=3 STATWT=2 IA= 1.6120 IB= 7.4226 +IC=8.4941 NU=3380,3167,3075,1511,1500,1462,1228,1169,1140,929,493,137.8 +HF298=2.854+/-2. kcal REF=Burcat G3B3 {HF298=12.055+/-0.9 kJ REF=ATcT C 2011; +HF298-9.0+/-5.1 kJ REF=Janoscheck IUPAC Sheets JPC 102,(1998) 1770.} MAX LST +SQ ERROR Cp @ 6000 K 0.50 % +CH3O2 Methyl Per T04/10C 1.H 3.O 2. 0.G 200.000 6000.000 B 47.03332 1 +5.55530486E+00 9.12236137E-03-3.23851661E-06 5.18713798E-10-3.08834151E-14 2 +-1.03569402E+03-3.99158547E+00 4.97169544E+00-5.29356557E-03 4.77334149E-05 3 +-5.77065617E-08 2.22219969E-11-1.29022161E+02 2.81501182E+00 1.43618036E+03 4 +H. Hashemi, et al., High-Pressure Oxidation of Methane, 2016 +Low T polynomial Tmin changed from 300.0 to 298.0 K when importing to RMG. +CO[O] +""", +) + +entry( + index = 33, + label = "HOCHO", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 O u0 p2 c0 {1,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.89836,-0.00355878,3.55205e-05,-4.385e-08,1.71078e-11,-46778.6,7.34954], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.61383,0.00644964,-2.29083e-06,3.6716e-10,-2.18737e-14,-45330.3,0.847884], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""FORMIC ACID A 5/14""", + longDesc = +u""" +FORMIC ACID A 5/14 +Marshall and Glarborg, Proc. Combust. Inst. 35 (2015) 153-160 +64-18-6 +CH2O2 METHANOIC (FORMIC) ACID HCOOH MONOMER STATWT=1 SIGMA=1 IA=1.0953 +IB=6.9125 IC=8.0078 BROT=24.96 ROSYM=1 V(1)=2011. V(2)=3123. V(3)=192. +NU=3570,2943,1770,1387,1229,1105,625,1033 NEL=100 HF298=-378.5+/-0.25 kJ for +equil. mix. REF=ATcT C {HF298=-378.6 kJ REF=CHAO & ZWOLINSKI JPCRD 7.(1978), +363 HF298=-363.9 kJ REF=Burcat G3B3 calc} Max Lst Sq Error Cp @6000 K 0.47% +The polynomials were adjusted by B Ruscic.. +O=CO +""", +) + +entry( + index = 34, + label = "CH3OOH", + molecule = +""" +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 = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.85837,0.0159701,-2.52104e-06,-5.736e-09,2.80535e-12,-16883,12.897], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.45931,0.0141051,-6.53177e-06,1.47663e-09,-1.32512e-13,-17430.1,4.03867], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""Marshall and Glarborg, Proc. Combust. Inst. 35 (2015) 153-160""", + longDesc = +u""" +Marshall and Glarborg, Proc. Combust. Inst. 35 (2015) 153-160 +Low T polynomial Tmin changed from 300.0 to 298.0 K when importing to RMG. +COO +""", +) + +entry( + index = 35, + label = "OCHO", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 O u1 p2 c0 {1,S} +3 O u0 p2 c0 {1,D} +4 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.6286,0.00812496,-1.41561e-06,-3.27952e-09,1.61554e-12,-16747.8,7.8317], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.41052,0.00750888,-4.2589e-06,1.12761e-09,-1.14144e-13,-17029.8,3.43148], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""1104""", + longDesc = +u""" +1104 +Fabian WMF Janoschek R J Mol Struct THEOCHEM 2005, 713, 227-234 +CL Rasmussen J Hansen P Marshall P Glarborg Int J Chem Kinet 40 (2008) 454-480 +fitted to litt data +Low T polynomial Tmin changed from 298.15 to 298.0 K when importing to RMG. +[O]C=O +""", +) + +entry( + index = 36, + label = "CH3CH2O", + molecule = +""" +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 = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.26906,0.00933563,2.96317e-05,-4.53411e-08,1.88796e-11,-2950.23,10.4201], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[6.55054,0.0132526,-4.74726e-06,7.64699e-10,-4.57008e-14,-4471.92,-9.61231], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""T06/11""", + longDesc = +u""" +T06/11 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016 +CH2CHOH BOZ06 C 2H 4O 1 0G 300.00 1500.00 1500. 1 !SIL/BOZ06 +-0.09611513E+01 0.39459205E-01-0.45157340E-04 0.26804884E-07-0.62063875E-11 2 !H298 =-30.000kcal/mol +-0.16213850E+05 0.26561595E+02-0.09611513E+01 0.39459205E-01-0.45157340E-04 3 !S298 = 61.73 cal/mol/K +0.26804884E-07-0.62063875E-11-0.16213850E+05 0.26561595E+02 4 ! +! G da Silva CH Kim J Bozzelli W J Phys Chem A 110 (2006) 7925-7934 +2154-50-9 +C2H5O ETHYL-OXIDE RAD (CH3CH2O) SIGMA=1 STATWT=2 IA=2.1281 IB=8.8117 +IC=9.9060 Ir=0.4303 ROSYM=3 V(3)=737.5 cm-1 NU=3015,3004,2937,2824, +2790,1468,1458,1378,1360,1321,1206,1064,1046,872,856,475,406 T0=355 IA=2.3996 +IB=8.1338 IC=9.4591 IR=0.4375 V(3)=1029.5 cm-1 ROSYM=3 NU=3040,3028,2951, +2866,2850,1514,1471,1445,1356,1268,1216,1107,934,912,874,577,369,(249 torrsion) +HF298=-11.47+/-0.5 kJ REF=ATcT C 2011 {HF298=-13.6+/-4.0 kJ HF0=-0.2+/-4.0 kJ +REF=DeTuri & Ervin JPC 103 (1999),6911 for HF298 and G3MP2B3 calculations for +the vibrations and moments of inertia. Ruscic et al JPCRD 34,(2005),573} MAX +LST SQ ERROR @ 6000 K 0.56 %. +C2H5O CH3CH2O* T06/11C 2.H 5.O 1. 0.G 200.000 6000.000 B 45.06050 1. +CC[O] +""", +) + +entry( + index = 37, + label = "CH2OOH", + molecule = +""" +multiplicity 2 +1 C u1 p0 c0 {2,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {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 = NASA( + polynomials = [ + NASAPolynomial(coeffs=[5.83127,-0.00351771,4.54551e-05,-5.66903e-08,2.21633e-11,6061.87,-0.579143], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[6.98746,0.00900484,-3.24367e-06,5.24325e-10,-3.13587e-14,5012.58,-10.2619], Tmin=(1000,'K'), Tmax=(2500,'K')), + ], + Tmin = (200,'K'), + Tmax = (2500,'K'), + ), + shortDesc = u"""H298 = 15.79 kcal/mol [JAN/ROS04]""", + longDesc = +u""" +H298 = 15.79 kcal/mol [JAN/ROS04] +S298 = 65.89 cal/mol/K [JAN/ROS04] +Cp(T) scaled Cp[CH3OO](T) to Cp298 = 14.89 cal/mol/K [JAN/ROS04]. +[CH2]OO +""", +) + +entry( + index = 38, + label = "CH3CHO", + molecule = +""" +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 = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.72946,-0.00319329,4.75349e-05,-5.74586e-08,2.19311e-11,-21572.9,4.10302], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.40411,0.0117231,-4.22631e-06,6.83725e-10,-4.09849e-14,-22593.1,-3.48079], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""L 8/88""", + longDesc = +u""" +L 8/88 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016 +75-07-0 +C2OH4 ACETALDEHYDE (CH3CHO) STATWT=1. SIGMA=1. IA=2.76748 IB=6.9781 +IC=9.03498 Ir=0.44 ROSYM=3 V(3)=412.03 cm-1 Nu=3005,2967,2917,2822,1743,1441, +1420,1400,1352,1113,919,867,763,509 HF298=-166.19 kJ REF=CHAO, HALL,MARSH & +WILHOIT JCPRD 15, (1986) p.1369 {HF298=-165.364+/-0.3 kJ REF=ATcT C; +HF298=-170.7+/-1.5 kJ REF=Wiberg & Croker JACS 113,(1991),3447} Max Lst +Sq Error Cp @ 6000 K 0.59%.. +CC=O +""", +) + +entry( + index = 39, + label = "CH3CH2OH", + molecule = +""" +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 = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.8587,-0.00374017,6.95554e-05,-8.86548e-08,3.51688e-11,-29996.1,4.80185], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[6.56244,0.0152042,-5.38968e-06,8.6225e-10,-5.12898e-14,-31525.6,-9.47302], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""L 8/88""", + longDesc = +u""" +L 8/88 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016 +16520-04-0 +C2H5O CH2-O-CH3 RAD SIGMA=1 STATWT=2. IA=1.7787 IB=7.8857 IC=9.0727 +IR(CH2)=0.30289 V(3)=700 cm-1 ROSYM=2 IR(CH3)=0.47197 V(3)=951 cm-1 +ROSYM=3 NU=3262,3155,3112,3079,3020,1530,1521,1515,1479,1301,1264,1183,1151, +976,678,431 HF298=0.98 kJ HF0=14.08 kJ REF=Janoshcek Rossi IJCK 36,(2004), +661 {HF298=-2 kcal REF=Benson; HF298=-2.8+/-1.2 kcal REF=MacMillen Golden 1982 +HF298=-1.2 kcal REF=NIST 94} MAX LST SQ ERROR Cp @ 6000 K 0.52 %. +C2H5O CH3-O-CH2 A10/04C 2.H 5.O 1. 0.G 200.000 6000.000 B 45.06050 1 +5.94067593E+00 1.29906358E-02-4.56921036E-06 7.26888932E-10-4.30599587E-14 2 +-2.58503562E+03-4.52841964E+00 4.53195381E+00 7.81884271E-03 1.94968539E-05 3 +-2.74538336E-08 1.06521135E-11-1.70629244E+03 5.06122980E+00 1.15460803E+02 4 + +CH3OCH2 7/20/98 THERMC 2H 5O 1 0G 300.000 5000.000 1376.000 21 +8.17137842E+00 1.10086181E-02-3.82352277E-06 5.99637202E-10-3.50317513E-14 2 +-3.41941605E+03-1.78650856E+01 2.91327415E+00 2.03364659E-02-9.59712342E-06 3 +2.07478525E-09-1.71343362E-13-1.18844240E+03 1.16066817E+01 4 +Dooley et al., Int. J. Chem. Kinet. 42 (2010) 527-549 : +Goldsmith et al., J. Phys. Chem. A 2012, 116, 3325-3346 +64-17-5 +C2H6O ETHANOL (C2H5OH) STATWT=1. SIGMA=3 ROSYM(CH3)=3. ROSYM(OH)=1 +This is an equilibrium mixture of one trans and two gauche isomers, therefore +sigma was set artificialy to 3. The two gauche isomers are equal. The trans +values are: IAIBIC=218.459 Brot(CH3)=6.4144 cm-1 V(3)CH3=1166. Brot(OH)=21.07 +cm-1 V(OH) (1)=57 (2)=8.025 (3)=395. NU=3659,2985,2939,2900,1460,1430,1395, +1320,1245,1055,1026,883,422,2887(2),1460,1270,1117,801 The cis values are: +IAIBIC=233.455E-117 Brot(CH3)=6.416 cm-1 Brot(OH)=20.94 cm-1 V(3) CH3=1331 +V(OH) as for trans NU=3675,2985,2939,2900,1460(2),1430,1395,1320,1245,1055,1026, +887,596,2887(2)1270,1070,801 HF298=-234.95 kJ REF=CHAO, HALL, MARSH & WILHOIT +JPCRD 15 (1986),1369. {HF298=-234.56+/-0.2 kJ REF=ATcT A}. +CCO +""", +) + +entry( + index = 40, + label = "CH2CHO", + molecule = +""" +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 C u0 p0 c0 {1,S} {5,D} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 O u0 p2 c0 {2,D} +6 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.66874,0.0096233,1.60617e-05,-2.87682e-08,1.2503e-11,219.438,12.5694], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.91637,0.0088465,-3.14955e-06,5.05413e-10,-3.01305e-14,-1047.8,-6.1065], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""Vinyl- T04/06""", + longDesc = +u""" +Vinyl- T04/06 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016 +6912-06-7 +C2H3O Vinyl oxy radical (CH2=CHO*) This radical is in resonance with the next +radical CH2=CHO*<==>*CH2-CH=O which is probably preferred, therefore both +radicals have the same polynomial SIGMA=1 STATWT=2 Ia=1.2527 Ib=7.3645 +Ic=8.6172 Nu=3284,3174,2965,1572,1495,1416,1168,985,976,751,505,459 +HF298=12.75 kJ HF0=20.189 kJ REF=Burcat G3B3 calc Max Lst Sq Error Cp @ +6000 K 0.49% +CH2=CHO* Vinyl- T04/06C 2.H 3.O 1. 0.G 200.000 6000.000 B 43.04462 1. +[CH2]C=O +""", +) + +entry( + index = 41, + label = "CH2CH2OH", + molecule = +""" +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 = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.20954,0.00912965,2.47462e-05,-3.92946e-08,1.66541e-11,-4915.11,8.30445], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[7.01349,0.0120204,-4.21992e-06,6.70676e-10,-3.97135e-14,-6161.62,-8.62052], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""T05/11""", + longDesc = +u""" +T05/11 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016 +4422-54-2 +C2H5O (CH2CH2OH) RADICAL SIGMA=1 STATWT=2 IA=2.1001 IB=8.6720 IC=10.0014 +REF=Chem3D Ir(CH2)=0.79 Ir(OH)=.1363 ROSYM(OH)=1 V(3)=70.3 cm-1 ROSYN(CH2)=2 +V(3)=1049 cm-1 REF= Burcat, Miller & Gardiner TAE Report 504 1983 NU=3705, +3093,2985,2855,2811,1501,1458,1409,1254,1223,1102,1042,951,853,433,376 +REF=Yamada, Bozzelli, Lay JPC A 103 (1999),7646 Vib=scaled x 0.9; HF298=-25.82 ++/-0.6 kJ REF=ATcT C 2011 {HF298=5.70+/-0.85 kcal REF=Bozzelli JCP 105,(2001), +9543 MAX LST SQ ERROR Cp @ 6000 K 0.48 %. +[CH2]CO +""", +) + +entry( + index = 42, + label = "CH3CHOH", + molecule = +""" +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 = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.22283,0.00512175,3.48387e-05,-4.91944e-08,2.01184e-11,-8356.22,8.01676], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[6.35842,0.0124356,-4.33097e-06,6.8453e-10,-4.03713e-14,-9530.19,-6.05106], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""T06/11""", + longDesc = +u""" +T06/11 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016 +2348-46-1 +C2H5O (CH3CHOH) RADICAL SIGMA =1 STATWT=2 IA=1.8971 IB=8.9667 +IC=10.2405 IR(CH3)=.47087 IR(OH)=.14477 ROSYM(CH3)=3 V(3)=1158. cm-1 +ROSYM(OH)=1 V(3)=70.3 cm-1 NU=3734,3203,3164,3027,2956,1519,1500,1459,1425, +1327,1213,1072,1037,923,612,407. REF=Janoschek & Rossi Int.J. Chem. Kinet 36 +(2004),661 HF298=-55.29+/-0.6 kJ REF=ATcT C 2011 {HF298=-54.03+/-4.0 kJ +REF=Janoschek & Rossi Int.J. Chem. Kinet 36 (2004),661; HF298=-13.34+/-.85 kcal +REF=Bozzelli et al JCP 105,(2001),9543; HF298=-5.0 KCAL REF= Benson.} Max Lst +Sq Error Cp @ 6000 K 0.48%. +C[CH]O +""", +) + +entry( + index = 43, + label = "CH2CHOH", + molecule = +""" +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 = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.28758,0.0197013,1.96383e-06,-1.9439e-08,1.02617e-11,-16537.3,14.1333], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[7.49818,0.0103957,-3.66891e-06,5.85206e-10,-3.47374e-14,-18164.3,-13.8388], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""T03/10""", + longDesc = +u""" +T03/10 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016 +557-75-5 +C2H4O Vinyl Alcohol IA=1.363243 IB=7.9930197 IC=9.3562625 NU=412,470.5,693.4, +922,926.3,1029,1054.3,1293,1315.3,1434.7,1645.4,2964.6,3022,3050,3461 +BROT=6.414 ROSYM=1 V(3)=1067. V(6)=-1.49 Ref= Ab-Initio Calc Karni,Oref & +Burcat TAE Report 643 1989. HF298=-29.8 kcal REF=Holm & Losing JACS 104 +(1982) 2648. {HF298=-28.85+/-2. kcal REF=Burcat G3B3} Max Lst Sq Error Cp @ +6000 K 0.45% +C2H4O vinyl alco T03/10C 2.H 4.O 1. 0.G 200.000 6000.000 B 44.05256 1. +C=CO +""", +) + +entry( + index = 44, + label = "CH3CO", + molecule = +""" +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 = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.03587,0.000877295,3.071e-05,-3.92476e-08,1.52969e-11,-2682.07,7.86177], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.31372,0.00917378,-3.32204e-06,5.39475e-10,-3.24524e-14,-3645.04,-1.67576], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""RADICAL IU2/03""", + longDesc = +u""" +RADICAL IU2/03 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016 +3170-69-2 +C2H3O Acetyl Radical CH3*CO SIGMA=1 STATWT=2 A=2.9436 B=0.334 C=0.3186 +BROT=10.51589 ROSYM=3 V(3)=92 1/cm NU=2904,2903,2826,1886,1405,1402,1325, +1025,925,817,454 REF=NIMLOS SODERQUIST & ELLISON JACS 111,(1989),7675 +HF298=-10.3+/-1.8 kJ REF=Niiaranen, Gutman & Krasnoperov J. Phys. Chem. 96 +(1992) 5881.; Ruscic et al JPCRD 2003 {HF298=-9.68+/-0.4 kJ REF=ATcT C 2011; +HF298=-13.3 kJ G4 REF=Marochkin & Dorofeeva Comp. Theor. Chem 991,(2012},182} +Max Lst Sq Error Cp @ 6000 K 0.62%. +C[C]=O +""", +) + +entry( + index = 45, + label = "CHCHOH", + molecule = +""" +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 = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.99181,0.0473233,-6.66059e-05,4.68997e-08,-1.30686e-11,15200.1,31.4259], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[8.78246,0.00524797,-1.71857e-06,2.59722e-10,-1.48227e-14,12883.6,-21.0851], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (298,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""Lopez et al., Experimental and Kinetic Modeling Study of C2H2 Oxidation at High Pressure, Int. J. Chem. Kin., 2016""", + longDesc = +u""" +Lopez et al., Experimental and Kinetic Modeling Study of C2H2 Oxidation at High Pressure, Int. J. Chem. Kin., 2016. +[CH]=CO +""", +) + +entry( + index = 46, + label = "CH2CO", + molecule = +""" +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 = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.13241,0.0181319,-1.74093e-05,9.35336e-09,-2.01725e-12,-7148.09,13.3808], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.75871,0.00635124,-2.25955e-06,3.62322e-10,-2.15856e-14,-8085.33,-4.9649], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""g 4/02""", + longDesc = +u""" +g 4/02 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016 +463-51-4 +C2H2O KETENE SIGMA=2 A0=.940922 B0=.343370 C0=.330736 NU=3070.4,2152.6, +1387.5,1116,3158.7,977.8,439,587.3,528.4 REF=Duncan et al J Mol Spec 125,(1987) +196 HF298=-48.57+/-0.14 kJ REF=ATcT A {HF298=-11.4+/-0.4 kcal REF= Vogt, +Williamson & Beauchamp JACS 100 (1978),3478; HF298=-49.576 kJ REF=B McBride +NASA TP-2002-211556} MAX Lst Sq ERROR Cp @ 6000 K 0.43%. +CH2CO,ketene g 4/02C 2.H 2.O 1. 0.G 200.000 6000.000 B 42.03668 1. +C=C=O +""", +) + +entry( + index = 47, + label = "HCCOH", + molecule = +""" +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 = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.05541,0.0252003,-3.80822e-05,3.09891e-08,-9.898e-12,9768.72,12.2272], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[6.3751,0.00549429,-1.88137e-06,2.93804e-10,-1.71772e-14,8932.78,-8.24498], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""Ethynol T12/09""", + longDesc = +u""" +Ethynol T12/09 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016 +32038-79-2 +C2H2O ETHYNOL HCC-OH SIGMA=1 IA=0.121318 IB=8.4583675 IC=8.5796856 +NU=346,383,523,600,1072,1232,2198,3339,3501 REF= M. JACOX JPCRD 19,(1990),1469 +HF298=22.3+/-4.37 KCAL REF=Allendorf & C. Melius BAC/MP4 Sandia Database 2002. +{HF298=92.73+/-1.33 kJ REF=ATcT C 2011; HF298=21.536+/-2 kcal REF=Burcat G3B3} +Max Lst Sq Error Cp @ 6000 K 0.31% +HCC-OH Ethynol T12/09C 2.H 2.O 1. 0.G 200.000 6000.000 B 42.03668 1. +C#CO +""", +) + +entry( + index = 48, + label = "CH2CHOOH", + molecule = +""" +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 = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.79821,0.0274377,-2.03468e-05,7.62127e-09,-1.12671e-12,-6315.53,9.11829], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.82519,0.0274167,-2.04456e-05,7.77399e-09,-1.18661e-12,-6325.27,8.96641], Tmin=(1000,'K'), Tmax=(2000,'K')), + ], + Tmin = (298,'K'), + Tmax = (2000,'K'), + ), + shortDesc = u"""0""", + longDesc = +u""" +0 +in Marshall and Glarborg, Proc. Combust. Inst. 35 (2015) 153-160 +CH3OCO 4/15/ 8 THERMC 2H 3O 2 0G 300.000 5000.000 1423.000 21 +1.02053021E+01 7.12269668E-03-2.57594255E-06 4.15104358E-10-2.47168227E-14 2 +-2.46870635E+04-2.86407262E+01 2.83313145E+00 1.53447505E-02 1.89583962E-06 3 +-7.70200413E-09 2.41564410E-12-2.13431832E+04 1.39524183E+01 4 +Dooley et al., Int. J. Chem. Kinet. 42 (2010) 527-549 +Goldsmith et al., J. Phys. Chem. A 2012, 116, 3325-3346 +Goldsmith et al., J. Phys. Chem. A 2012, 116, 3325-3346 +Dooley et al., Int. J. Chem. Kinet. 42 (2010) 527-549 ==> FROM NUIG +JIM/GLA08 +Low T polynomial Tmin changed from 300.0 to 298.0 K when importing to RMG. +C=COO +""", +) + +entry( + index = 49, + label = "HCCO", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,T} {4,S} +2 C u0 p0 c0 {1,T} {3,S} +3 O u1 p2 c0 {2,S} +4 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.87608,0.0221205,-3.58869e-05,3.05403e-08,-1.01281e-11,20163.4,13.6968], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.91479,0.00371409,-1.30137e-06,2.06473e-10,-1.21477e-14,19359.6,-5.50567], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""T 4/09""", + longDesc = +u""" +T 4/09 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016 +51095-15-9 +C2HO KETENYL RAD T0=0 SIGMA=1 STATWT=2 A0=34.99 B0=0.3640 C0=0.3602 +NU=3371,2099,1249,568,506,511 T0=643 STATWT=2 B0=0.3597 Nu=3485,2108,1302, +398(2),522(2) T0=33423.92 STATWT=4 SIGMA=1 B0=0.324 Nu=3485,2338,1037, +416(2),365(2) REF=Osborn, Mordaunt, Choi, Bise, Neumark, JCP 106,(1997),10087 +Molecular data for the ground states and nu1 and nu2 for the excited +states were taken from ab initio calculations of Szalay, Fogarasi, Nemes, Chem. +Phys. Lett. 263,(1996) 91. For the lowest non-linear level the CCSD(T)/PVTZ +basis set data were used except for the missing nu5 frequency which was taken +from EOMIP-CCSD/TZ2P (table 1). The Renner-Teller split yields a linear +conformation. For that conformation CCSD(T)/TZ2P data were used (table2). For the +excited state, nu1 and nu2 were taken from the EOM-IP/TZ2P data (table 3). +The remaining data for the excited state were taken from: Jacox JPCRD 27,(1998), +115-393. HF298=178.242+/-0.68 REF=ATcT A {HF298=177.97+/-0.59 kJ REF=ATcT C +2011; HF298=178.3+/-1.5 kJ REF=Szalay, Tajti & Stanton Mol Phys. 103,(2005), +xxx; HF298=42.4+/- 2.1 kcal REF=Oakes, Jones, Blerbaum & Ellison JPC 87, +(1983),4810} MAX LST SQ ERROR Cp @ 1300 K 0.31%. +C#C[O] +""", +) + +entry( + index = 50, + label = "CH2CHOO", + molecule = +""" +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 = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.41461,0.0297546,-2.58394e-05,1.12221e-08,-1.86781e-12,11371.2,19.0226], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[1.41603,0.0299337,-2.63852e-05,1.17707e-08,-2.05116e-12,11361.7,18.9695], Tmin=(1000,'K'), Tmax=(2000,'K')), + ], + Tmin = (298,'K'), + Tmax = (2000,'K'), + ), + shortDesc = u"""0""", + longDesc = +u""" +0 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016 +Low T polynomial Tmin changed from 300.0 to 298.0 K when importing to RMG. +C=CO[O] +""", +) + +entry( + index = 51, + label = "CH3CH2OO", + molecule = +""" +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 = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.50099,0.00687965,4.74144e-05,-6.92287e-08,2.87395e-11,-5395.48,7.9149], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[8.88872,0.0135833,-4.91117e-06,7.92343e-10,-4.73526e-14,-7441.07,-19.079], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""J Gimenez CL Rasmussen MU Alzueta P Marshall P Glarborg Proc. Combust. Inst. 32 (2009) 367-375""", + longDesc = +u""" +J Gimenez CL Rasmussen MU Alzueta P Marshall P Glarborg Proc. Combust. Inst. 32 (2009) 367-375 +107-31-3 +C2H4O2 MethylFormate HCOOCH3 SIGMA=1 STATWT=1 IA=4.1878 IB=12.2832 +IC=15.9404 Ir(CH3)=0.51926 ROSYM=3 V(3)=272. cm-1 Nu=3188,3154,3079,3071, +1832,1524,1514,1488,1417,12461197,1185,1037,947,760,348,300 HF298=-357.796+/- +0.6 kJ REF=ATcT C 2011 {HF298=-363.6+/-8. kJ; REF=Burcat G3B3 calc; +HF298=-362. kJ REF=Hine & Klueppel JACS 96,(1974),2924; HF298=-355.5 kJ +REF=Hall & Baldt JACS 93,(1971),140; HF298=-358.15+/-7. kJ REF=Allendorf-Melius, +Sandia Database BAC/MP4 2008; HF298=-371.5+/-15. kJ/mol REF=Catoire et al IJCK +39,(2007),481} Max Lst Sq Error Cp @ 6000 K 0.58 %. +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016 +CH3OCHO 4/15/ 8 THERMC 2H 4O 2 0G 300.000 5000.000 1452.000 21 +1.06569185E+01 9.38112723E-03-3.37677206E-06 5.42455596E-10-3.22295330E-14 2 +-4.84651758E+04-3.27579443E+01 2.43526200E+00 1.81948325E-02 1.91236590E-06 3 +-8.44248945E-09 2.61758910E-12-4.46514732E+04 1.49522265E+01 4 +! Dooley et al., Int. J. Chem. Kinet. 42 (2010) 527-549 +3170-61-4 +C2H5OO PEROXYETHYL RADICAL STATWT=2 IA=2.4505 IB=18.5705 IC=19.984 +Ir(CH3)=0.49487 ROSYM=3 V(3)=1144. cm-1 Ir(C2H5)=2.859 ROSYM=1 V(3)=1479. +cm-1 NU=2955,2936,2934,2901,2874,1493,1467,1454,1410,1371,1259,1152,1145,1129, +1006,860,786,491,300,231,91.9 REF=Melius MP4 A40 1988 HF298=-6.86 kcal +REF=Atkinson et. al, JPCRD 28 (1999),191 {HF298= -2.32 kcal REF=Melius 1988; +HF298=-4. kcal REF=NIST 1994 estimate} Max Lst sq Error Cp @ 200 & 6000 K 0.52% +C2H5O2 C2H5OO T10/10C 2.H 5.O 2. 0.G 200.000 6000.000 B 61.05990 1. +CCO[O] +""", +) + +entry( + index = 52, + label = "HOCH2CH2OO", + molecule = +""" +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 O u0 p2 c0 {1,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 {2,S} +8 H u0 p0 c0 {2,S} +9 O u1 p2 c0 {3,S} +10 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.556418,0.0412519,-3.10647e-05,1.2293e-08,-1.99691e-12,-22047.4,24.9983], Tmin=(298,'K'), Tmax=(800,'K')), + NASAPolynomial(coeffs=[0.556418,0.0412519,-3.10647e-05,1.2293e-08,-1.99691e-12,-22047.4,24.9983], Tmin=(800,'K'), Tmax=(2500,'K')), + ], + Tmin = (298,'K'), + Tmax = (2500,'K'), + ), + shortDesc = u"""Bozzelli 2015; PM""", + longDesc = +u""" +Bozzelli 2015; PM +40135-01-1 +H298 =-40.30 kcal/mol +S298 = 78.1 cal/mol/K +Low T polynomial Tmin changed from 300.0 to 298.0 K when importing to RMG. +[O]OCCO +""", +) + +entry( + index = 53, + label = "CH3CH2OOH", + molecule = +""" +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 = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.14672,0.00978668,4.91492e-05,-7.42532e-08,3.11169e-11,-21467.1,9.84025], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[9.58691,0.0148604,-5.29788e-06,8.47317e-10,-5.03436e-14,-23836.8,-22.8311], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""T02/10""", + longDesc = +u""" +T02/10 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016 +CH2CH2OOH CBS-Q//B3LYP C 2H 5O 2 0G 300.000 5000.000 1405.000 31 +1.02538840E+01 1.07067444E-02-3.57347410E-06 5.45355058E-10-3.12522454E-14 2 +1.31664933E+03-2.19734246E+01 3.26495428E+00 2.91609353E-02-2.29001252E-05 3 +9.93668113E-09-1.78518267E-12 3.56067276E+03 1.48547673E+01 4 +! W-C Ing CY Sheng JW Bozzelli Fuel Proc Tech 83 (2003) 111-145 +CH2CH2OOH H 5 C 2 O 2 G 298.0 6000.0 1000.0 1 +9.94719358E+00 1.14730988E-02-3.96870805E-06 6.23121554E-10-3.65488844E-14 2 +2.33352925E+03-2.17163906E+01 6.49571381E-01 4.51634030E-02-6.02115954E-05 3 +4.92121132E-08-1.67753354E-11 4.73413790E+03 2.49288138E+01 4 +! Goldsmith et al., J. Phys. Chem. A 2012, 116, 3325-3346 +Dooley et al., Int. J. Chem. Kinet. 42 (2010) 527-549 ==> FROM NUIG +3031-74-1 +C2H6O2 PEROXYETHANE C2H5O-OH SIGMA=1 STATWT=1 IA=21.607 IB=20.135 IC=2.7509 +IR(CH3)=0.49484 ROSYM=3 V(3)(CH3)=1143.7 cm-1 IR(C2H5)=2.859 ROSYM=1 +V(3)(C2H5)=1479.46 cm-1 IR(OH)=0.1428 ROSYM=1 V(3)(OH)=2427.3 cm-1 REF=Lay et +al JPC 100,(1996),8240 NU=3697,3141,3135,3068,3063,3021,1561,1532,1514,1441, +1407,1387,1286,1201,1171,1051,960,836,478,296 HF298=-38.738+/-2 kcal +REF=Burcat G3B3 {HF298=-41.5 Kcal REF=Lay et al JPC 100,(1996),8240} Max Lst +Sq Error Cp @ 200 & 6000 K 0.50%. +CCOO +""", +) + +entry( + index = 54, + label = "CH2CH2OOH", + molecule = +""" +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 = NASA( + polynomials = [ + NASAPolynomial(coeffs=[5.07456,0.013239,2.53759e-05,-4.3809e-08,1.89062e-11,3710.63,2.7229], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[9.4138,0.0133542,-4.68068e-06,7.43231e-10,-4.39824e-14,1984.6,-22.4517], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""T 4/15""", + longDesc = +u""" +T 4/15 +Janoschek R Rossi MJ Int J Chem Kinet 2004 36 661-686 +CL Rasmussen JG Jacobsen P Glarborg Int J Chem Kinet 40 (2008) 778-807 +126898-98-4 +C2H4OOH HydroperoxylEthyl Radical SIGMA=1 STATWT=2 IA=2.5032 IB=19.3176 +IC=20.7280 Nu=3699,3295,3187,3029,2972,1529,1477,1398,1380,1239,1160,1070,1004, +932,823,510,461,299,206,130,121 HF298=11.841+/-2. kcal REF=Burcat G3B3 +{HF298=12.2+/-0.9 kcal REF=Green et al JPC A 116,(2012),9033} Max Lst Sq Error +Cp @ 6000 K 0.44%. +!C2H4OOH hydroper T 4/15C 2.H 5.O 2. 0.G 200.000 6000.000 B 61.05990 1. +[CH2]COO +""", +) + +entry( + index = 55, + label = "CH3CHOOH", + molecule = +""" +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 O u0 p2 c0 {2,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 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[6.26854,0.000111351,6.15944e-05,-7.95035e-08,3.12333e-11,962.571,-0.180971], Tmin=(200,'K'), Tmax=(999.99,'K')), + NASAPolynomial(coeffs=[9.10837,0.0152964,-5.54864e-06,9.02286e-10,-5.4412e-14,-932.703,-20.3914], Tmin=(999.99,'K'), Tmax=(2500,'K')), + ], + Tmin = (200,'K'), + Tmax = (2500,'K'), + ), + shortDesc = u"""E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical""", + longDesc = +u""" +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016 + +H298 = 6.43 kcal/mol [JAN/ROS04] +S298 = 74.84 cal/mol/K [JAN/ROS04] +Cp(T) scaled Cp[CH3CH2OO](T) to Cp298 = 19.70 cal/mol/K [JAN/ROS04]. +C[CH]OO +""", +) + +entry( + index = 56, + label = "cC2H4O", + molecule = +""" +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 = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.75905,-0.00944122,8.03097e-05,-1.00808e-07,4.00399e-11,-7560.81,7.84975], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.48876,0.0120462,-4.33369e-06,7.00283e-10,-4.19491e-14,-9180.43,-7.07996], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""OXYRANE L 8/88""", + longDesc = +u""" +OXYRANE L 8/88 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016 +75-21-8 +C2H4O OXYRANE (ETHYLENE OXIDE) SIGMA=2 IA=3.2793 IB=3.8059 IC=5.9511 +NU=3006,1498,1271,1120,877,3063,1300,860,3006,1472,1151,892,3065,1142,822 +REF=SHIMANOUCHI HF298=-52.635 kJ FROM JANAF 1985. HF0=-40.082 kJ {HF298=-53.668 +kJ REF=Burcat G3B3 calc 1/2005; HF298=-52.681+/-1.32 REF=ATcT C 2011) Max Lst +Sq Error Cp @ 200 K ***1.17%*** @ 6000 K 0.59%.. +C1CO1 +""", +) + +entry( + index = 57, + label = "cC2H3O", + molecule = +""" +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 = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.58349,-0.00602276,6.32427e-05,-8.18541e-08,3.30445e-11,18568.1,9.59726], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.60158,0.00917614,-3.28029e-06,5.27904e-10,-3.15362e-14,17144.6,-5.47229], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""A 1/05""", + longDesc = +u""" +A 1/05 +Goldsmith et al., J. Phys. Chem. A 2012, 116, 3325-3346 +31586-84-2 +C2H3O OXIRANE (ETHYLENE OXIDE) RADICAL SIGMA=1 STATWT=2 IA=2.8160 IB=3.5503 +IC=5.6365 Nu=3204,3144,3114,1551,1366,1195,1133,1089,1049,949,817,793 +HF298=164.473 kJ HF0=172.90 kJ REF=Burcat G3B3 calc {HF298 = 139.83 KJ est of +THERM}. Max Lst Sq Error Cp @ 200 K *** 1.0% *** @ 6000 K 0.51%. +C2H3O Oxyrane Rad A 1/05C 2.H 3.O 1. 0.G 200.000 6000.000 B 43.04462 1. +[CH]1CO1 +""", +) + +entry( + index = 58, + label = "OCHCHO", + molecule = +""" +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 = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.68412,0.000478013,4.26391e-05,-5.79018e-08,2.31669e-11,-27198.5,4.51187], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[8.72507,0.00633097,-2.35575e-06,3.89783e-10,-2.37487e-14,-29102.4,-20.3904], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""Marshall and Glarborg, Proc. Combust. Inst. 35 (2015) 153-160""", + longDesc = +u""" +Marshall and Glarborg, Proc. Combust. Inst. 35 (2015) 153-160 +107-22-2 +C2H2O2 (CHO-CHO) Trans-Cis-GLYOXAL SIGMA=2 T0=0 (trans) STATWT=1 +IAIBIC=504.42 ROSYM=1 Brot1=4.213 Brot2=-1.117 Brot3=0.421 Brot4==0.126 +Brot5=0.040 Brot6=-0.015 ROSYM=1 V(1)=1588. V2=1140. V(3)=-59.0 V(4)-110.9 +V(5)=40. V(6)=0 NEL=150 REF=Dorofeeva JPCRD 30,(2001),475 NU=2843,1744, +1353,1066,551,801,1048,2835,1732,1312,339 REF= SCUSERIA & SCHAEFER JACS 111, +(1989),7761 +T0=1555. (Cis) SIGMA=2 STATWT=1 IAIBIC=710.17 (No internal rotation for the +cis exited state B. McBride and Zeleznik) Nu=2841,1746,1369,827,284.5,1050,750, +2810,1761,1360,825,10**10 (for the missing frequency or rotation!) +HF298=-212.082+/-0.8 kJ REF=Dorofeeva JPCRD 30,(2001),475 & ATcT A HF0=-213.38 +kJ {HF298=-212.0+/-0.79 KJ REF=Fletcher & Pilcher Trans Faraday Soc 66(1970), +794} HF298=-193.249+/-0.8 for Cis only REF=ATcT A Max Lst Sq Error Cp @ +1300 K 0.48% +!O(CH)2O Glyoxal g 3/02C 2.H 2.O 2. 0.G 200.000 6000.000 B 58.03608 1. +O=CC=O +""", +) + +entry( + index = 59, + label = "HOCH2O", + molecule = +""" +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 = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.97309,0.0426372,-5.84444e-05,4.12219e-08,-1.13585e-11,-21382.8,32.869], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.64142,0.0146739,-8.24143e-06,2.2479e-09,-2.38671e-13,-22230.4,7.15858], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""1311""", + longDesc = +u""" +1311 +Aranda, V., et al., Int. J. Chemical Kinet. 45.5 (2013): 283-294. +PM +Marshall and Glarborg, Proc. Combust. Inst. 35 (2015) 153-160. +[O]CO +""", +) + +entry( + index = 60, + label = "OCHCO", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,D} +3 O u1 p2 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 O u0 p2 c0 {2,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.39406,0.0143629,-8.84138e-06,1.60961e-09,3.20389e-13,-8684.14,10.592], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.94994,0.010163,-5.5772e-06,1.4572e-09,-1.47435e-13,-9096.51,2.57988], Tmin=(1000,'K'), Tmax=(2900,'K')), + ], + Tmin = (298,'K'), + Tmax = (2900,'K'), + ), + shortDesc = u"""0""", + longDesc = +u""" +0 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016 +115-10-6 +C2H6O DIMETHYL-ETHER SIGMA=2 IAIBIC=170.493 IR=0.4291 ROSYM=3 +V(3)=903.4 cal Nu=2999(2),2935,2920,2820(2),1485,1467,1463,1459,1449,1432,1250, +1179,1178,1148,1104,931,424 HF298=-183.935+/-0.46 kJ REF=ATcT A {HF298=-184.02 ++/-0.43 kJ REF=ATcT C 2011; HF298=-184.05 kJ REF=CHAO, HALL, MARSH & WILHOIT +JPCRD 15, (1986),1369} Max Lst Sq Error Cp @ 1300 K 0.64% +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016 +CH3OCH3 7/20/98 THERMC 2H 6O 1 0G 300.000 5000.000 1368.000 21 +8.27745836E+00 1.32135539E-02-4.53264362E-06 7.05316507E-10-4.09933283E-14 2 +-2.61982700E+04-2.15190894E+01 1.50763450E+00 2.39914228E-02-8.68910500E-06 3 +-9.66835762E-11 4.89319361E-13-2.32810894E+04 1.67317297E+01 4 +Dooley et al., Int. J. Chem. Kinet. 42 (2010) 527-549 +Low T polynomial Tmin changed from 350.0 to 298.0 K when importing to RMG. +[O]C=C=O +""", +) + +entry( + index = 61, + label = "CH3C(O)O", + molecule = +""" +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,D} +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} +7 O u0 p2 c0 {2,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.30016,0.0237699,-1.23328e-05,5.87355e-11,1.44737e-12,-24433.8,20.8502], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.15457,0.0168675,-8.75191e-06,2.18661e-09,-2.13394e-13,-25230.4,5.95053], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""1508""", + longDesc = +u""" +1508 +J Gimenez CL Rasmussen MU Alzueta P Marshall P Glarborg Proc. Combust. Inst. 32 (2009) 367-375 +W-C Ing CY Sheng JW Bozzelli Fuel Proc Tech 83 (2003) 111-145 +Bozzelli 2015; PM. +CC([O])=O +""", +) + +entry( + index = 62, + label = "C2", + molecule = +""" +multiplicity 3 +1 C u2 p0 c0 {2,D} +2 C u2 p0 c0 {1,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.69386,-0.00184767,5.23713e-06,-3.83965e-09,8.61136e-13,98382.2,2.23677], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.25289,0.0012319,-4.50354e-07,7.49357e-11,-4.57925e-15,98373.7,3.9586], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""singlet T05/09""", + longDesc = +u""" + +Note: This species should be in a singlet form (multiplicity = 1), but currently RMG won't accept it +(Same for the Klippenstein_Glarborg2016 kinetic library) + +singlet T05/09 +H. Hashemi, et al., High-Pressure Oxidation of Methane, 2016 +Dooley, et al., Int. J. Chem. Kinet. 42 (2010) 527-549. +12070-15-4 +C2 singlet T0=0 SIGMA=2 STATWT=1 Be=1.7930 We=1854.71 WeXe=13.34 +WeYe=-0.17 ALPHAE=0.0421 De=6.92E-6 REF=Hubert & Herzberg Webbook 2009 and +Gurvich 91 HF298=826.8+/-8. kJ REF=Karton & Martin Mol Phys 107,(2009),977 +{HF298=828.374+/-0.3 kJ REF=ATcT C 2011; HF298=830.457+/-10 kJ +REF=Gurvich 91; HF298=815.9 kJ REF=Van-Orden Saykally Chem. Rev 98,(1998),2313} +Max Lst Sq Error Cp @ 1300 K 0.32%.. +[C]=[C] +""", +) + +entry( + index = 63, + label = "CH3C(O)OO", + molecule = +""" +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 = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.12838,0.0294919,-2.00221e-05,5.32494e-09,3.03452e-14,-21203.4,18.0452], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.76604,0.0188598,-9.95181e-06,2.52994e-09,-2.50541e-13,-22126.8,-0.48408], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""1508""", + longDesc = +u""" +1508 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016 +Wijaya, Sumathi, Green, J. Phys. Chem. A 107 (2003) 4908-4920 +Dooley et al., Int. J. Chem. Kinet. 42 (2010) 527-549 +Wijaya, Sumathi, Green, J. Phys. Chem. A 107 (2003) 4908-4920 +Dooley et al., Int. J. Chem. Kinet. 42 (2010) 527-549 +INGBOZ03 HC*OCOO. +INGBOZ03 C.*OCOOH +Dooley et al., Int. J. Chem. Kinet. 42 (2010) 527-549 ==> FROM NUIG +Dooley et al., Int. J. Chem. Kinet. 42 (2010) 527-549 ==> FROM NUIG +Wijaya, Sumathi, Green, J. Phys. Chem. A 107 (2003) 4908-4920 +Dooley et al., Int. J. Chem. Kinet. 42 (2010) 527-549. +CC(=O)O[O] +""", +) + +entry( + index = 64, + label = "CH3C(O)OOH", + molecule = +""" +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {8,D} +3 O u0 p2 c0 {2,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 {1,S} +8 O u0 p2 c0 {2,D} +9 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.43748,0.0339384,-2.25467e-05,5.77205e-09,1.28452e-13,-44070.1,19.8194], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.64132,0.0217231,-1.11238e-05,2.75682e-09,-2.67754e-13,-45140.9,-1.61172], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""1508""", + longDesc = +u""" +1508 +Bozzelli 2015; PM. +CC(=O)OO +""", +) + +entry( + index = 65, + label = "C2O", + molecule = +""" +multiplicity 3 +1 C u0 p0 c0 {2,T} {3,S} +2 C u1 p0 c0 {1,T} +3 O u1 p2 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.86278,0.0119701,-1.80851e-05,1.52778e-08,-5.20063e-12,44312.6,8.89759], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.42468,0.00185394,-5.17933e-07,6.77646e-11,-3.53315e-15,43716.1,-3.69608], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""T 8/11""", + longDesc = +u""" +T 8/11 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016 +12071-23-7 +C2O SIGMA=1 STATWT=3 B0=0.385 NU=1971,379.53(2),1063 +T0=5310. SIGMA=1 STATWT=2 B0=0.385 NU=1950,379.53(2),1063 +T0=8190. SIGMA=1 STATWT=1 B0=0.385 NU=2010,379.53(2),1063 +T0=11651. SIGMA=1 STATWT=6 B0=0.407 Nu=2046,594.75(2),1284 REF=Jacox 98 +HF298=378.86+/-1.2 kJ REF=ATcT C 2011 {HF298=291.04+/-12 kJ HF0=287.0 kJ +REF=Gurvich 91; HF298=286.6 kJ REF=JANAF; both values were declared erroneous by +Newmark JCP 108,(1998),4070 and Williams & Fleming Proc. Comb. Inst 31,(2007), +1109} Max Lst Sq Error Cp @ 1200 K 0.23%.. +[C]#C[O] +""", +) + +entry( + index = 66, + label = "HCOH", + molecule = +""" +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 = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.65733,-0.00953742,4.04679e-05,-4.45318e-08,1.64762e-11,13861.5,1.97861], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.65237,0.00555807,-1.97617e-06,3.16823e-10,-1.88748e-14,13553.6,4.22141], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""CH**-OH cis T 9/09""", + longDesc = +u""" +CH**-OH cis T 9/09 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016 +from Xiong et al., Combust. Flame 161 (2014) 885-897 +3-HCOH C 1H 2O 1 0G 298.150 6000.000 1000.00 1 +0.62184153E+01 0.18701090E-02-0.17117529E-06-0.44242689E-10 0.63999362E-14 2 +0.23486822E+05-0.97996712E+01 0.36513441E+01 0.46834047E-02 0.11223500E-05 3 +-0.80289814E-09-0.77469460E-12 0.24561953E+05 0.49211311E+01 4 +1-HCOH C 1H 2O 1 0G 298.150 6000.000 1000.00 1 +0.57648468E+01 0.21295433E-02-0.19747641E-06-0.51074096E-10 0.74327861E-14 2 +0.10621689E+05-0.77241540E+01 0.32130404E+01 0.32250737E-02 0.24648079E-05 3 +0.15449875E-08-0.27946393E-11 0.11899702E+05 0.76449280E+01 4 +19710-56-6 +CHOH trans Hydroxymethylene trans SIGMA=1 STATWT=1 IA=0.2970 IB=2.3197 +IC=2.6167 Nu=3634,2827,1536,1330,1224,1099 REF=Burcat G3B3 HF298=108.16+/-.43 +kJ REF=Ruscic ATcT D 2013 {HF298=106.47+/-8 kJ REF=Burcat G3B3} Max Lst Sq +Error Cp @ 6000 K 0.45%. +CHOH trans Hydr T12/14C 1.H 2.O 1. 0.G 200.000 6000.000 B 30.02598 1 +3.63500546E+00 5.45479239E-03-1.91285077E-06 3.03882849E-10-1.79904440E-14 2 +5.28968001E+04 4.34543184E+00 4.72862471E+00-1.02082828E-02 4.21639528E-05 3 +-4.64774522E-08 1.72559970E-11 5.31829869E+04 1.69093263E+00 5.44279146E+04 4 + +19710-56-6 +CH2O cis Hydroxymethylene CH**OH cis SIGMA=1 STATWT=1 IA=0.3036 IB=2.3235 +IC=2.6260 Nu=3410,2727,1492,1346,1284.5,1019 HF298=30.0139+/-2 kcal +REF=Burcat G3B3 {HF298(trans)=108.19+/-0.42 kJ HF298(cis)=126.66+/-0.42 kJ +REF=ATcT C 2011} Max Lst Sq Error Cp @ 6000 K 0.49%.. +[CH]O +""", +) + +entry( + index = 67, + label = "CHCHO", + molecule = +""" +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 = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.06864,0.0187233,-1.21319e-05,-3.33727e-10,2.32882e-12,29739.4,14.7866], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.96288,0.00799899,-4.30606e-06,1.11076e-09,-1.11415e-13,28725.6,-5.17392], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical""", + longDesc = +u""" +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016. +[CH]=C[O] +""", +) + +entry( + index = 68, + label = "H2CC", + molecule = +""" +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 = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.28155,0.00697643,-2.38528e-06,-1.21078e-09,9.82042e-13,48319.2,5.92036], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.27807,0.00475623,-1.63007e-06,2.54623e-10,-1.4886e-14,48014,0.639979], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""Vinylidene T 7/11""", + longDesc = +u""" +Vinylidene T 7/11 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016 +H2CC H 2 C 2 O 0 G 298.0 6000.0 1000.0 1 +4.64241230E+00 4.45101029E-03-1.51900528E-06 2.36126946E-10-1.37457668E-14 2 +4.83798914E+04-5.81740342E-01 2.62922318E+00 1.33909598E-02-1.98275249E-05 3 +1.80813401E-08-6.47719980E-12 4.88573332E+04 9.20664687E+00 4 +! Goldsmith et al., J. Phys. Chem. A 2012, 116, 3325-3346 +2143-69-3 +CH2C VINYLIDENE RADICAL SIGMA=2 STATWT=1 IA=0.29432 IB=2.17453 IC=2.46885 +NU=3344,3239,1710,1288,787,444 REF=OSAMURA, SCHAFER, GRAY & MILER J.A.C.S. 103 +(1981) 1904. HF298=412.272+/-0.61 kJ REF=ATcT C 2011 {HF0=414.489 kJ +REF=Chen, Jonas,Kinsey & Field J Chem Phys 91,(1989),3976; HF298=413.36+/-1.8 +kJ REF=ATcT A} Max Lst Sq Error Cp @ 6000 K 0.35%.. +[C]=C +""", +) + From c9f5520bed11baf70c85e84d35509e0c2114bab0 Mon Sep 17 00:00:00 2001 From: alongd Date: Mon, 21 Aug 2017 14:04:21 -0400 Subject: [PATCH 31/33] FFCM AdjList correction: CH2OCH2 CH2OCH2 is a singlet cyclic species --- input/thermo/libraries/FFCM1(-).py | 15 +++++++-------- 1 file changed, 7 insertions(+), 8 deletions(-) diff --git a/input/thermo/libraries/FFCM1(-).py b/input/thermo/libraries/FFCM1(-).py index 77b255a925..6bcef69f4a 100644 --- a/input/thermo/libraries/FFCM1(-).py +++ b/input/thermo/libraries/FFCM1(-).py @@ -1335,14 +1335,13 @@ label = "CH2OCH2", molecule = """ -multiplicity 3 -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 O u0 p2 c0 {1,S} {5,S} -5 C u1 p0 c0 {4,S} {6,S} {7,S} -6 H u0 p0 c0 {5,S} -7 H u0 p0 c0 {5,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 = NASA( polynomials = [ From 8b97642d5d26b212c5e4728f2d230856f955551d Mon Sep 17 00:00:00 2001 From: Max Liu Date: Mon, 4 Sep 2017 12:16:24 -0400 Subject: [PATCH 32/33] Revert forbidden groups for molecules with two carbenes This reverts commit 2e18d62346778526ba25ca3ae10543ac926fc581. The additional forbidden groups were found to increase the time for forbidden structure checking by an order of magnitude. Instead, the carbenes will now be limited via species constraints. --- input/forbiddenStructures.py | 324 ----------------------------------- 1 file changed, 324 deletions(-) diff --git a/input/forbiddenStructures.py b/input/forbiddenStructures.py index 5b53222788..9e9085555a 100644 --- a/input/forbiddenStructures.py +++ b/input/forbiddenStructures.py @@ -443,327 +443,3 @@ """, ) -entry( - label = "Double_Carbene_neighbor", - group = -""" -1 C u0 p1 {2,[S,D,T,B]} -2 C u0 p1 {1,[S,D,T,B]} -""", - shortDesc = u"""""", - longDesc = -u""" -Forbid two singlet carbene groups in the same molecule from being direct neighbors -""", -) - -entry( - label = "Double_Carbene_sep_1", - group = -""" -1 C u0 p1 {3,[S,D,T,B]} -2 C u0 p1 {3,[S,D,T,B]} -3 R!H ux {1,[S,D,T,B]} {2,[S,D,T,B]} -""", - shortDesc = u"""""", - longDesc = -u""" -Forbid two singlet carbene groups in the same molecule from being separated by one atom -""", -) - -entry( - label = "Double_Carbene_sep_2", - group = -""" -1 C u0 p1 {3,[S,D,T,B]} -2 C u0 p1 {4,[S,D,T,B]} -3 R!H ux {1,[S,D,T,B]} {4,[S,D,T,B]} -4 R!H ux {3,[S,D,T,B]} {2,[S,D,T,B]} -""", - shortDesc = u"""""", - longDesc = -u""" -Forbid two singlet carbene groups in the same molecule from being separated by 2 atoms -""", -) - -entry( - label = "Double_Carbene_sep_3", - group = -""" -1 C u0 p1 {3,[S,D,T,B]} -2 C u0 p1 {5,[S,D,T,B]} -3 R!H ux {1,[S,D,T,B]} {4,[S,D,T,B]} -4 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} -5 R!H ux {4,[S,D,T,B]} {2,[S,D,T,B]} -""", - shortDesc = u"""""", - longDesc = -u""" -Forbid two singlet carbene groups in the same molecule from being separated by 3 atoms -""", -) - -entry( - label = "Double_Carbene_sep_4", - group = -""" -1 C u0 p1 {3,[S,D,T,B]} -2 C u0 p1 {6,[S,D,T,B]} -3 R!H ux {1,[S,D,T,B]} {4,[S,D,T,B]} -4 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} -5 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} -6 R!H ux {5,[S,D,T,B]} {2,[S,D,T,B]} -""", - shortDesc = u"""""", - longDesc = -u""" -Forbid two singlet carbene groups in the same molecule from being separated by 4 atoms -""", -) - -entry( - label = "Double_Carbene_sep_5", - group = -""" -1 C u0 p1 {3,[S,D,T,B]} -2 C u0 p1 {7,[S,D,T,B]} -3 R!H ux {1,[S,D,T,B]} {4,[S,D,T,B]} -4 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} -5 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} -6 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} -7 R!H ux {6,[S,D,T,B]} {2,[S,D,T,B]} -""", - shortDesc = u"""""", - longDesc = -u""" -Forbid two singlet carbene groups in the same molecule from being separated by 5 atoms -""", -) - -entry( - label = "Double_Carbene_sep_6", - group = -""" -1 C u0 p1 {3,[S,D,T,B]} -2 C u0 p1 {8,[S,D,T,B]} -3 R!H ux {1,[S,D,T,B]} {4,[S,D,T,B]} -4 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} -5 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} -6 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} -7 R!H ux {6,[S,D,T,B]} {8,[S,D,T,B]} -8 R!H ux {7,[S,D,T,B]} {2,[S,D,T,B]} -""", - shortDesc = u"""""", - longDesc = -u""" -Forbid two singlet carbene groups in the same molecule from being separated by 6 atoms -""", -) - -entry( - label = "Double_Carbene_sep_7", - group = -""" -1 C u0 p1 {3,[S,D,T,B]} -2 C u0 p1 {9,[S,D,T,B]} -3 R!H ux {1,[S,D,T,B]} {4,[S,D,T,B]} -4 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} -5 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} -6 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} -7 R!H ux {6,[S,D,T,B]} {8,[S,D,T,B]} -8 R!H ux {7,[S,D,T,B]} {9,[S,D,T,B]} -9 R!H ux {8,[S,D,T,B]} {2,[S,D,T,B]} -""", - shortDesc = u"""""", - longDesc = -u""" -Forbid two singlet carbene groups in the same molecule from being separated by 7 atoms -""", -) - -entry( - label = "Double_Carbene_sep_8", - group = -""" -1 C u0 p1 {3,[S,D,T,B]} -2 C u0 p1 {10,[S,D,T,B]} -3 R!H ux {1,[S,D,T,B]} {4,[S,D,T,B]} -4 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} -5 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} -6 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} -7 R!H ux {6,[S,D,T,B]} {8,[S,D,T,B]} -8 R!H ux {7,[S,D,T,B]} {9,[S,D,T,B]} -9 R!H ux {8,[S,D,T,B]} {10,[S,D,T,B]} -10 R!H ux {9,[S,D,T,B]} {2,[S,D,T,B]} -""", - shortDesc = u"""""", - longDesc = -u""" -Forbid two singlet carbene groups in the same molecule from being separated by 8 atoms -""", -) - -entry( - label = "Carbene_Radical_neighbor", - group = -""" -1 C u0 p1 {2,[S,D,T,B]} -2 R!H u1 {1,[S,D,T,B]} -""", - shortDesc = u"""""", - longDesc = -u""" -Forbid a singlet carbene and a radical group in the same molecule from being direct neighbors -""", -) - -entry( - label = "Carbene_Radical_sep_1", - group = -""" -1 C u0 p1 {3,[S,D,T,B]} -2 R!H u1 {3,[S,D,T,B]} -3 R!H ux {1,[S,D,T,B]} {2,[S,D,T,B]} -""", - shortDesc = u"""""", - longDesc = -u""" -Forbid a singlet carbene and a radical group in the same molecule from being separated by one atom -""", -) - -entry( - label = "Carbene_Radical_sep_2", - group = -""" -1 C u0 p1 {3,[S,D,T,B]} -2 R!H u1 {4,[S,D,T,B]} -3 R!H ux {1,[S,D,T,B]} {4,[S,D,T,B]} -4 R!H ux {3,[S,D,T,B]} {2,[S,D,T,B]} -""", - shortDesc = u"""""", - longDesc = -u""" -Forbid a singlet carbene and a radical group in the same molecule from being separated by 2 atoms -""", -) - -entry( - label = "Carbene_Radical_sep_3", - group = -""" -1 C u0 p1 {3,[S,D,T,B]} -2 R!H u1 {5,[S,D,T,B]} -3 R!H ux {1,[S,D,T,B]} {4,[S,D,T,B]} -4 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} -5 R!H ux {4,[S,D,T,B]} {2,[S,D,T,B]} -""", - shortDesc = u"""""", - longDesc = -u""" -Forbid a singlet carbene and a radical group in the same molecule from being separated by 3 atoms -""", -) - -entry( - label = "Carbene_Radical_sep_4", - group = -""" -1 C u0 p1 {3,[S,D,T,B]} -2 R!H u1 {6,[S,D,T,B]} -3 R!H ux {1,[S,D,T,B]} {4,[S,D,T,B]} -4 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} -5 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} -6 R!H ux {5,[S,D,T,B]} {2,[S,D,T,B]} -""", - shortDesc = u"""""", - longDesc = -u""" -Forbid a singlet carbene and a radical group in the same molecule from being separated by 4 atoms -""", -) - -entry( - label = "Carbene_Radical_sep_5", - group = -""" -1 C u0 p1 {3,[S,D,T,B]} -2 R!H u1 {7,[S,D,T,B]} -3 R!H ux {1,[S,D,T,B]} {4,[S,D,T,B]} -4 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} -5 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} -6 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} -7 R!H ux {6,[S,D,T,B]} {2,[S,D,T,B]} -""", - shortDesc = u"""""", - longDesc = -u""" -Forbid a singlet carbene and a radical group in the same molecule from being separated by 5 atoms -""", -) - -entry( - label = "Carbene_Radical_sep_6", - group = -""" -1 C u0 p1 {3,[S,D,T,B]} -2 R!H u1 {8,[S,D,T,B]} -3 R!H ux {1,[S,D,T,B]} {4,[S,D,T,B]} -4 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} -5 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} -6 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} -7 R!H ux {6,[S,D,T,B]} {8,[S,D,T,B]} -8 R!H ux {7,[S,D,T,B]} {2,[S,D,T,B]} -""", - shortDesc = u"""""", - longDesc = -u""" -Forbid a singlet carbene and a radical group in the same molecule from being separated by 6 atoms -""", -) - -entry( - label = "Carbene_Radical_sep_7", - group = -""" -1 C u0 p1 {3,[S,D,T,B]} -2 R!H u1 {9,[S,D,T,B]} -3 R!H ux {1,[S,D,T,B]} {4,[S,D,T,B]} -4 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} -5 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} -6 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} -7 R!H ux {6,[S,D,T,B]} {8,[S,D,T,B]} -8 R!H ux {7,[S,D,T,B]} {9,[S,D,T,B]} -9 R!H ux {8,[S,D,T,B]} {2,[S,D,T,B]} -""", - shortDesc = u"""""", - longDesc = -u""" -Forbid a singlet carbene and a radical group in the same molecule from being separated by 7 atoms -""", -) - -entry( - label = "Carbene_Radical_sep_8", - group = -""" -1 C u0 p1 {3,[S,D,T,B]} -2 R!H u1 {10,[S,D,T,B]} -3 R!H ux {1,[S,D,T,B]} {4,[S,D,T,B]} -4 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} -5 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} -6 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} -7 R!H ux {6,[S,D,T,B]} {8,[S,D,T,B]} -8 R!H ux {7,[S,D,T,B]} {9,[S,D,T,B]} -9 R!H ux {8,[S,D,T,B]} {10,[S,D,T,B]} -10 R!H ux {9,[S,D,T,B]} {2,[S,D,T,B]} -""", - shortDesc = u"""""", - longDesc = -u""" -Forbid a singlet carbene and a radical group in the same molecule from being separated by 8 atoms -""", -) - From b666fb446782a35d7e40124d5d7a7effe065f2c2 Mon Sep 17 00:00:00 2001 From: Max Liu Date: Wed, 2 May 2018 00:31:32 -0400 Subject: [PATCH 33/33] Update RMG-database version number to 2.1.4 --- meta.yaml | 2 +- setup.py | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/meta.yaml b/meta.yaml index 6f30c2325b..d12797b9e8 100644 --- a/meta.yaml +++ b/meta.yaml @@ -1,7 +1,7 @@ # For conda build package: name: rmgdatabase - version: "2.1.3" + version: "2.1.4" source: path: . diff --git a/setup.py b/setup.py index 617b399e6e..c24bfdb639 100644 --- a/setup.py +++ b/setup.py @@ -44,7 +44,7 @@ # Initiate the build and/or installation setup(name='RMG-database', - version='2.1.3', + version='2.1.4', description='Reaction Mechanism Generator Database', author='William H. Green and the RMG Team', author_email='rmg_dev@mit.edu',