!NC12H26_Hybrid mechanism thermo 2019-10-17 ! author contact: Simon Lapointe !LLNL-MI-794264 ! THERMO 300.0000 1000.00 5000.0000 ! Refitting species N2: ! max difference Cp/R = 4.5555e-03 at T = 200.0000 K ! max difference H/RT = 8.2895e-04 at T = 200.0000 K ! max difference S/R = 7.3491e-04 at T = 200.0000 K ! T_match = 1000.000000 jump ! Delta(Cp/R, H/RT, S/R) = ( 8.882e-16, 0.000e+00, 0.000e+00) N2 G 8/02N 2 0 0 0G 200.0000 6000.0000 1000.00 1 2.95257637e+00 1.39690040e-03-4.92631603e-07 7.86010195e-11-4.60755204e-15 2 -9.24423063e+02 5.87156477e+00 3.58256851e+00-5.58781407e-04 7.83391479e-07 3 8.73631719e-10-7.49971666e-13-1.05160018e+03 2.75873431e+00 4 ! Refitting species H2: ! max difference Cp/R = 3.0330e-02 at T = 200.0000 K ! max difference H/RT = 5.5191e-03 at T = 200.0000 K ! max difference S/R = 4.8930e-03 at T = 200.0000 K ! T_match = 1000.000000 jump ! Delta(Cp/R, H/RT, S/R) = ( 2.220e-15, 0.000e+00, 0.000e+00) H2 TPIS78H 2 0 0 0G 200.0000 6000.0000 1000.00 1 2.93286575e+00 8.26608026e-04-1.46402364e-07 1.54100414e-11-6.88804800e-16 2 -8.16223900e+02-1.02647801e+00 2.68763434e+00 5.08352924e-03-1.09134795e-05 3 9.75972638e-09-2.98961778e-12-9.48720664e+02-7.06735279e-01 4 ! Refitting species H: ! max difference Cp/R = 1.7764e-15 at T = 200.0000 K ! max difference H/RT = 2.8422e-14 at T = 200.0000 K ! max difference S/R = 3.5527e-15 at T = 664.2321 K ! T_match = 1000.000000 jump ! Delta(Cp/R, H/RT, S/R) = ( 4.441e-16, 0.000e+00, 0.000e+00) H L 6/94H 1 0 0 0G 200.0000 6000.0000 1000.00 1 2.50000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 2 2.54736600e+04-4.46682850e-01 2.50000000e+00-1.21434192e-16 3.14642268e-19 3 -3.30872200e-22 1.21191563e-25 2.54736600e+04-4.46682850e-01 4 ! Refitting species O2: ! max difference Cp/R = 1.0265e-02 at T = 200.0000 K ! max difference H/RT = 1.8678e-03 at T = 200.0000 K ! max difference S/R = 1.6560e-03 at T = 200.0000 K ! T_match = 1000.000000 jump ! Delta(Cp/R, H/RT, S/R) = ( 8.882e-16, 4.441e-16, 0.000e+00) O2 RUS 89O 2 0 0 0G 200.0000 6000.0000 1000.00 1 3.66096065e+00 6.56365811e-04-1.41149627e-07 2.05797935e-11-1.29913436e-15 2 -1.21490829e+03 3.41609021e+00 3.66627111e+00-2.01629566e-03 6.94873168e-06 3 -6.16244023e-09 1.75919060e-12-1.05352472e+03 4.12801194e+00 4 ! Refitting species O: ! max difference Cp/R = 4.9696e-03 at T = 200.0000 K ! max difference H/RT = 9.0429e-04 at T = 200.0000 K ! max difference S/R = 8.0172e-04 at T = 200.0000 K ! T_match = 1000.000000 jump ! Delta(Cp/R, H/RT, S/R) = (-4.441e-16, 3.553e-15,-3.553e-15) O L 1/90O 1 0 0 0G 200.0000 6000.0000 1000.00 1 2.54363697e+00-2.73162486e-05-4.19029520e-09 4.95481845e-12-4.79553694e-16 2 2.92265295e+04 4.92264671e+00 3.11201699e+00-2.80464778e-03 5.23974549e-06 3 -4.42444222e-09 1.39393321e-12 2.91273034e+04 2.27964278e+00 4 ! Refitting species H2O: ! max difference Cp/R = 3.2870e-03 at T = 200.0000 K ! max difference H/RT = 5.9812e-04 at T = 200.0000 K ! max difference S/R = 5.3027e-04 at T = 200.0000 K ! T_match = 1000.000000 jump ! Delta(Cp/R, H/RT, S/R) = ( 0.000e+00, 0.000e+00, 0.000e+00) H2O L 5/89H 2 O 1 0 0G 200.0000 6000.0000 1000.00 1 2.67703890e+00 2.97318160e-03-7.73768890e-07 9.44335140e-11-4.26899910e-15 2 -2.98862362e+04 6.88231731e+00 4.23584018e+00-2.35035878e-03 7.44852451e-06 3 -6.61473728e-09 2.24734749e-12-3.02970623e+04-9.99620648e-01 4 ! Refitting species OH: ! max difference Cp/R = 5.9918e-04 at T = 200.0000 K ! max difference H/RT = 1.0903e-04 at T = 200.0000 K ! max difference S/R = 9.6662e-05 at T = 200.0000 K ! T_match = 1000.000000 jump ! Delta(Cp/R, H/RT, S/R) = (-4.441e-16, 0.000e+00, 0.000e+00) OH IU3/03O 1 H 1 0 0G 200.0000 6000.0000 1000.00 1 2.83853033e+00 1.10741289e-03-2.94000209e-07 4.20698729e-11-2.42289890e-15 2 3.69787047e+03 5.84498899e+00 3.98520224e+00-2.34383614e-03 4.44744427e-06 3 -3.67375964e-09 1.27653925e-12 3.36950653e+03-7.65438871e-02 4 ! Refitting species H2O2: ! max difference Cp/R = 3.9197e-02 at T = 200.0000 K ! max difference H/RT = 7.1325e-03 at T = 200.0000 K ! max difference S/R = 6.3234e-03 at T = 200.0000 K ! T_match = 1000.000000 jump ! Delta(Cp/R, H/RT, S/R) = ( 0.000e+00, 0.000e+00, 0.000e+00) H2O2 T 8/03H 2O 2 0 0G 200.0000 6000.0000 1000.00 1 4.57977305e+00 4.05326003e-03-1.29844730e-06 1.98211400e-10-1.13968792e-14 2 -1.80030958e+04 6.67748430e-01 3.87148687e+00 2.89650863e-03 6.57196077e-06 3 -9.23920581e-09 3.42064984e-12-1.76669584e+04 5.06975745e+00 4 ! Refitting species HO2: ! max difference Cp/R = 3.4144e-02 at T = 200.0000 K ! max difference H/RT = 6.2130e-03 at T = 200.0000 K ! max difference S/R = 5.5082e-03 at T = 200.0000 K ! T_match = 1000.000000 jump ! Delta(Cp/R, H/RT, S/R) = (-8.882e-16, 8.882e-16, 0.000e+00) HO2 T 1/09H 1O 2 0 0G 200.0000 5000.0000 1000.00 1 4.17228741e+00 1.88117627e-03-3.46277286e-07 1.94657549e-11 1.76256905e-16 2 3.45761323e+01 2.96009637e+00 3.91532945e+00-1.48787475e-03 1.15167354e-05 3 -1.25715747e-08 4.35421300e-12 2.98674804e+02 5.28114803e+00 4 ! Refitting species CO: ! max difference Cp/R = 3.6917e-03 at T = 200.0000 K ! max difference H/RT = 6.7176e-04 at T = 200.0000 K ! max difference S/R = 5.9556e-04 at T = 200.0000 K ! T_match = 1000.000000 jump ! Delta(Cp/R, H/RT, S/R) = ( 0.000e+00,-3.553e-15, 0.000e+00) CO RUS 79C 1O 1 0 0G 200.0000 6000.0000 1000.00 1 3.04848590e+00 1.35172810e-03-4.85794050e-07 7.88536440e-11-4.69807460e-15 2 -1.42665015e+04 6.01683607e+00 3.62131907e+00-9.62964586e-04 2.05927408e-06 3 -3.58537238e-10-3.70515809e-13-1.43478331e+04 3.33925475e+00 4 ! Refitting species CO2: ! max difference Cp/R = 1.7921e-02 at T = 200.0000 K ! max difference H/RT = 3.2610e-03 at T = 200.0000 K ! max difference S/R = 2.8911e-03 at T = 200.0000 K ! T_match = 1000.000000 jump ! Delta(Cp/R, H/RT, S/R) = ( 2.665e-15,-7.105e-15, 0.000e+00) CO2 L 7/88C 1O 2 0 0G 200.0000 6000.0000 1000.00 1 4.63651110e+00 2.74145690e-03-9.95897590e-07 1.60386660e-10-9.16198570e-15 2 -4.90230378e+04-1.93362571e+00 2.15396601e+00 1.06958703e-02-1.21826556e-05 3 8.60084283e-09-2.73472847e-12-4.83537808e+04 1.07220601e+01 4 ! Refitting species CH4: ! max difference Cp/R = 5.7941e-02 at T = 200.0000 K ! max difference H/RT = 1.0543e-02 at T = 200.0000 K ! max difference S/R = 9.3473e-03 at T = 200.0000 K ! T_match = 1000.000000 jump ! Delta(Cp/R, H/RT, S/R) = ( 0.000e+00,-8.882e-16, 0.000e+00) CH4 G 8/99C 1 H 4 0 0 G 200.0000 6000.0000 1000.00 1 1.65326226e+00 1.00263099e-02-3.31661238e-06 5.36483138e-10-3.14696758e-14 2 -1.00035602e+04 9.90916890e+00 4.49328777e+00-8.12795329e-03 3.27839311e-05 3 -2.85619163e-08 8.28062397e-12-1.01877875e+04-1.98359778e+00 4 ! Refitting species CH3: ! max difference Cp/R = 1.8377e-02 at T = 200.0000 K ! max difference H/RT = 3.3439e-03 at T = 200.0000 K ! max difference S/R = 2.9646e-03 at T = 200.0000 K ! T_match = 1000.000000 jump ! Delta(Cp/R, H/RT, S/R) = ( 0.000e+00, 3.553e-15, 0.000e+00) CH3 IU0702C 1 H 3 0 0 G 200.0000 6000.0000 1000.00 1 2.97812060e+00 5.79785200e-03-1.97558000e-06 3.07297900e-10-1.79174160e-14 2 1.65114265e+04 4.72378195e+00 3.44917812e+00 3.88183562e-03 2.69200448e-07 3 -3.18443953e-10-1.91997156e-13 1.64413684e+04 2.51555856e+00 4 ! Refitting species CH3O2H: ! max difference Cp/R = 1.0420e-01 at T = 200.0000 K ! max difference H/RT = 1.8960e-02 at T = 200.0000 K ! max difference S/R = 1.6809e-02 at T = 200.0000 K ! T_match = 1000.000000 jump ! Delta(Cp/R, H/RT, S/R) = ( 7.105e-15, 8.882e-16, 0.000e+00) CH3O2H A 7/05C 1 H 4 O 2 0 G 200.0000 6000.0000 1000.00 1 7.76538058e+00 8.61499712e-03-2.98006935e-06 4.68638071e-10-2.75339255e-14 2 -1.82871483e+04-1.43918824e+01 1.72602235e+00 2.74518213e-02-2.41407045e-05 3 1.04368688e-08-1.63259546e-12-1.67837025e+04 1.61485415e+01 4 ! Refitting species CH3O2: ! max difference Cp/R = 6.5128e-03 at T = 1221.6608 K ! max difference H/RT = 1.1106e-03 at T = 1362.7314 K ! max difference S/R = 1.8190e-03 at T = 1374.4872 K ! T_match = 1374.000000 jump ! Delta(Cp/R, H/RT, S/R) = ( 0.000e+00, 0.000e+00, 7.105e-15) CH3O2 H 3C 1O 2 0G 300.0000 5000.0000 1374.00 1 6.47970487e+00 7.44401080e-03-2.52348555e-06 3.89577296e-10-2.25182399e-14 2 -1.56133492e+03-8.19295174e+00 1.90726435e+00 1.58052587e-02-7.39044933e-06 3 1.23814943e-09-2.55135862e-15 2.61255833e+02 1.71993836e+01 4 ! Refitting species CH3OH: ! max difference Cp/R = 1.0835e-01 at T = 200.0000 K ! max difference H/RT = 1.9715e-02 at T = 200.0000 K ! max difference S/R = 1.7479e-02 at T = 200.0000 K ! T_match = 1000.000000 jump ! Delta(Cp/R, H/RT, S/R) = (-1.776e-15, 3.553e-15, 0.000e+00) CH3OH T06/02C 1H 4 O 1 0 G 200.0000 6000.0000 1000.00 1 3.52726795e+00 1.03178783e-02-3.62892944e-06 5.77448016e-10-3.42182632e-14 2 -2.59916012e+04 5.17526490e+00 4.43217314e+00-5.94979638e-03 3.85993546e-05 3 -3.86957167e-08 1.23734319e-11-2.55020026e+04 4.06707634e+00 4 ! Refitting species CH3O: ! max difference Cp/R = 1.0162e-01 at T = 200.0000 K ! max difference H/RT = 1.8492e-02 at T = 200.0000 K ! max difference S/R = 1.6394e-02 at T = 200.0000 K ! T_match = 1000.000000 jump ! Delta(Cp/R, H/RT, S/R) = ( 0.000e+00, 0.000e+00, 0.000e+00) CH3O IU1/03C 1 H 3 O 1 0 G 200.0000 6000.0000 1000.00 1 4.75779238e+00 7.44142474e-03-2.69705176e-06 4.38090504e-10-2.63537098e-14 2 3.88694211e+02-1.95959861e+00 2.56153211e+00 6.90203635e-03 8.95828011e-06 3 -1.24693670e-08 3.96142058e-12 1.39884757e+03 1.12288946e+01 4 ! Refitting species CH2OH: ! max difference Cp/R = 6.9218e-02 at T = 200.0000 K ! max difference H/RT = 1.2595e-02 at T = 200.0000 K ! max difference S/R = 1.1167e-02 at T = 200.0000 K ! T_match = 1000.000000 jump ! Delta(Cp/R, H/RT, S/R) = ( 3.553e-15, 0.000e+00, 0.000e+00) CH2OH IU2/03C 1 H 3 O 1 0 G 200.0000 6000.0000 1000.00 1 5.09314370e+00 5.94761260e-03-2.06497460e-06 3.23008173e-10-1.88125902e-14 2 -4.02688853e+03-1.84200937e+00 3.69487483e+00 5.26066142e-03 8.30264501e-06 3 -1.27583020e-08 4.78009807e-12-3.43047185e+03 6.48074021e+00 4 ! Refitting species CH2O: ! max difference Cp/R = 4.9552e-02 at T = 200.0000 K ! max difference H/RT = 9.0166e-03 at T = 200.0000 K ! max difference S/R = 7.9938e-03 at T = 200.0000 K ! T_match = 1000.000000 jump ! Delta(Cp/R, H/RT, S/R) = (-1.776e-15,-1.776e-15, 0.000e+00) CH2O T 5/11H 2C 1O 1 0G 200.0000 6000.0000 1000.00 1 3.16952665e+00 6.19320560e-03-2.25056366e-06 3.65975660e-10-2.20149458e-14 2 -1.45435232e+04 6.04559045e+00 4.23285876e+00-5.17543471e-03 2.33296484e-05 3 -2.09418559e-08 6.01091278e-12-1.43289002e+04 2.87326534e+00 4 ! Refitting species HCO: ! max difference Cp/R = 2.2885e-02 at T = 200.0000 K ! max difference H/RT = 4.1642e-03 at T = 200.0000 K ! max difference S/R = 3.6918e-03 at T = 200.0000 K ! T_match = 1000.000000 jump ! Delta(Cp/R, H/RT, S/R) = ( 0.000e+00, 0.000e+00, 0.000e+00) HCO T 5/03C 1 H 1 O 1 0 G 200.0000 6000.0000 1000.00 1 3.92001542e+00 2.52279324e-03-6.71004164e-07 1.05615948e-10-7.43798261e-15 2 3.65581228e+03 3.58239231e+00 3.97852038e+00-1.13494331e-03 7.54089524e-06 3 -5.57899303e-09 1.06450318e-12 3.89563981e+03 4.35692562e+00 4 ! Refitting species HO2CHO: ! max difference Cp/R = 1.1386e-02 at T = 1224.0120 K ! max difference H/RT = 1.9434e-03 at T = 1365.0825 K ! max difference S/R = 3.1862e-03 at T = 1376.8384 K ! T_match = 1378.000000 jump ! Delta(Cp/R, H/RT, S/R) = (-1.776e-15,-1.776e-15, 0.000e+00) HO2CHO 6/26/95 THERMC 1H 2O 3 0G 300.0000 5000.0000 1378.00 1 9.87503878e+00 4.64663708e-03-1.67230522e-06 2.68624413e-10-1.59595232e-14 2 -3.80475829e+04-2.24907293e+01 2.30993845e+00 2.27520996e-02-1.86301166e-05 3 7.84096336e-09-1.40195372e-12-3.54706885e+04 1.79885254e+01 4 ! Refitting species HOCH2O: ! max difference Cp/R = 5.3359e-03 at T = 1287.4937 K ! max difference H/RT = 9.2349e-04 at T = 1437.9690 K ! max difference S/R = 1.5462e-03 at T = 1452.0760 K ! T_match = 1452.000000 jump ! Delta(Cp/R, H/RT, S/R) = (-3.553e-15, 1.776e-15, 0.000e+00) HOCH2O 2/16/99 THERMC 1H 3O 2 0G 300.0000 5000.0000 1452.00 1 6.39521515e+00 7.43673043e-03-2.50422354e-06 3.84879712e-10-2.21778689e-14 2 -2.41122190e+04-6.64020204e+00 4.15891721e+00 7.22428485e-03 4.45927688e-06 3 -5.98235580e-09 1.63258699e-12-2.28073401e+04 7.26790311e+00 4 ! Refitting species O2CHO: ! max difference Cp/R = 1.1659e-02 at T = 1216.9585 K ! max difference H/RT = 1.9862e-03 at T = 1355.6778 K ! max difference S/R = 3.2467e-03 at T = 1369.7849 K ! T_match = 1368.000000 jump ! Delta(Cp/R, H/RT, S/R) = (-3.553e-15, 8.882e-16, 0.000e+00) O2CHO 6/26/95 THERMC 1H 1O 3 0G 300.0000 5000.0000 1368.00 1 7.24075139e+00 4.63312951e-03-1.63693995e-06 2.59706693e-10-1.52964699e-14 2 -1.87000559e+04-6.49222543e+00 3.84093331e+00 1.14177741e-02-7.10584404e-06 3 2.69099769e-09-5.49614938e-13-1.73473277e+04 1.22871806e+01 4 ! Refitting species HOCHO: ! max difference Cp/R = 7.6694e-02 at T = 200.0000 K ! max difference H/RT = 1.3956e-02 at T = 200.0000 K ! max difference S/R = 1.2372e-02 at T = 200.0000 K ! T_match = 1000.000000 jump ! Delta(Cp/R, H/RT, S/R) = ( 1.776e-15, 0.000e+00, 0.000e+00) HOCHO L 8/88H 2C 1O 2 0G 200.0000 6000.0000 1000.00 1 4.61383160e+00 6.44963640e-03-2.29082510e-06 3.67160470e-10-2.18736750e-14 2 -4.75068644e+04 8.53319436e-01 3.03028060e+00 3.76659171e-03 1.38637935e-05 3 -1.75587387e-08 6.01600257e-12-4.66927644e+04 1.08636683e+01 4 ! Refitting species OCHO: ! max difference Cp/R = 4.2218e-02 at T = 200.0000 K ! max difference H/RT = 7.6822e-03 at T = 200.0000 K ! max difference S/R = 6.8107e-03 at T = 200.0000 K ! T_match = 1000.000000 jump ! Delta(Cp/R, H/RT, S/R) = (-1.776e-15, 0.000e+00, 0.000e+00) OCHO ATCT/AC 1 O 2 H 1 0 G 200.0000 6000.0000 1000.00 1 4.14394211e+00 5.59738818e-03-1.99794019e-06 3.16179193e-10-1.85614483e-14 2 -1.72415925e+04 5.08077794e+00 4.21040278e+00-1.16288943e-04 1.35851190e-05 3 -1.39747506e-08 4.33652555e-12-1.69438526e+04 6.21870292e+00 4 ! Refitting species C2H6: ! max difference Cp/R = 1.2855e-01 at T = 200.0000 K ! max difference H/RT = 2.3391e-02 at T = 200.0000 K ! max difference S/R = 2.0738e-02 at T = 200.0000 K ! T_match = 1000.000000 jump ! Delta(Cp/R, H/RT, S/R) = (-7.105e-15, 0.000e+00, 0.000e+00) C2H6 G 8/88C 2H 6 0 0G 200.0000 6000.0000 1000.00 1 4.04666411e+00 1.53538802e-02-5.47039485e-06 8.77826544e-10-5.23167531e-14 2 -1.24339640e+04-9.59588642e-01 2.83640019e+00 6.77679960e-03 2.36441115e-05 3 -2.67788887e-08 8.27723666e-12-1.13917271e+04 8.55696249e+00 4 ! Refitting species C2H5: ! max difference Cp/R = 7.9137e-03 at T = 1233.4167 K ! max difference H/RT = 1.3525e-03 at T = 1374.4872 K ! max difference S/R = 2.2245e-03 at T = 1419.1596 K ! T_match = 1387.000000 jump ! Delta(Cp/R, H/RT, S/R) = (-5.329e-15, 0.000e+00, 0.000e+00) C2H5 8/ 4/ 4 THERMC 2H 5 0 0G 300.0000 5000.0000 1387.00 1 5.88784390e+00 1.03076793e-02-3.46844396e-06 5.32499257e-10-3.06512651e-14 2 1.15084173e+04-8.49429323e+00 1.24876031e+00 1.81993978e-02-7.34650881e-06 3 7.72316112e-10 1.08200691e-13 1.34367100e+04 1.75116749e+01 4 ! Refitting species C2H5O2H: ! max difference Cp/R = 3.1220e-02 at T = 1235.7679 K ! max difference H/RT = 5.3386e-03 at T = 1376.8384 K ! max difference S/R = 8.7876e-03 at T = 1388.5943 K ! T_match = 1390.000000 jump ! Delta(Cp/R, H/RT, S/R) = ( 0.000e+00, 0.000e+00, 0.000e+00) C2H5O2H 9/ 1/12 C 2H 6O 2 0G 300.0000 5000.0000 1390.00 1 1.04823538e+01 1.34779879e-02-4.62179078e-06 7.18618519e-10-4.17307436e-14 2 -2.46504304e+04-2.84206369e+01 1.52942547e+00 3.58974127e-02-2.84417031e-05 3 1.35155257e-08-2.86927085e-12-2.15488001e+04 1.94033965e+01 4 ! Refitting species C2H5O2: ! max difference Cp/R = 1.5711e-02 at T = 1233.4167 K ! max difference H/RT = 2.6881e-03 at T = 1376.8384 K ! max difference S/R = 4.4202e-03 at T = 1388.5943 K ! T_match = 1389.000000 jump ! Delta(Cp/R, H/RT, S/R) = ( 0.000e+00, 0.000e+00, 0.000e+00) C2H5O2 9/ 1/12 C 2H 5O 2 0G 300.0000 5000.0000 1389.00 1 9.50282570e+00 1.20429839e-02-4.09491581e-06 6.33049241e-10-3.66133788e-14 2 -7.36697582e+03-2.21672929e+01 3.74853947e+00 2.33123842e-02-1.25195868e-05 3 3.82927941e-09-6.30432166e-13-5.08014193e+03 9.64390079e+00 4 ! Refitting species C2H4: ! max difference Cp/R = 1.4206e-02 at T = 1235.7679 K ! max difference H/RT = 2.4303e-03 at T = 1379.1896 K ! max difference S/R = 4.0025e-03 at T = 1390.9455 K ! T_match = 1392.000000 jump ! Delta(Cp/R, H/RT, S/R) = (-5.329e-15, 0.000e+00, 0.000e+00) C2H4 8/12/15 C 2H 4 0 0G 300.0000 5000.0000 1392.00 1 5.07061289e+00 9.11140768e-03-3.10506692e-06 4.80733851e-10-2.78321396e-14 2 3.66727962e+03-6.64101172e+00 3.41439450e-01 1.93256213e-02-1.21179397e-05 3 4.62942815e-09-8.84146633e-13 5.45865401e+03 1.91786446e+01 4 ! Refitting species C2H3: ! max difference Cp/R = 1.2324e-02 at T = 1242.8214 K ! max difference H/RT = 2.1116e-03 at T = 1386.2431 K ! max difference S/R = 3.4857e-03 at T = 1400.3502 K ! T_match = 1400.000000 jump ! Delta(Cp/R, H/RT, S/R) = ( 0.000e+00, 7.105e-15,-7.105e-15) C2H3 8/12/15 C 2H 3 0 0G 300.0000 5000.0000 1400.00 1 4.99675415e+00 6.55838271e-03-2.20921909e-06 3.39300272e-10-1.95316926e-14 2 3.34633809e+04-3.01102528e+00 1.13603809e+00 1.65566204e-02-1.30253774e-05 3 6.11539589e-09-1.26556273e-12 3.47562185e+04 1.74726687e+01 4 ! Refitting species C2H3OO: ! max difference Cp/R = 3.8984e-08 at T = 999.6630 K ! max difference H/RT = 5.3798e-08 at T = 1000.5143 K ! max difference S/R = 5.1591e-08 at T = 1000.5143 K ! T_match = 1000.000000 jump ! Delta(Cp/R, H/RT, S/R) = ( 0.000e+00, 0.000e+00, 0.000e+00) C2H3OO H 3C 2O 2 G 298.1500 2000.0000 1000.00 1 6.04483828e+00 1.45511127e-02-7.50974622e-06 1.83488280e-09-1.66689681e-13 2 1.01699245e+04-3.71144908e+00 1.09784812e+00 2.95333210e-02-2.27744289e-05 3 7.20558397e-09-3.07926292e-13 1.13996101e+04 2.13563568e+01 4 ! Refitting species C2H2: ! max difference Cp/R = 8.8728e-04 at T = 200.0000 K ! max difference H/RT = 1.6145e-04 at T = 200.0000 K ! max difference S/R = 1.4314e-04 at T = 200.0000 K ! T_match = 1000.000000 jump ! Delta(Cp/R, H/RT, S/R) = ( 1.243e-14, 0.000e+00, 0.000e+00) C2H2 G 1/91C 2 H 2 0 0 G 200.0000 6000.0000 1000.00 1 4.65878489e+00 4.88396667e-03-1.60828888e-06 2.46974544e-10-1.38605959e-14 2 2.57594967e+04-3.99831901e+00 7.98636669e-01 2.34463250e-02-3.57677749e-05 3 2.83194645e-08-8.62907464e-12 2.64298814e+04 1.39803318e+01 4 ! Refitting species C2H5O: ! max difference Cp/R = 3.5834e-03 at T = 1301.6008 K ! max difference H/RT = 6.2159e-04 at T = 1454.4272 K ! max difference S/R = 1.0454e-03 at T = 1468.5343 K ! T_match = 1467.000000 jump ! Delta(Cp/R, H/RT, S/R) = ( 0.000e+00,-1.776e-15, 0.000e+00) C2H5O 8/12/15 C 2H 5O 1 0G 300.0000 5000.0000 1467.00 1 8.19120635e+00 1.10391986e-02-3.75270536e-06 5.80275784e-10-3.35735146e-14 2 -5.66937970e+03-1.90141798e+01 2.93439377e+00 1.75205634e-02-2.25123781e-06 3 -3.84142626e-09 1.36493595e-12-3.29261453e+03 1.12232787e+01 4 ! Refitting species PC2H4OH: ! max difference Cp/R = 1.7008e-02 at T = 1240.4702 K ! max difference H/RT = 2.9112e-03 at T = 1381.5408 K ! max difference S/R = 4.7990e-03 at T = 1395.6478 K ! T_match = 1395.000000 jump ! Delta(Cp/R, H/RT, S/R) = ( 3.553e-15, 0.000e+00, 0.000e+00) PC2H4OH 8/12/15 C 2H 5O 1 0G 300.0000 5000.0000 1395.00 1 8.06750150e+00 1.06143554e-02-3.57999360e-06 5.50363760e-10-3.17051769e-14 2 -6.92343691e+03-1.53785438e+01 2.42846151e+00 2.38378206e-02-1.64685715e-05 3 6.95214522e-09-1.37977191e-12-4.89725003e+03 1.50290869e+01 4 ! Refitting species O2C2H4OH: ! max difference Cp/R = 7.9698e-03 at T = 1334.5173 K ! max difference H/RT = 1.3931e-03 at T = 1492.0460 K ! max difference S/R = 2.3649e-03 at T = 1506.1531 K ! T_match = 1506.000000 jump ! Delta(Cp/R, H/RT, S/R) = ( 3.553e-15, 0.000e+00, 0.000e+00) O2C2H4OH 9/ 1/12 THERMC 2H 5O 3 0G 300.0000 5000.0000 1506.00 1 1.27503881e+01 1.11514325e-02-3.83473891e-06 5.98155829e-10-3.48372108e-14 2 -2.52791766e+04-3.54341257e+01 7.10422794e+00 1.55345421e-02 3.11186200e-06 3 -7.81266719e-09 2.30159674e-12-2.24593719e+04-2.02697585e+00 4 ! Refitting species CH3CHO: ! max difference Cp/R = 1.0703e-01 at T = 200.0000 K ! max difference H/RT = 1.9475e-02 at T = 200.0000 K ! max difference S/R = 1.7266e-02 at T = 200.0000 K ! T_match = 1000.000000 jump ! Delta(Cp/R, H/RT, S/R) = ( 5.329e-15, 0.000e+00, 0.000e+00) CH3CHO L 8/88C 2 H 4 O 1 0 G 200.0000 6000.0000 1000.00 1 5.40411080e+00 1.17230590e-02-4.22631370e-06 6.83724510e-10-4.09848630e-14 2 -2.25819763e+04-3.47320728e+00 3.51802534e+00 7.02949764e-03 1.73122638e-05 3 -2.07684045e-08 6.45221349e-12-2.14642434e+04 9.00709222e+00 4 ! Refitting species CH2CHO: ! max difference Cp/R = 8.5330e-02 at T = 200.0000 K ! max difference H/RT = 1.5527e-02 at T = 200.0000 K ! max difference S/R = 1.3766e-02 at T = 200.0000 K ! T_match = 1000.000000 jump ! Delta(Cp/R, H/RT, S/R) = ( 0.000e+00, 0.000e+00, 0.000e+00) CH2CHO T03/10C 2 H 3 O 1 0 G 200.0000 6000.0000 1000.00 1 6.53928338e+00 7.80238629e-03-2.76413612e-06 4.42098906e-10-2.62954290e-14 2 -1.17970103e+03-8.71486691e+00 1.82918699e+00 1.82602566e-02-7.92052711e-06 3 -1.77834459e-09 1.60276510e-12 2.49555953e+02 1.62745341e+01 4 ! Refitting species O2CH2CHO: ! max difference Cp/R = 3.7388e-02 at T = 1238.1191 K ! max difference H/RT = 6.4040e-03 at T = 1381.5408 K ! max difference S/R = 1.0539e-02 at T = 1405.0525 K ! T_match = 1393.000000 jump ! Delta(Cp/R, H/RT, S/R) = (-2.132e-14,-8.882e-16, 0.000e+00) O2CH2CHO BOZ_03C 2H 3O 3 0G 300.0000 5000.0000 1393.00 1 1.11807543e+01 9.14479256e-03-3.15089833e-06 4.91944238e-10-2.86639180e-14 2 -1.55701481e+04-2.87787347e+01-1.66034621e+00 4.69740972e-02-4.82066745e-05 3 2.56978132e-08-5.48880348e-12-1.17888380e+04 3.76277028e+01 4 ! Refitting species HO2CH2CO: ! max difference Cp/R = 6.4600e-03 at T = 1231.0655 K ! max difference H/RT = 1.1039e-03 at T = 1374.4872 K ! max difference S/R = 1.8150e-03 at T = 1386.2431 K ! T_match = 1386.000000 jump ! Delta(Cp/R, H/RT, S/R) = (-7.105e-15, 0.000e+00, 0.000e+00) HO2CH2CO BOZ_03C 2H 3O 3 0G 300.0000 5000.0000 1386.00 1 1.04146322e+01 1.12680116e-02-5.17494839e-06 1.00333285e-09-6.68165911e-14 2 -1.40940440e+04-2.27876250e+01 2.16260454e+00 3.61146060e-02-3.36196749e-05 3 1.56438497e-08-2.91854712e-12-1.18667192e+04 1.94301496e+01 4 ! Refitting species CH2CO: ! max difference Cp/R = 2.1217e-02 at T = 930.1151 K ! max difference H/RT = 3.3496e-03 at T = 998.2991 K ! max difference S/R = 4.5426e-03 at T = 998.2991 K ! T_match = 1000.000000 jump ! Delta(Cp/R, H/RT, S/R) = ( 7.105e-15, 0.000e+00, 0.000e+00) CH2CO H 2C 2O 1 0G 300.0000 5000.0000 1000.00 1 5.35869367e+00 6.95641586e-03-2.64802637e-06 4.65067592e-10-3.08641820e-14 2 -7.90282197e+03-3.98437845e+00 1.40422455e+00 2.30605260e-02-3.05932702e-05 3 2.38611015e-08-7.63129521e-12-7.01424888e+03 1.53020681e+01 4 ! Refitting species HCCO: ! max difference Cp/R = 1.1760e-02 at T = 200.0000 K ! max difference H/RT = 2.1398e-03 at T = 200.0000 K ! max difference S/R = 1.8971e-03 at T = 200.0000 K ! T_match = 1000.000000 jump ! Delta(Cp/R, H/RT, S/R) = ( 0.000e+00, 0.000e+00, 0.000e+00) HCCO T 4/09H 1 C 2 O 1 0 G 200.0000 6000.0000 1000.00 1 5.91479333e+00 3.71408730e-03-1.30137010e-06 2.06473345e-10-1.21476759e-14 2 1.93584056e+04-5.50650607e+00 2.00918463e+00 2.09973252e-02-3.25662525e-05 3 2.65089594e-08-8.42738046e-12 2.01514479e+04 1.31579992e+01 4 ! Refitting species IC3H7: ! max difference Cp/R = 1.1297e-03 at T = 899.8619 K ! max difference H/RT = 1.7256e-04 at T = 993.9920 K ! max difference S/R = 2.4994e-04 at T = 999.6968 K ! T_match = 1000.000000 jump ! Delta(Cp/R, H/RT, S/R) = ( 0.000e+00, 0.000e+00, 0.000e+00) IC3H7 8/12/15 C 3H 7 0 0G 298.0000 6000.0000 1000.00 1 6.70775549e+00 1.74048076e-02-6.07615926e-06 9.60084351e-10-5.65656490e-14 2 7.55395019e+03-1.03684017e+01-9.26483282e-01 4.17999107e-02-5.00882268e-05 3 4.63358652e-08-1.81811433e-11 9.94229690e+03 2.93838663e+01 4 ! Refitting species NC3H7: ! max difference Cp/R = 9.8109e-04 at T = 899.8619 K ! max difference H/RT = 1.4985e-04 at T = 993.9920 K ! max difference S/R = 2.1705e-04 at T = 999.6968 K ! T_match = 1000.000000 jump ! Delta(Cp/R, H/RT, S/R) = (-1.421e-14, 0.000e+00, 0.000e+00) NC3H7 8/12/15 C 3H 7 0 0G 298.0000 6000.0000 1000.00 1 7.48614243e+00 1.65769478e-02-5.74876481e-06 9.04103694e-10-5.30867231e-14 2 8.93724946e+03-1.42593209e+01-2.22640719e+00 5.31600042e-02-7.28941350e-05 3 6.42958735e-08-2.31699930e-11 1.15154998e+04 3.44708604e+01 4 ! Refitting species NC3H7O2H: ! max difference Cp/R = 2.6406e-02 at T = 1238.1191 K ! max difference H/RT = 4.5202e-03 at T = 1379.1896 K ! max difference S/R = 7.4399e-03 at T = 1405.0525 K ! T_match = 1392.000000 jump ! Delta(Cp/R, H/RT, S/R) = ( 7.105e-15, 1.776e-15, 0.000e+00) NC3H7O2H 8/12/15 C 3H 8O 2 0G 300.0000 5000.0000 1392.00 1 1.42246236e+01 1.74340964e-02-5.97063522e-06 9.27753851e-10-5.38585168e-14 2 -2.88097083e+04-4.74283466e+01 1.09904269e+00 4.74265594e-02-3.30997315e-05 3 1.29356157e-08-2.30308078e-12-2.41254083e+04 2.34303757e+01 4 ! Refitting species NC3H7O2: ! max difference Cp/R = 2.3217e-02 at T = 1235.7679 K ! max difference H/RT = 3.9705e-03 at T = 1376.8384 K ! max difference S/R = 6.5349e-03 at T = 1388.5943 K ! T_match = 1390.000000 jump ! Delta(Cp/R, H/RT, S/R) = (-7.105e-15, 0.000e+00, 0.000e+00) NC3H7O2 8/12/15 C 3H 7O 2 0G 300.0000 5000.0000 1390.00 1 1.32753283e+01 1.61303126e-02-5.52348308e-06 8.58197168e-10-4.98172586e-14 2 -1.15978027e+04-4.15025867e+01 1.90405165e+00 4.12244406e-02-2.72411935e-05 3 1.00792257e-08-1.74093024e-12-7.44262948e+03 2.02150823e+01 4 ! Refitting species IC3H7O2: ! max difference Cp/R = 2.0156e-02 at T = 1249.8749 K ! max difference H/RT = 3.4614e-03 at T = 1395.6478 K ! max difference S/R = 5.7202e-03 at T = 1407.4037 K ! T_match = 1407.000000 jump ! Delta(Cp/R, H/RT, S/R) = ( 0.000e+00, 0.000e+00, 0.000e+00) IC3H7O2 8/12/15 C 3H 7O 2 0G 300.0000 5000.0000 1407.00 1 1.35268120e+01 1.54306581e-02-5.17464218e-06 7.92548669e-10-4.55415379e-14 2 -1.33897846e+04-4.40404249e+01 2.39292937e+00 4.29095928e-02-3.21079497e-05 3 1.34242588e-08-2.44268279e-12-9.64972032e+03 1.52884972e+01 4 ! Refitting species NC3H7O: ! max difference Cp/R = 9.8278e-03 at T = 1231.0655 K ! max difference H/RT = 1.6801e-03 at T = 1374.4872 K ! max difference S/R = 2.7608e-03 at T = 1390.9455 K ! T_match = 1386.000000 jump ! Delta(Cp/R, H/RT, S/R) = (-3.553e-15, 1.776e-15, 0.000e+00) NC3H7O 8/12/15 C 3H 7O 1 0G 300.0000 5000.0000 1386.00 1 1.15279177e+01 1.53775991e-02-5.23946272e-06 8.11382512e-10-4.69927603e-14 2 -9.84868018e+03-3.54205400e+01 2.47730250e+00 3.13732165e-02-1.34929864e-05 3 1.33820156e-09 3.14237091e-13-6.19881577e+03 1.50099745e+01 4 ! Refitting species C3H6OOH1-2: ! max difference Cp/R = 1.4598e-02 at T = 1233.4167 K ! max difference H/RT = 2.4978e-03 at T = 1374.4872 K ! max difference S/R = 4.1033e-03 at T = 1414.4572 K ! T_match = 1387.000000 jump ! Delta(Cp/R, H/RT, S/R) = (-1.776e-14, 0.000e+00, 0.000e+00) C3H6OOH1-2 9/ 1/12 C 3H 7O 2 0G 300.0000 5000.0000 1387.00 1 1.38088686e+01 1.43845650e-02-4.74440961e-06 7.19308280e-10-4.10654123e-14 2 -5.14007756e+03-4.20169732e+01 2.69198360e+00 3.98036292e-02-2.69937691e-05 3 9.82786617e-09-1.56524021e-12-1.24475885e+03 1.78664756e+01 4 ! Refitting species C3H6OOH1-3: ! max difference Cp/R = 2.0333e-02 at T = 1245.1726 K ! max difference H/RT = 3.4868e-03 at T = 1388.5943 K ! max difference S/R = 5.7539e-03 at T = 1402.7014 K ! T_match = 1401.000000 jump ! Delta(Cp/R, H/RT, S/R) = ( 7.105e-15, 0.000e+00, 0.000e+00) C3H6OOH1-3 9/ 1/12 C 3H 7O 2 0G 300.0000 5000.0000 1401.00 1 1.39130757e+01 1.40218463e-02-4.55921149e-06 6.84182417e-10-3.87696213e-14 2 -3.65164087e+03-4.21475020e+01 1.54647844e+00 4.67014358e-02-3.87192020e-05 3 1.74894723e-08-3.30432675e-12 2.53391749e+02 2.29293101e+01 4 ! Refitting species C3H6OOH1-3O2: ! max difference Cp/R = 1.3786e-02 at T = 1256.9285 K ! max difference H/RT = 2.3701e-03 at T = 1402.7014 K ! max difference S/R = 3.9287e-03 at T = 1414.4572 K ! T_match = 1416.000000 jump ! Delta(Cp/R, H/RT, S/R) = ( 3.553e-15, 0.000e+00, 0.000e+00) C3H6OOH1-3O2 9/ 1/12 C 3H 7O 4 0G 300.0000 5000.0000 1416.00 1 1.81661664e+01 1.47644887e-02-4.74842743e-06 7.06972467e-10-3.98305587e-14 2 -2.26222963e+04-5.93680107e+01 5.43972499e+00 4.77258643e-02-3.78272637e-05 3 1.60409765e-08-2.81518751e-12-1.85927861e+04 7.73651171e+00 4 ! Refitting species C3KET13: ! max difference Cp/R = 1.1375e-02 at T = 1336.8684 K ! max difference H/RT = 1.9883e-03 at T = 1494.3972 K ! max difference S/R = 3.3785e-03 at T = 1506.1531 K ! T_match = 1508.000000 jump ! Delta(Cp/R, H/RT, S/R) = ( 1.066e-14,-3.553e-15, 0.000e+00) C3KET13 10/17/12 C 3H 6O 3 0G 300.0000 5000.0000 1508.00 1 1.73612692e+01 1.32330813e-02-4.75332110e-06 7.62529227e-10-4.52613717e-14 2 -4.06277909e+04-6.17801983e+01 4.84090790e+00 3.08075146e-02-5.55681660e-06 3 -6.75240877e-09 2.58773808e-12-3.52023286e+04 9.44816092e+00 4 ! Refitting species C3H6O1-2: ! max difference Cp/R = 1.8941e-01 at T = 200.0000 K ! max difference H/RT = 3.4465e-02 at T = 200.0000 K ! max difference S/R = 3.0556e-02 at T = 200.0000 K ! T_match = 1000.000000 jump ! Delta(Cp/R, H/RT, S/R) = ( 0.000e+00, 1.776e-15,-7.105e-15) C3H6O1-2 A01/05C 3 H 6 O 1 0 G 200.0000 6000.0000 1000.00 1 8.01491079e+00 1.73919953e-02-6.26027968e-06 1.01188256e-09-6.06239111e-14 2 -1.51783606e+04-1.88145739e+01 1.28420527e+00 2.43429121e-02 7.83493149e-06 3 -2.11084682e-08 7.74430434e-12-1.26524152e+04 1.91031884e+01 4 ! Refitting species C3H6: ! max difference Cp/R = 9.4496e-04 at T = 899.8619 K ! max difference H/RT = 1.4434e-04 at T = 993.9920 K ! max difference S/R = 2.0906e-04 at T = 999.6968 K ! T_match = 1000.000000 jump ! Delta(Cp/R, H/RT, S/R) = ( 1.066e-14, 0.000e+00, 7.105e-15) C3H6 8/12/15 C 3H 6 0 0G 298.0000 6000.0000 1000.00 1 6.59032304e+00 1.52592866e-02-5.30369441e-06 8.35510888e-10-4.91215549e-14 2 -2.47337251e+02-1.15746148e+01-1.57033787e+00 4.38439391e-02-5.66498035e-05 3 5.04164152e-08-1.87079084e-11 2.07289839e+03 3.00233644e+01 4 ! Refitting species C3H5-A: ! max difference Cp/R = 7.2189e-04 at T = 899.8619 K ! max difference H/RT = 1.1027e-04 at T = 993.9920 K ! max difference S/R = 1.5971e-04 at T = 999.6968 K ! T_match = 1000.000000 jump ! Delta(Cp/R, H/RT, S/R) = ( 0.000e+00, 0.000e+00, 7.105e-15) C3H5-A 8/12/15 C 3H 5 0 0G 298.0000 6000.0000 1000.00 1 7.37604097e+00 1.23449782e-02-4.26463882e-06 6.69045835e-10-3.92202554e-14 2 1.77334059e+04-1.61756608e+01-3.34753466e+00 5.39864383e-02-7.69400920e-05 3 6.39898742e-08-2.16024800e-11 2.03438473e+04 3.68803140e+01 4 ! Refitting species C3H5O: ! max difference Cp/R = 1.4783e-02 at T = 1245.1726 K ! max difference H/RT = 2.5336e-03 at T = 1388.5943 K ! max difference S/R = 4.1849e-03 at T = 1400.3502 K ! T_match = 1402.000000 jump ! Delta(Cp/R, H/RT, S/R) = ( 7.105e-15, 0.000e+00, 0.000e+00) C3H5O KPS12 C 3H 5O 1 0G 300.0000 5000.0000 1402.00 1 1.02638186e+01 1.17609932e-02-3.89837957e-06 5.92650815e-10-3.38867417e-14 2 7.26292051e+03-2.75066803e+01 6.81336715e-01 3.56407887e-02-2.73314158e-05 3 1.14831000e-08-2.06530064e-12 1.04355116e+04 2.34334996e+01 4 ! Refitting species AC3H5OOH: ! max difference Cp/R = 9.5404e-04 at T = 899.8619 K ! max difference H/RT = 1.4572e-04 at T = 993.9920 K ! max difference S/R = 2.1108e-04 at T = 1019.6638 K ! T_match = 1000.000000 jump ! Delta(Cp/R, H/RT, S/R) = (-7.105e-15, 8.882e-16, 0.000e+00) AC3H5OOH GOLDSMITH C 3H 6O 2 0G 298.0000 6000.0000 1000.00 1 1.20838649e+01 1.47946591e-02-5.13212591e-06 8.07504999e-10-4.74394983e-14 2 -1.02183011e+04-3.36432680e+01 3.15674634e+00 4.37137419e-02-5.21432001e-05 3 4.37808793e-08-1.60017038e-11-7.63285653e+03 1.22736446e+01 4 ! Refitting species CH3COCH2: ! max difference Cp/R = 1.7657e-02 at T = 1233.4167 K ! max difference H/RT = 3.0185e-03 at T = 1374.4872 K ! max difference S/R = 4.9629e-03 at T = 1386.2431 K ! T_match = 1387.000000 jump ! Delta(Cp/R, H/RT, S/R) = (-1.066e-14, 0.000e+00, 0.000e+00) CH3COCH2 2/14/13 THERMC 3H 5O 1 0G 300.0000 5000.0000 1387.00 1 1.09524298e+01 1.11458668e-02-3.86262877e-06 6.05088857e-10-3.53293362e-14 2 -9.60416920e+03-3.15573150e+01 9.58734307e-01 3.36992329e-02-2.37111336e-05 3 9.03681521e-09-1.54901699e-12-6.03016505e+03 2.24576365e+01 4 ! Refitting species CH3COCH2O2: ! max difference Cp/R = 1.9977e-02 at T = 1240.4702 K ! max difference H/RT = 3.4211e-03 at T = 1383.8919 K ! max difference S/R = 5.6424e-03 at T = 1400.3502 K ! T_match = 1397.000000 jump ! Delta(Cp/R, H/RT, S/R) = ( 1.066e-14,-1.776e-15, 1.421e-14) CH3COCH2O2 2/14/13 THERMC 3H 5O 3 0G 300.0000 5000.0000 1397.00 1 1.65756401e+01 1.06465489e-02-3.61368681e-06 5.59053564e-10-3.23832271e-14 2 -2.42493826e+04-5.45248475e+01 9.99182371e-01 5.11213223e-02-4.47452614e-05 3 2.00798874e-08-3.68594574e-12-1.93038011e+04 2.76126419e+01 4 ! Refitting species C4H8-1: ! max difference Cp/R = 2.4464e-02 at T = 1233.4167 K ! max difference H/RT = 4.1845e-03 at T = 1376.8384 K ! max difference S/R = 6.8793e-03 at T = 1393.2966 K ! T_match = 1388.000000 jump ! Delta(Cp/R, H/RT, S/R) = ( 1.066e-14,-3.553e-15, 0.000e+00) C4H8-1 C 4H 8 0 0G 300.0000 5000.0000 1388.00 1 1.10189295e+01 1.82714177e-02-6.21801907e-06 9.62038611e-10-5.56791341e-14 2 -5.80420443e+03-3.47873494e+01-7.91996026e-02 4.17478036e-02-2.54863770e-05 3 8.77026156e-09-1.46890239e-12-1.62844542e+03 2.58414105e+01 4 ! Refitting species C4H71-3: ! max difference Cp/R = 1.7587e-02 at T = 1216.9585 K ! max difference H/RT = 2.9964e-03 at T = 1355.6778 K ! max difference S/R = 4.8947e-03 at T = 1372.1361 K ! T_match = 1367.000000 jump ! Delta(Cp/R, H/RT, S/R) = ( 1.066e-14, 0.000e+00, 0.000e+00) C4H71-3 1/13/16 C 4H 7 0 0G 300.0000 5000.0000 1367.00 1 1.16977564e+01 1.53404517e-02-5.16928607e-06 7.95431212e-10-4.58914150e-14 2 1.07435794e+04-3.82944019e+01 7.59667361e-01 3.69178259e-02-2.02317622e-05 3 5.31988643e-09-6.09697298e-13 1.49493585e+04 2.18995931e+01 4 ! Refitting species C4H6: ! max difference Cp/R = 2.4100e-02 at T = 1233.4167 K ! max difference H/RT = 4.1234e-03 at T = 1376.8384 K ! max difference S/R = 6.7774e-03 at T = 1682.4912 K ! T_match = 1388.000000 jump ! Delta(Cp/R, H/RT, S/R) = ( 7.105e-15, 0.000e+00, 0.000e+00) C4H6 C 4H 6 0 0G 300.0000 5000.0000 1388.00 1 1.01064561e+01 1.46248415e-02-5.01373934e-06 7.79510645e-10-4.52675769e-14 2 9.96703743e+03-2.97242864e+01 7.75531429e-01 3.51891562e-02-2.32528074e-05 3 8.99576818e-09-1.67385080e-12 1.34208580e+04 2.10042543e+01 4 ! Refitting species NC12H26: ! max difference Cp/R = 1.0926e-06 at T = 1395.6478 K ! max difference H/RT = 3.5727e-07 at T = 1397.9990 K ! max difference S/R = 3.1295e-07 at T = 1397.9990 K ! T_match = 1396.000000 jump ! Delta(Cp/R, H/RT, S/R) = ( 2.842e-14,-3.553e-15, 0.000e+00) NC12H26 9/15/15 THERMC 12H 26 0 0G 300.0000 5000.0000 1396.00 1 3.91821375e+01 5.63066434e-02-1.92400364e-05 2.98494991e-09-1.73089023e-13 2 -5.52019704e+04-1.75385163e+02-3.09648947e+00 1.54500314e-01-1.09632640e-04 3 4.34902292e-08-7.76618751e-12-4.02963572e+04 5.22480262e+01 4 ! Refitting species C12H25: ! max difference Cp/R = 6.5415e-07 at T = 1362.7314 K ! max difference H/RT = 2.0709e-07 at T = 1365.0825 K ! max difference S/R = 2.2871e-07 at T = 1365.0825 K ! T_match = 1363.000000 jump ! Delta(Cp/R, H/RT, S/R) = ( 1.421e-14, 0.000e+00, 0.000e+00) C12H25 11/ 2/16 C 12H 25 0 0G 300.0000 5000.0000 1363.00 1 4.50025337e+01 5.10135375e-02-1.79237157e-05 2.83438595e-09-1.66601539e-13 2 -3.68371627e+04-2.18221125e+02-3.70492884e+00 1.46538588e-01-8.32983763e-05 3 2.14470899e-08-2.24469020e-12-1.81057967e+04 4.99301404e+01 4 ! Refitting species KET1: ! max difference Cp/R = 3.8441e-07 at T = 1390.9455 K ! max difference H/RT = 4.8146e-08 at T = 1390.9455 K ! max difference S/R = 5.7994e-07 at T = 1426.2131 K ! T_match = 1393.000000 jump ! Delta(Cp/R, H/RT, S/R) = (-1.421e-14, 3.553e-15, 0.000e+00) KET1 9/13/15 THERMC 12H 24O 3 0G 300.0000 5000.0000 1393.00 1 4.85193615e+01 5.11110608e-02-1.76838488e-05 2.76716278e-09-1.61441610e-13 2 -7.81993648e+04-2.15458985e+02-4.32181996e+00 1.83235924e-01-1.50205972e-04 3 6.69613339e-08-1.27967059e-11-6.05514952e+04 6.56500650e+01 4 END