/[CaltechMech]/thermo.dat
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revision 2.1 by gblanqu, Mon Sep 15 23:57:50 2014 UTC revision 2.3 by gblanqu, Wed Mar 25 00:36:21 2015 UTC
# Line 115  HCO               T 5/03C   1H   1O   1 Line 115  HCO               T 5/03C   1H   1O   1
115    
116  ! Species not considered  ! Species not considered
117  ! -> C3H8: wrong entropy: too high by 6J/mol/K  ! -> C3H8: wrong entropy: too high by 6J/mol/K
 ! -> N-C4H5: wrong entropy: way too low  
118  ! -> C4H6 : wrong entropy  ! -> C4H6 : wrong entropy
119    
120  ! CAS# : 3315-37-5  ! CAS# : 3315-37-5
# Line 312  T-C3H5                  H  5 C  3 O  0 Line 311  T-C3H5                  H  5 C  3 O  0
311   2.88377470E+04 1.33587759E+01 2.47223165E+00 1.75096865E-02 1.54166152E-06    3   2.88377470E+04 1.33587759E+01 2.47223165E+00 1.75096865E-02 1.54166152E-06    3
312  -1.03357169E-08 4.31484742E-12 2.89681156E+04 1.36627279E+01                   4  -1.03357169E-08 4.31484742E-12 2.89681156E+04 1.36627279E+01                   4
313  ! CAS# : 6067-68-1  ! CAS# : 6067-68-1
314  ! DfH = 268.30 kJ/mol, Cp = 63.68 J/mol/K, S = 271.77 J/mol/K  ! DfH = 268.30 kJ/mol, Cp = 63.68 J/mol/K, S = 277.54 J/mol/K
315  ! Entropy changed for cis/trans isomer (deg=2)  ! Entropy changed for cis/trans isomer (deg=2)
316  S-C3H5                  H  5 C  3 O  0      G     298.0    3000.0    1000.0    1  S-C3H5                  H  5 C  3 O  0      G     298.0    3000.0    1000.0    1
317   2.88965689E+00 2.06484496E-02-1.02005529E-05 2.45220758E-09-2.32477736E-13    2   2.88965689E+00 2.06484496E-02-1.02005529E-05 2.45220758E-09-2.32477736E-13    2
# Line 391  I-C4H5                  H  5 C  4 O  0 Line 390  I-C4H5                  H  5 C  4 O  0
390   5.25595308E+00 2.19965949E-02-1.09137173E-05 2.63404317E-09-2.50557472E-13    2   5.25595308E+00 2.19965949E-02-1.09137173E-05 2.63404317E-09-2.50557472E-13    2
391   3.57055213E+04-1.56386290E+00-4.20623364E-01 4.38861302E-02-4.32708486E-05    3   3.57055213E+04-1.56386290E+00-4.20623364E-01 4.38861302E-02-4.32708486E-05    3
392   2.43849315E-08-5.85727339E-12 3.69066616E+04 2.60889512E+01                   4   2.43849315E-08-5.85727339E-12 3.69066616E+04 2.60889512E+01                   4
393    ! CAS# : 86181-68-2
394    ! DfH = 361.79 kJ/mol, Cp = 77.92 J/mol/K, S = 286.23 J/mol/K
395    ! Properties for cis/trans averaged - Entropy increased for multiplicity
396    N-C4H5                  H  5 C  4 O  0      G     298.0    3000.0    1000.0    1
397     7.29521441E+00 1.91513156E-02-9.57154022E-06 2.33661465E-09-2.25148097E-13    2
398     4.01314083E+04-1.28323791E+01-3.18360247E+00 5.81813715E-02-6.38641527E-05    3
399     3.57450182E-08-7.89217819E-12 4.23740398E+04 3.84495969E+01                   4
400    
401    ! CAS# : 590-19-2
402    ! DfH = 161.37 kJ/mol, Cp = 78.95 J/mol/K, S = 292.03 J/mol/K
403    D-C4H6                  H  6 C  4 O  0      G     298.0    3000.0    1000.0    1
404     3.35871619E+00 2.71368766E-02-1.35605305E-05 3.29168860E-09-3.14577079E-13    2
405     1.71623809E+04 8.10343357E+00 1.38570611E+00 3.13994622E-02-1.40675447E-05    3
406    -5.91778815E-10 1.78632900E-12 1.77237886E+04 1.84926885E+01                   4
407    
408  ! CAS# : 2154-62-3  ! CAS# : 2154-62-3
409  ! DfH = 208.58 kJ/mol, Cp = 86.40 J/mol/K, S = 316.15 J/mol/K  ! DfH = 208.58 kJ/mol, Cp = 86.40 J/mol/K, S = 316.15 J/mol/K
# Line 442  T-C4H9                  H  9 C  4 O  0 Line 455  T-C4H9                  H  9 C  4 O  0
455  !  !
456    
457  ! CAS# : 3315-37-5  ! CAS# : 3315-37-5
458    ! A2Delta
459  ! DfH = 876.16 kJ/mol, Cp = 29.16 J/mol/K, S = 177.11 J/mol/K  ! DfH = 876.16 kJ/mol, Cp = 29.16 J/mol/K, S = 177.11 J/mol/K
460  S-CH              EG4/09C   1H   1    0    0G   200.000  6000.000  1000.000    1  S-CH              EG4/09C   1H   1    0    0G   200.000  6000.000  1000.000    1
461   2.78220752E+00 1.47246754E-03-4.63436227E-07 7.32736021E-11-4.19705404E-15    2   2.78220752E+00 1.47246754E-03-4.63436227E-07 7.32736021E-11-4.19705404E-15    2
# Line 461  C3H8              g 2/00C   3H   8    0 Line 475  C3H8              g 2/00C   3H   8    0
475  -1.62754066E+04-1.31943379E+01 4.21093013E+00 1.70886504E-03 7.06530164E-05    3  -1.62754066E+04-1.31943379E+01 4.21093013E+00 1.70886504E-03 7.06530164E-05    3
476  -9.20060565E-08 3.64618453E-11-1.43810883E+04 5.61004451E+00-1.25900384E+04    4  -9.20060565E-08 3.64618453E-11-1.43810883E+04 5.61004451E+00-1.25900384E+04    4
477    
478    ! CAS# : 82252-88-8
479    ! DfH = 306.08 kJ/mol, Cp = 77.77 J/mol/K, S = 300.77 J/mol/K
480    S-C4H5 2-Butayn-1 T10/06C  4.H  5.   0.   0.G   200.000  6000.000  1000.       1
481     7.62618778E+00 1.47321922E-02-5.22511622E-06 8.36085367E-10-4.97358383E-14    2
482     3.33816425E+04-1.26664026E+01 4.41575788E+00 1.36823548E-02 1.76533170E-05    3
483    -3.06168262E-08 1.27850098E-11 3.47871254E+04 6.39669972E+00 3.68133184E+04    4
484    ! CAS# : 503-17-3
485    ! DfH = 146.31 kJ/mol, Cp = 77.89 J/mol/K, S = 291.91 J/mol/K
486    S-C4H6 Dime acetyle 1/05C  4.H  6.   0.   0.G   200.000  6000.000  1000.       1
487     7.26055302E+00 1.80160845E-02-6.47062409E-06 1.04411453E-09-6.24741250E-14    2
488     1.39644246E+04-1.29484347E+01 5.39211846E+00 2.98346178E-03 5.22542032E-05    3
489    -6.64726627E-08 2.56305331E-11 1.55148209E+04 1.71080366E+00 1.75974868E+04    4
490    
491  ! CAS# : 3161-99-7  ! CAS# : 3161-99-7
492  C6H2              T 3/92C   6H   2    0    0G   200.000  6000.000  1000.000    1  C6H2              T 3/92C   6H   2    0    0G   200.000  6000.000  1000.000    1
493   1.25328010E+01 8.77663210E-03-3.13296160E-06 5.03718200E-10-3.00719210E-14    2   1.25328010E+01 8.77663210E-03-3.13296160E-06 5.03718200E-10-3.00719210E-14    2
# Line 1161  A2CH2             G3B3  H   9C  11O   0N Line 1188  A2CH2             G3B3  H   9C  11O   0N
1188  ! =============================================  ! =============================================
1189    
1190  ! Energies from Goldsmith et al. 2012  ! Energies from Goldsmith et al. 2012
1191    ! Hindered rotor at MP2/cc-pVDZ
 ! CAS# : 86181-68-2  
 ! DfH = 361.79 kJ/mol, Cp = 81.16 J/mol/K, S = 294.47 J/mol/K  
 ! Properties for cis/trans averaged - Entropy increased for multiplicity  
 N-C4H5            G3B3  H   5C   4O   0N   0G   300.000  3000.000  1000.000    1  
 -5.68196974E+00 5.00367713E-02-3.51204727E-05 1.12043510E-08-1.32752546E-12    2  
  4.43286912E+04 5.65771236E+01 2.96889603E+00 1.65520226E-02 3.95956594E-05    3  
 -7.23771303E-08 3.23717066E-11 4.16703463E+04 1.23814283E+01 1.52366831E+04    4  
1192    
1193  ! CAS# : 106-99-0  ! CAS# : 106-99-0
1194  ! DfH = 111.00 kJ/mol, Cp = 80.37 J/mol/K, S = 278.69 J/mol/K  ! DfH = 111.00 kJ/mol, Cp = 80.75 J/mol/K, S = 278.60 J/mol/K
1195  C4H6              G3B3  H   6C   4O   0N   0G   300.000  3000.000  1000.000    1  C4H6              G3B3  H   6C   4O   0N   0G   300.000  3000.000  1000.000    1
1196  -8.98830238E+00 6.02496998E-02-4.21333390E-05 1.34037026E-08-1.58478147E-12    2  -8.80545343E+00 5.98262066E-02-4.17885172E-05 1.32852309E-08-1.57015533E-12    2
1197   1.48963848E+04 7.10809606E+01 4.15178560E+00 3.32592101E-03 8.07577729E-05    3   1.48426463E+04 7.01068779E+01 4.08577320E+00 4.00205316E-03 7.89565981E-05    3
1198  -1.14167537E-07 4.68790367E-11 1.14545285E+04 6.19846324E+00 1.51915024E+04    4  -1.12297446E-07 4.62003329E-11 1.14566962E+04 6.42730507E+00 1.52050043E+04    4
1199    
1200  ! Robinson & Lindstedt 2011  ! Robinson & Lindstedt 2011
1201    
# Line 1224  C4H2O             G3B3  H   2C   4O   1N Line 1244  C4H2O             G3B3  H   2C   4O   1N
1244  ! CAS# : 53561-65-2  ! CAS# : 53561-65-2
1245  ! DfH = 810.40 kJ/mol, Cp = 64.54 J/mol/K, S = 265.22 J/mol/K  ! DfH = 810.40 kJ/mol, Cp = 64.54 J/mol/K, S = 265.22 J/mol/K
1246  C4H               G3B3  H   1C   4O   0N   0G   300.000  3000.000  1000.000    1  C4H               G3B3  H   1C   4O   0N   0G   300.000  3000.000  1000.000    1
1247   7.44964925E+00 5.23173174E-03-1.96340383E-06 3.00667811E-10-1.16121546E-14    2   7.44934320E+00 5.23223541E-03-1.96378446E-06 3.00800587E-10-1.16291758E-14    2
1248   9.48282437E+04-1.24961267E+01 3.23559253E+00 2.27091533E-02-3.18443291E-05    3   9.38964332E+04-1.24963400E+01 3.24025870E+00 2.26901103E-02-3.18141591E-05    3
1249   2.44864804E-08-7.57986440E-12 9.57310953E+04 7.90671244E+00 1.42589122E+04    4   2.44642632E-08-7.57350752E-12 9.47982151E+04 7.88228015E+00 1.42647086E+04    4
   
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