PM7 Accuracy

(e)-1-methyl-4-(1-propenyl-sulfonyl)-benzene   2160 (E)-1-Methyl-4-(1-propenyl-sulfonyl)-benzene

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    #  Species Formula
  2150 Methyl-t-butyl sulfoneC5H12O2S
  2151 Di-n-propyl sulfoneC6H14O2S
  2152 Ethyl-t-butyl sulfoneC6H14O2S
  2153 Diethoxy ethylthiomethaneC7H16O2S
  2154 Benzyl methyl sulfoneC8H10O2S
  2155 p-Tolyl methyl sulfoneC8H10O2S
  2156 Di-i-butyl sulfoneC8H18O2S
  2157 Di-n-butyl sulfoneC8H18O2S
  2158 Di-tert-butyl sulfoneC8H18O2S
  2159 Diisobutyl sulfoneC8H18O2S
  2160 (E)-1-Methyl-4-(1-propenyl-sulfonyl)-benzene C10H12O2S
  2161 1-Methyl-4-(1-methyl-ethenylsulfonyl) benzeneC10H12O2S
  2162 2-Butenyl p-tolyl sulfoneC11H14O2S
  2163 2-Methyl-2-propenyl p-tolyl sulfoneC11H14O2S
  2164 3-Butenyl p-tolyl sulfoneC11H14O2S
  2165 Diphenyl sulfoneC12H10O2S
  2166 CysteineC3H7NO2S
  2167 MethionineC5H11NO2S
  2168 Sulfur trioxide (Geo)O3S
  2169 Sulfur trioxideO3S
  2170 HOSO2(-)HO3S


DHf: -49.9 kcal/mol,     REF: NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
  
 PM7
(E)-1-Methyl-4-(1-propenyl-sulfonyl)-benzene
 H=-49.9 HR=NIST
  C    -0.07347472  1   0.16654016  1   0.20877529  1
  C     1.26733740  1   0.26518599  1   0.56918191  1
  C     2.09900759  1   1.19250135  1  -0.06724380  1
  C     1.57836549  1   2.01310167  1  -1.07032821  1
  C     0.23514644  1   1.91330421  1  -1.42728734  1
  C    -0.59359825  1   1.00224375  1  -0.77774161  1
  C     3.53235573  1   1.29020929  1   0.32725156  1
  S    -2.30370217  1   0.90263197  1  -1.20835381  1
  O    -2.46180481  1   1.49283683  1  -2.52645114  1
  O    -2.74884996  1  -0.44970324  1  -0.93714975  1
  C    -3.07233317  1   1.97139660  1  -0.05242425  1
  C    -3.55876928  1   3.16652467  1  -0.39067379  1
  C    -4.20712791  1   4.08409561  1   0.58456715  1
  H    -0.70415161  1  -0.58316525  1   0.69939908  1
  H     1.67204794  1  -0.38332371  1   1.34228053  1
  H     2.22051099  1   2.72767922  1  -1.57860029  1
  H    -0.15155513  1   2.55002945  1  -2.23150352  1
  H     4.09949519  1   1.99866885  1  -0.29147390  1
  H     4.03942740  1   0.31654746  1   0.24472278  1
  H     3.63786692  1   1.62058053  1   1.37171676  1
  H    -3.14214312  1   1.57675764  1   0.95816880  1
  H    -3.50953791  1   3.55559584  1  -1.41785797  1
  H    -4.38564247  1   3.62241783  1   1.56520041  1
  H    -3.58560737  1   4.97692885  1   0.75691409  1
  H    -5.18051814  1   4.44084682  1   0.21535650  1