PM7 Accuracy

3-butenyl p-tolyl sulfone   2164 3-Butenyl p-tolyl sulfone

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    #  Species Formula
  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)-benzeneC10H12O2S
  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 sulfone C11H14O2S
  2165 Diphenyl sulfoneC12H10O2S
  2166 CysteineC3H7NO2S
  2167 MethionineC5H11NO2S
  2168 Sulfur trioxide (Geo)O3S
  2169 Sulfur trioxideO3S
  2170 HOSO2(-)HO3S
  2171 H2SO3H2O3S
  2172 Dimethyl sulfiteC2H6O3S
  2173 Dimethyl sulfite (Geo)C2H6O3S
  2174 (CH3O)(C2H5O)SOC3H8O3S


DHf: -54.0 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
3-Butenyl p-tolyl sulfone
 H=-54 HR=NIST
  C    -0.08284479  1  -0.01734021  1   0.02440919  1
  C     0.74224460  1   0.11286890  1  -1.09775386  1
  C     1.42139735  1   1.30477366  1  -1.33097263  1
  C     1.29162094  1   2.36751215  1  -0.43854725  1
  C     0.45297470  1   2.25078849  1   0.66723780  1
  C    -0.22896478  1   1.05916119  1   0.90290769  1
  C    -0.80674738  1  -1.29628577  1   0.26410873  1
  S     2.16382536  1   3.87198478  1  -0.72835717  1
  O     2.42279126  1   3.97270585  1  -2.14962192  1
  O     1.47626001  1   4.93091733  1  -0.01763212  1
  C     3.74529566  1   3.60265471  1   0.09358688  1
  C     4.60390872  1   4.86877722  1   0.07788435  1
  C     5.91504118  1   4.64252831  1   0.76552057  1
  C     7.04011206  1   5.25179513  1   0.39220377  1
  H     0.84620386  1  -0.71669423  1  -1.79297669  1
  H     2.04166663  1   1.39824001  1  -2.23005275  1
  H     0.30594963  1   3.09322134  1   1.35369676  1
  H    -0.88158750  1   0.97232567  1   1.76823904  1
  H    -1.38017233  1  -1.29623284  1   1.20115909  1
  H    -1.52125211  1  -1.50757162  1  -0.54708950  1
  H    -0.11397568  1  -2.15033787  1   0.31240524  1
  H     4.29154325  1   2.77834622  1  -0.40333561  1
  H     3.57780728  1   3.27144031  1   1.13494950  1
  H     4.07483640  1   5.71059431  1   0.58761625  1
  H     5.88946669  1   3.95684069  1   1.61094108  1
  H     7.10896786  1   5.93747959  1  -0.43787535  1
  H     7.98621057  1   5.11216853  1   0.88971475  1
  H     4.76797443  1   5.21759665  1  -0.96726063  1