PM7 Accuracy

2-methyl-2-propenyl p-tolyl sulfone   2163 2-Methyl-2-propenyl p-tolyl sulfone

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    #  Species Formula
  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)-benzeneC10H12O2S
  2161 1-Methyl-4-(1-methyl-ethenylsulfonyl) benzeneC10H12O2S
  2162 2-Butenyl p-tolyl sulfoneC11H14O2S
  2163 2-Methyl-2-propenyl p-tolyl sulfone C11H14O2S
  2164 3-Butenyl p-tolyl sulfoneC11H14O2S
  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


DHf: -57.7 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
2-Methyl-2-propenyl p-tolyl sulfone
 H=-57.7 HR=NIST
  C    -0.04829364  1  -0.02585213  1   0.00903482  1
  C     1.01767348  1   0.03355710  1  -0.89456314  1
  C     1.70032386  1   1.23042442  1  -1.09240896  1
  C     1.32779880  1   2.37122384  1  -0.38390823  1
  C     0.25478396  1   2.32148059  1   0.50255323  1
  C    -0.42784461  1   1.12447069  1   0.70556972  1
  C    -0.77837281  1  -1.30847215  1   0.21007182  1
  S     2.19070782  1   3.89035423  1  -0.64027211  1
  O     2.93899637  1   3.76437892  1  -1.87530248  1
  O     1.24874882  1   4.96796001  1  -0.43513004  1
  C     3.37212148  1   3.90892603  1   0.72622286  1
  C     4.36707310  1   5.01429888  1   0.56620098  1
  C     5.51340187  1   4.73260590  1  -0.34541288  1
  C     4.23914054  1   6.17345019  1   1.21748097  1
  H     1.30731501  1  -0.85547288  1  -1.44926169  1
  H     2.51930638  1   1.26504278  1  -1.82128233  1
  H    -0.07798187  1   3.21894344  1   1.03569979  1
  H    -1.26370436  1   1.08910661  1   1.40011668  1
  H    -1.56239640  1  -1.24008656  1   0.97623154  1
  H    -1.26910510  1  -1.63639374  1  -0.71990762  1
  H    -0.09945350  1  -2.11766527  1   0.51744694  1
  H     3.89184399  1   2.93273419  1   0.78947160  1
  H     2.82301176  1   4.01236310  1   1.68372635  1
  H     5.16465451  1   4.46939990  1  -1.36291962  1
  H     6.12372407  1   3.89395365  1   0.01182672  1
  H     6.18000750  1   5.59660253  1  -0.46169304  1
  H     3.41613183  1   6.41038924  1   1.87202575  1
  H     4.94157962  1   6.98580276  1   1.13162088  1