PM7 Accuracy

2-butenyl p-tolyl sulfone   2162 2-Butenyl p-tolyl sulfone

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    #  Species Formula
  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)-benzeneC10H12O2S
  2161 1-Methyl-4-(1-methyl-ethenylsulfonyl) benzeneC10H12O2S
  2162 2-Butenyl p-tolyl sulfone C11H14O2S
  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
  2171 H2SO3H2O3S
  2172 Dimethyl sulfiteC2H6O3S


DHf: -57.5 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-Butenyl p-tolyl sulfone
 H=-57.5 HR=NIST
  C    -0.02381664  1  -0.04356687  1   0.02124808  1
  C     0.61960422  1   0.25401729  1   1.22736575  1
  C     1.32163136  1   1.44737094  1   1.36948372  1
  C     1.39526313  1   2.34309411  1   0.30474079  1
  C     0.73922821  1   2.06176332  1  -0.89077098  1
  C     0.03627416  1   0.86793872  1  -1.03611916  1
  C    -0.77537820  1  -1.32188240  1  -0.12016068  1
  S     2.30830500  1   3.84501398  1   0.47616551  1
  O     1.77408357  1   4.79247827  1  -0.47877414  1
  O     2.38729162  1   4.15669597  1   1.88783562  1
  C     3.95861639  1   3.36222588  1  -0.08057186  1
  C     4.94349968  1   4.40594438  1   0.31060081  1
  C     5.53260729  1   5.21544948  1  -0.57582739  1
  C     6.50882952  1   6.26699326  1  -0.18083433  1
  H     0.56599412  1  -0.44649610  1   2.05715832  1
  H     1.80054803  1   1.67506904  1   2.32896737  1
  H     0.75584383  1   2.77574050  1  -1.72268568  1
  H    -0.47020174  1   0.65012125  1  -1.97295810  1
  H    -1.65863870  1  -1.33786635  1   0.53816130  1
  H    -1.13759082  1  -1.49635855  1  -1.14233832  1
  H    -0.15683314  1  -2.18980594  1   0.15221012  1
  H     3.94875856  1   3.19909203  1  -1.17649790  1
  H     4.24271707  1   2.38595767  1   0.36026238  1
  H     5.15381635  1   4.47266843  1   1.38041663  1
  H     5.32604532  1   5.15840495  1  -1.64358670  1
  H     7.52507044  1   6.01045309  1  -0.51295571  1
  H     6.55065144  1   6.42418555  1   0.90599705  1
  H     6.25424409  1   7.23709829  1  -0.63384490  1