PM7 Accuracy

methyl-t-butyl sulfone   2150 Methyl-t-butyl sulfone

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    #  Species Formula
  2140 Sulfur dioxideO2S
  2141 S(OH)2H2O2S
  2142 Dimethyl sulfoneC2H6O2S
  2143 Dimethyl sulfone (Geo)C2H6O2S
  2144 Methylethyl sulfoneC3H8O2S
  2145 2,5-Dihydrothiophene sulfoneC4H6O2S
  2146 Divinyl sulfoneC4H6O2S
  2147 Diethyl sulfoneC4H10O2S
  2148 Methyl-i-propyl sulfoneC4H10O2S
  2149 Methyl n-butyl sulfoneC5H12O2S
  2150 Methyl-t-butyl sulfone C5H12O2S
  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)-benzeneC10H12O2S


DHf: -113.1 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
Methyl-t-butyl sulfone
 H=-113.1 HR=NIST
  H     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  H     2.54135046  1    0.0000000  0    0.0000000  0     1     0     0
  C     2.91308171  1   64.9275260  1    0.0000000  0     1     2     0
  S     1.78770963  1   76.5531537  1  -82.8026266  1     3     1     2
  C     1.83430204  1  106.5412656  1   26.3176401  1     4     3     1
  C     1.09538293  1   88.7259057  1 -101.2371914  1     1     2     3
  H     1.77579882  1  120.7568905  1   81.0704477  1     2     1     3
  O     1.44968897  1  107.2255892  1  114.6975136  1     4     3     5
  O     1.44960598  1  107.2106071  1  130.6831011  1     4     3     8
  H     1.75980323  1   59.5855413  1   72.9793426  1     7     2     1
  H     2.19838570  1   92.8285230  1 -155.6276619  1     5     4     3
  H     1.09432012  1   95.0517082  1  111.6738279  1     3     1     4
  H     1.77230927  1   66.2024289  1  -91.4703125  1    11     5     4
  H     1.76310073  1   59.8160955  1  -74.7518106  1    13    11     5
  H     1.09406666  1   48.1151476  1  110.7711549  1     3     1    12
  H     1.09940937  1  151.8168190  1   29.4783650  1     3     1    15
  C     1.10169610  1   35.9259859  1  -39.5196187  1     7     2    10
  C     1.09685405  1   36.7030852  1   38.7619333  1    14    13    11
  H     1.10172524  1  107.8708028  1  153.2594541  1     6     1     2
  H     1.09869466  1  106.4732103  1  113.6050971  1     6     1    19