PM7 Accuracy

di-tert-butyl sulfone   2158 Di-tert-butyl sulfone

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    #  Species Formula
  2148 Methyl-i-propyl sulfoneC4H10O2S
  2149 Methyl n-butyl sulfoneC5H12O2S
  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 sulfone C8H18O2S
  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 sulfoneC11H14O2S
  2165 Diphenyl sulfoneC12H10O2S
  2166 CysteineC3H7NO2S
  2167 MethionineC5H11NO2S
  2168 Sulfur trioxide (Geo)O3S


DHf: -130.6 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
Di-tert-butyl sulfone
 H=-130.6 HR=NIST
  S     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  O     1.45391503  1    0.0000000  0    0.0000000  0     1     0     0
  O     1.45404854  1  120.8016984  1    0.0000000  0     1     2     0
  C     1.84358035  1  105.4588567  1 -119.1591617  1     1     2     3
  C     1.52715251  1  111.1630572  1 -177.5612109  1     4     1     2
  C     1.52700964  1  111.2856103  1  123.3581883  1     4     1     5
  C     1.53392021  1  105.7317516  1  118.3691633  1     4     1     6
  C     1.84357215  1  105.4190762  1 -121.8672675  1     1     2     4
  C     1.52695304  1  111.2676091  1   53.9989668  1     8     1     2
  C     1.52726275  1  111.1552362  1  123.3752465  1     8     1     9
  C     1.53378190  1  105.7430237  1  118.3072423  1     8     1    10
  H     1.10155650  1  112.1291466  1  -50.5623973  1     5     4     1
  H     1.09482070  1  113.1747951  1  122.5652221  1     5     4    12
  H     1.09903651  1  110.5839499  1  119.1016939  1     5     4    13
  H     1.10146995  1  112.1318862  1   50.5523961  1     6     4     1
  H     1.09483879  1  113.1841630  1 -122.6217780  1     6     4    15
  H     1.09916490  1  110.5659216  1 -119.0414519  1     6     4    16
  H     1.10076911  1  112.2635674  1   60.4587638  1     7     4     1
  H     1.10082465  1  112.2545251  1 -120.9511927  1     7     4    18
  H     1.09631385  1  111.1092920  1 -119.5172369  1     7     4    19
  H     1.10150362  1  112.1322176  1  -50.3940906  1     9     8     1
  H     1.09485236  1  113.1888488  1  122.6335798  1     9     8    21
  H     1.09915334  1  110.5528702  1  119.0480428  1     9     8    22
  H     1.10152186  1  112.1348219  1   50.4661722  1    10     8     1
  H     1.09486385  1  113.1757198  1 -122.5996448  1    10     8    24
  H     1.09904923  1  110.5740517  1 -119.0975572  1    10     8    25
  H     1.10077678  1  112.2606705  1  -60.4161069  1    11     8     1
  H     1.10084512  1  112.2518729  1  120.9473763  1    11     8    27
  H     1.09630608  1  111.1251216  1  119.5212796  1    11     8    28