PM7 Accuracy

diisobutyl sulfone   2159 Diisobutyl sulfone

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    #  Species Formula
  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 sulfoneC8H18O2S
  2159 Diisobutyl sulfone C8H18O2S
  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
  2169 Sulfur trioxideO3S


DHf: -128.0 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
Diisobutyl sulfone
 H=-128.02 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.53144272  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.54144416  1  111.3867236  1    0.0000000  0     2     1     0
  S     1.79857676  1  112.4447917  1  -76.1536487  1     3     2     1
  C     1.79983785  1  103.2298425  1 -173.4608161  1     4     3     2
  C     1.54037924  1  112.6415422  1  173.3198533  1     5     4     3
  C     1.53147241  1  111.3305706  1   76.4832167  1     6     5     4
  C     1.53699602  1  109.2482823  1  121.1835404  1     6     5     7
  O     1.45009817  1  108.2537788  1 -114.5691177  1     4     3     5
  O     1.44920613  1  107.8482002  1 -131.4770130  1     4     3     9
  C     1.53670613  1  109.6098454  1  121.0043375  1     2     1     3
  H     1.09417244  1  111.9406531  1  -64.1520714  1     1     2     3
  H     1.10144703  1  112.1311858  1  120.2152965  1     1     2    12
  H     1.09490687  1  111.1155394  1  119.5055062  1     1     2    13
  H     1.12188526  1  108.9788402  1  117.9236924  1     2     1    11
  H     1.10554684  1  109.0458341  1 -121.6828338  1     3     2     4
  H     1.10527108  1  109.1924647  1 -115.6710144  1     3     2    16
  H     1.10526814  1  110.0180683  1  122.1323216  1     5     4     6
  H     1.10535377  1  109.4194290  1  116.3742325  1     5     4    18
  H     1.12187201  1  109.7293212  1  118.1510268  1     6     5     8
  H     1.09428747  1  111.9494811  1   64.3705795  1     7     6     5
  H     1.10136849  1  112.1465228  1 -120.2338288  1     7     6    21
  H     1.09507538  1  111.1164605  1 -119.5047518  1     7     6    22
  H     1.09459215  1  111.6231878  1   61.7295384  1     8     6     5
  H     1.09439425  1  111.6684947  1 -120.9115281  1     8     6    24
  H     1.09590247  1  110.9005516  1 -119.5905654  1     8     6    25
  H     1.09466082  1  111.6187982  1  175.5994237  1    11     2     1
  H     1.09436677  1  111.6885096  1  120.9340642  1    11     2    27
  H     1.09593781  1  110.9073085  1  119.5970399  1    11     2    28