PM7 Accuracy

di-n-butyl sulfone   2157 Di-n-butyl sulfone

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    #  Species Formula
  2147 Diethyl sulfoneC4H10O2S
  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 sulfone C8H18O2S
  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 sulfoneC11H14O2S
  2164 3-Butenyl p-tolyl sulfoneC11H14O2S
  2165 Diphenyl sulfoneC12H10O2S
  2166 CysteineC3H7NO2S
  2167 MethionineC5H11NO2S


DHf: -122.2 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-n-butyl sulfone
 H=-122.2 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.53706042  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.53013163  1  110.5139054  1    0.0000000  0     2     1     0
  S     1.80070760  1  111.2528816  1  179.9903604  1     3     2     1
  C     1.80044236  1  103.6895091  1 -179.5689226  1     4     3     2
  C     1.53118795  1  110.9440078  1  179.8571984  1     5     4     3
  C     1.53668724  1  110.4897669  1  179.9461552  1     6     5     4
  O     1.44778679  1  107.8152637  1  114.1611143  1     4     3     5
  O     1.44771949  1  107.8169957  1  131.6921286  1     4     3     8
  H     1.10603354  1  110.1354831  1  -58.6357827  1     1     2     3
  H     1.10594873  1  110.1566442  1  116.5786607  1     1     2    10
  C     1.52826013  1  110.6351189  1  121.7216753  1     1     2    11
  H     1.11071544  1  109.3998508  1  122.3323144  1     2     1     3
  H     1.11079432  1  109.3726439  1  115.3886181  1     2     1    13
  H     1.10549056  1  109.5193678  1  121.8522516  1     3     2     4
  H     1.10566604  1  109.4441515  1  116.2389133  1     3     2    15
  H     1.10525625  1  110.1393920  1  121.3282398  1     5     4     6
  H     1.10500854  1  110.2076056  1  117.2189923  1     5     4    17
  H     1.11070782  1  110.8233782  1  121.4950945  1     6     5     7
  H     1.11078483  1  110.8043827  1  117.0755345  1     6     5    19
  H     1.10613413  1  110.1463217  1  -58.6012744  1     7     6     5
  H     1.10600999  1  110.1903780  1  116.5858600  1     7     6    21
  C     1.52841603  1  110.6267689  1  121.7290867  1     7     6    22
  H     1.09627512  1  111.5235580  1  -60.3247584  1    12     1     2
  H     1.09627019  1  111.5403994  1  120.1561823  1    12     1    24
  H     1.09547694  1  111.3295988  1  119.9251582  1    12     1    25
  H     1.09627610  1  111.5127024  1   60.0830809  1    23     7     6
  H     1.09629331  1  111.5234890  1 -120.1384571  1    23     7    27
  H     1.09544578  1  111.3420203  1 -119.9289640  1    23     7    28