PM7 Accuracy

di-n-propyl sulfone   2151 Di-n-propyl sulfone

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    #  Species Formula
  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 sulfoneC5H12O2S
  2151 Di-n-propyl sulfone C6H14O2S
  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


DHf: -111.9 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-propyl sulfone
 H=-111.92 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.53021789  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.53117952  1  110.5711161  1    0.0000000  0     2     1     0
  S     1.79978247  1  111.4173825  1 -179.9052210  1     3     2     1
  C     1.79970688  1  103.7541445  1 -179.6203983  1     4     3     2
  C     1.53217557  1  111.0956621  1  179.7953805  1     5     4     3
  C     1.52984546  1  110.5626727  1 -179.9719877  1     6     5     4
  O     1.44813431  1  107.8243591  1  114.1943363  1     4     3     5
  O     1.44807519  1  107.8338341  1  131.6128937  1     4     3     8
  H     1.09520045  1  111.6959559  1  -60.0904701  1     1     2     3
  H     1.09522248  1  111.6746966  1  120.7297286  1     1     2    10
  H     1.09642878  1  110.9936545  1  119.6158604  1     1     2    11
  H     1.11124009  1  109.4715911  1  122.2512867  1     2     1     3
  H     1.11129016  1  109.4394662  1  115.5134790  1     2     1    13
  H     1.10552652  1  109.4202673  1  121.9880941  1     3     2     4
  H     1.10574234  1  109.3372702  1  115.9949878  1     3     2    15
  H     1.10527166  1  110.1933353  1  121.3552932  1     5     4     6
  H     1.10503157  1  110.2590640  1  117.1647104  1     5     4    17
  H     1.11122848  1  110.7193799  1  121.5446221  1     6     5     7
  H     1.11132607  1  110.6795949  1  116.9856254  1     6     5    19
  H     1.09529751  1  111.6926959  1  -60.4046448  1     7     6     5
  H     1.09533220  1  111.6994754  1  120.7161750  1     7     6    21
  H     1.09655047  1  111.0183630  1  119.6320249  1     7     6    22