Accuracy

p-tolyl methyl sulfone   2152 p-Tolyl methyl sulfone

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    #  Species Formula
  2142 2,5-Dihydrothiophene sulfoneC4H6O2S
  2143 Divinyl sulfoneC4H6O2S
  2144 Diethyl sulfoneC4H10O2S
  2145 Methyl-i-propyl sulfoneC4H10O2S
  2146 Methyl n-butyl sulfoneC5H12O2S
  2147 Methyl-t-butyl sulfoneC5H12O2S
  2148 Di-n-propyl sulfoneC6H14O2S
  2149 Ethyl-t-butyl sulfoneC6H14O2S
  2150 Diethoxy ethylthiomethaneC7H16O2S
  2151 Benzyl methyl sulfoneC8H10O2S
  2152 p-Tolyl methyl sulfone C8H10O2S
  2153 Di-i-butyl sulfoneC8H18O2S
  2154 Di-n-butyl sulfoneC8H18O2S
  2155 Di-tert-butyl sulfoneC8H18O2S
  2156 Diisobutyl sulfoneC8H18O2S
  2157 (E)-1-Methyl-4-(1-propenyl-sulfonyl)-benzeneC10H12O2S
  2158 1-Methyl-4-(1-methyl-ethenylsulfonyl) benzeneC10H12O2S
  2159 2-Butenyl p-tolyl sulfoneC11H14O2S
  2160 2-Methyl-2-propenyl p-tolyl sulfoneC11H14O2S
  2161 3-Butenyl p-tolyl sulfoneC11H14O2S
  2162 Diphenyl sulfoneC12H10O2S


ΔHf: -65.3 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
p-Tolyl methyl sulfone
 H=-65.27 HR=NIST
  C     0.02529576 +1   0.05475994 +1   0.01439253 +1
  C     1.41860127 +1   0.05753630 +1   0.04976991 +1
  C     2.11386383 +1   1.26300201 +1   0.02617775 +1
  C     1.41652011 +1   2.47470460 +1  -0.01978272 +1
  C     0.01944613 +1   2.46750442 +1  -0.03521673 +1
  C    -0.67325407 +1   1.25930176 +1  -0.01186211 +1
  S    -0.85332767 +1  -1.47402264 +1   0.02645191 +1
  O     0.00552491 +1  -2.47629490 +1   0.62371784 +1
  O    -2.18048072 +1  -1.22138647 +1   0.55002114 +1
  H     1.98159255 +1  -0.88164556 +1   0.11158841 +1
  H     3.20077848 +1   1.26368508 +1   0.05104001 +1
  H    -0.56003587 +1  -2.85523633 +1  -1.92804930 +1
  H    -0.52927272 +1   3.40621204 +1  -0.05897137 +1
  H    -1.76974322 +1   1.27362380 +1   0.00063020 +1
  C    -1.03192820 +1  -1.88959680 +1  -1.70329662 +1
  C     2.16968656 +1   3.75945020 +1  -0.03455204 +1
  H    -0.58631950 +1  -1.14892633 +1  -2.37304163 +1
  H    -2.09061312 +1  -1.98211372 +1  -1.98062337 +1
  H     1.52080457 +1   4.63653241 +1  -0.16259677 +1
  H     2.72105709 +1   3.90485891 +1   0.90843789 +1
  H     2.91036529 +1   3.78750464 +1  -0.84755669 +1