Accuracy

cysteine   2163 Cysteine

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    #  Species Formula
  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
  2163 Cysteine C3H7NO2S
  2164 MethionineC5H11NO2S
  2165 Sulfur trioxide (Geo)O3S
  2166 Sulfur trioxideO3S
  2167 HOSO2(-)HO3S
  2168 H2SO3H2O3S
  2169 Dimethyl sulfiteC2H6O3S
  2170 Dimethyl sulfite (Geo)C2H6O3S
  2171 (CH3O)(C2H5O)SOC3H8O3S
  2172 Diethyl sulfiteC4H10O3S
  2173 Dipropyl sulfiteC6H14O3S


ΔHf: -86.1 kcal/mol,     REF: Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
  
 PM7
Cysteine
 HR=PW91D H=-86.1
  H     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  N     1.00834669 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.46567401 +1  112.7066991 +1    0.0000000 +0     2     1     0
  C     1.52827456 +1  106.7224883 +1 -171.0708802 +1     3     2     1
  O     1.19821054 +1  128.3638152 +1  120.4326542 +1     4     3     2
  C     1.53892119 +1  116.0852827 +1   69.6167081 +1     3     2     1
  S     1.83431031 +1  109.4093764 +1  -67.5976046 +1     6     3     2
  H     1.00931768 +1  109.7576868 +1  126.1545620 +1     2     1     3
  H     1.10726666 +1  110.4783802 +1  172.1546942 +1     6     3     2
  H     1.10633228 +1  110.4290430 +1   54.8120256 +1     6     3     2
  H     1.13005157 +1  107.9774295 +1  -55.6849559 +1     3     2     1
  O     1.35825707 +1  109.9996404 +1  -61.9561608 +1     4     3     2
  H     0.98930438 +1  113.7843915 +1  178.5487903 +1    12     4     3
  H     1.33918752 +1   99.5346388 +1  158.0179692 +1     7     6     3