PM7 Accuracy

thioxanthone   2137 Thioxanthone

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    #  Species Formula
  2127 Ethyne sulfenic acidC2H2OS
  2128 Thiolacetic acidC2H4OS
  2129 Dimethyl sulfoxideC2H6OS
  2130 Dimethyl sulfoxide (Geo)C2H6OS
  2131 S-EthylthioacetateC4H8OS
  2132 Diethyl sulfoxideC4H10OS
  2133 Benzenesulfenic acidC6H6OS
  2134 Dipropyl sulfoxideC6H14OS
  2135 PhenoxathiinC12H8OS
  2136 Diphenyl sulfoxideC12H10OS
  2137 Thioxanthone C13H8OS
  2138 Bis-diethylamine sulfoxideC8H20N2OS
  2139 Sulfur dioxide (Geo)O2S
  2140 Sulfur dioxideO2S
  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


DHf: 22.5 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
Thioxanthone
 H=22.5 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.38886241  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.39685586  1  119.7394384  1    0.0000000  0     2     1     0
  C     1.39066381  1  120.3401583  1   -0.0131118  1     3     2     1
  C     1.39865429  1  119.6497586  1    0.0046228  1     4     3     2
  C     1.40269316  1  120.5005883  1   -0.0042759  1     1     2     3
  C     1.47898937  1  116.8020348  1 -179.9867875  1     6     1     2
  S     1.75530382  1  116.4303523  1 -179.9962865  1     5     4     3
  C     1.75535167  1  105.0836878  1 -179.9841018  1     8     5     4
  C     1.47894899  1  120.9220838  1 -179.9947848  1     7     6     1
  C     1.40269652  1  116.8003738  1 -179.9848225  1    10     7     6
  C     1.38871562  1  120.4675749  1 -179.9890552  1    11    10     7
  C     1.39666684  1  119.7581269  1    0.0058413  1    12    11    10
  C     1.39858954  1  116.4156223  1 -179.9993713  1     9     8     5
  O     1.21436397  1  119.5374603  1    0.0009026  1     7     6     1
  H     1.09601930  1  120.4181622  1 -179.9991462  1     1     2     3
  H     1.08835661  1  120.2069434  1  179.9993264  1     2     1     6
  H     1.08999174  1  119.8113761  1  179.9980418  1     3     2     1
  H     1.09097875  1  119.2188267  1 -179.9972028  1     4     3     2
  H     1.09598013  1  119.0821703  1    0.0050744  1    11    10     7
  H     1.08839528  1  120.1877697  1 -179.9942487  1    12    11    10
  H     1.08994530  1  119.8221408  1  179.9982541  1    13    12    11
  H     1.09098829  1  121.1442140  1    0.0224981  1    14     9     8