PM7 Accuracy

2,3-dimethylbenzoic acid   1160 2,3-Dimethylbenzoic acid

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    #  Species Formula
  1150 Ethyl pentanoateC7H14O2
  1151 Methyl 3,3-dimethylbutanoateC7H14O2
  1152 Methyl hexanoateC7H14O2
  1153 1,3-DiethoxypropaneC7H16O2
  1154 1,7-HeptanediolC7H16O2
  1155 m-Methylbenzoic acidC8H8O2
  1156 Methyl benzoateC8H8O2
  1157 o-Methylbenzoic acidC8H8O2
  1158 p-Methylbenzoic acidC8H8O2
  1159 1,3-Dioxolane-2-phenylC9H10O2
  1160 2,3-Dimethylbenzoic acid C9H10O2
  1161 2,4-Dimethylbenzoic acidC9H10O2
  1162 2,5-Dimethylbenzoic acidC9H10O2
  1163 2,6-Dimethylbenzoic acidC9H10O2
  1164 2-Ethylbenzoic acidC9H10O2
  1165 3,4-Dimethylbenzoic acidC9H10O2
  1166 3,5-Dimethylbenzoic acidC9H10O2
  1167 3-Ethylbenzoic acidC9H10O2
  1168 4-Ethylbenzoic acidC9H10O2
  1169 Methyl 4-methylbenzoateC9H10O2
  1170 1,2-NaphthalenediolC10H8O2


DHf: -82.7 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
2,3-Dimethylbenzoic acid
 H=-82.65 HR=NIST
  C     0.13936080  1  -0.10158943  1   0.16087838  1
  C     1.51081535  1  -0.00486674  1  -0.13277053  1
  C     2.10714025  1   1.26648208  1  -0.15816722  1
  C     1.33100483  1   2.40244786  1   0.08470300  1
  C    -0.03043789  1   2.29711241  1   0.35739539  1
  C    -0.62693632  1   1.04318468  1   0.39973448  1
  C    -0.51168853  1  -1.41648035  1   0.22604817  1
  O    -1.81262233  1  -1.31309429  1   0.62533204  1
  O    -0.06216546  1  -2.51046338  1  -0.01121822  1
  C     2.28772081  1  -1.24211315  1  -0.41113103  1
  C     3.55844040  1   1.47928581  1  -0.43609966  1
  H     1.79743682  1   3.38765304  1   0.05939827  1
  H    -0.62258911  1   3.19137786  1   0.53818299  1
  H    -1.69466663  1   0.95348594  1   0.61917361  1
  H    -2.26826015  1  -2.18911963  1   0.67892648  1
  H     1.84976942  1  -1.81073331  1  -1.25192009  1
  H     3.34025771  1  -1.06478228  1  -0.66191310  1
  H     2.27088721  1  -1.93221514  1   0.45073158  1
  H     4.12032455  1   0.54757529  1  -0.58822580  1
  H     4.04952592  1   2.00687701  1   0.39538194  1
  H     3.70379832  1   2.08734227  1  -1.34167186  1