PM7 Accuracy

2,6-dimethylbenzoic acid   1163 2,6-Dimethylbenzoic acid

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    #  Species Formula
  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 acidC9H10O2
  1161 2,4-Dimethylbenzoic acidC9H10O2
  1162 2,5-Dimethylbenzoic acidC9H10O2
  1163 2,6-Dimethylbenzoic acid C9H10O2
  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
  1171 1,3-NaphthalenediolC10H8O2
  1172 1,4-NaphthalenediolC10H8O2
  1173 2,3-NaphthalenediolC10H8O2


DHf: -81.6 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
2,6-Dimethylbenzoic acid
 H=--81.64 HR=NIST
  C    -0.00107024  1   0.00055094  1  -0.00215009  1
  C     1.39708629  1   0.01715439  1  -0.04214898  1
  C     2.06154412  1   1.24595581  1  -0.04633130  1
  C     1.33426496  1   2.43264587  1  -0.00519867  1
  C    -0.05765087  1   2.40943463  1   0.03916359  1
  C    -0.73728474  1   1.18965179  1   0.04176226  1
  C    -0.71523497  1  -1.28666817  1  -0.03126448  1
  O    -0.79924806  1  -1.82143402  1   1.21761122  1
  O    -1.19546043  1  -1.86520777  1  -0.97047425  1
  C     2.16744700  1  -1.25671976  1  -0.08700562  1
  C    -2.22541096  1   1.15509633  1   0.09174362  1
  H     3.14788944  1   1.27536687  1  -0.08110182  1
  H     1.85874345  1   3.38802901  1  -0.00782741  1
  H    -0.61541494  1   3.34232559  1   0.07201240  1
  H    -1.28289287  1  -2.68381119  1   1.24378802  1
  H     1.92092488  1  -1.84461534  1  -0.98612148  1
  H     3.25426487  1  -1.09841671  1  -0.09701657  1
  H     1.94389937  1  -1.89087215  1   0.78704373  1
  H    -2.64472198  1   0.56702987  1  -0.74220566  1
  H    -2.58280987  1   0.69229971  1   1.02543548  1
  H    -2.67735180  1   2.15434987  1   0.03533263  1