Accuracy

2,6-dimethylbenzoic acid   1159 2,6-Dimethylbenzoic acid

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    #  Species Formula
  1149 1,3-DiethoxypropaneC7H16O2
  1150 1,7-HeptanediolC7H16O2
  1151 m-Methylbenzoic acidC8H8O2
  1152 Methyl benzoateC8H8O2
  1153 o-Methylbenzoic acidC8H8O2
  1154 p-Methylbenzoic acidC8H8O2
  1155 1,3-Dioxolane-2-phenylC9H10O2
  1156 2,3-Dimethylbenzoic acidC9H10O2
  1157 2,4-Dimethylbenzoic acidC9H10O2
  1158 2,5-Dimethylbenzoic acidC9H10O2
  1159 2,6-Dimethylbenzoic acid C9H10O2
  1160 2-Ethylbenzoic acidC9H10O2
  1161 3,4-Dimethylbenzoic acidC9H10O2
  1162 3,5-Dimethylbenzoic acidC9H10O2
  1163 3-Ethylbenzoic acidC9H10O2
  1164 4-Ethylbenzoic acidC9H10O2
  1165 Methyl 4-methylbenzoateC9H10O2
  1166 1,2-NaphthalenediolC10H8O2
  1167 1,3-NaphthalenediolC10H8O2
  1168 1,4-NaphthalenediolC10H8O2
  1169 2,3-NaphthalenediolC10H8O2


ΔHf: -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