PM7 Accuracy

2,3,6-trimethylbenzoic acid   1177 2,3,6-Trimethylbenzoic acid

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    #  Species Formula
  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
  1174 1-Phenyl-1,3-butanedioneC10H10O2
  1175 2,3,4-Trimethylbenzoic acidC10H12O2
  1176 2,3,5-Trimethylbenzoic acidC10H12O2
  1177 2,3,6-Trimethylbenzoic acid C10H12O2
  1178 2,4,5-Trimethylbenzoic acidC10H12O2
  1179 2,4,6-Trimethylbenzoic acidC10H12O2
  1180 2-Isopropyl benzoic acidC10H12O2
  1181 2-Methyl-2-phenyl-1,3-dioxolaneC10H12O2
  1182 3,4,5-Trimethylbenzoic acidC10H12O2
  1183 3-Isopropyl benzoic acidC10H12O2
  1184 4-Isopropyl benzoic acidC10H12O2
  1185 2-Isopropyl-6-methyl-pyrocatecholC10H14O2
  1186 Cyclohexyl butanoateC10H18O2
  1187 Ethyl octanoateC10H20O2


DHf: -88.7 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
2,3,6-Trimethylbenzoic acid
 H=-88.72 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.40121240  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.40147485  1  118.9418431  1    0.0000000  0     2     1     0
  C     1.39677376  1  119.4493720  1    1.4161573  1     3     2     1
  C     1.39068335  1  121.1147916  1   -0.7022337  1     4     3     2
  C     1.39841059  1  121.6014721  1   -1.1772030  1     1     2     3
  C     1.47248613  1  118.7553613  1  179.7902351  1     1     2     3
  O     1.36216182  1  111.0845113  1 -113.9290368  1     7     1     2
  O     1.20404269  1  129.0584107  1   65.7339652  1     7     1     2
  C     1.49036945  1  119.0645676  1  179.3261786  1     2     1     6
  C     1.48926115  1  120.8570283  1 -179.4110559  1     6     1     2
  C     1.49193456  1  121.4576509  1 -178.8851360  1     3     2     1
  H     1.09020616  1  119.5628336  1  179.2397797  1     4     3     2
  H     1.08761338  1  119.8755466  1  179.9443147  1     5     4     3
  H     0.98804756  1  113.3915547  1  179.1715219  1     8     7     1
  H     1.10091465  1  111.2621641  1   66.4684247  1    10     2     1
  H     1.10511435  1  111.1748054  1  -52.7548940  1    10     2     1
  H     1.09678230  1  113.6608637  1 -172.7448673  1    10     2     1
  H     1.10076160  1  111.5678484  1   60.7539502  1    11     6     1
  H     1.10379052  1  111.0226350  1  -58.6382451  1    11     6     1
  H     1.09787789  1  112.9116530  1 -178.6728202  1    11     6     1
  H     1.09806203  1  112.6620147  1  177.4302346  1    12     3     2
  H     1.10036930  1  111.4286349  1   57.5615497  1    12     3     2
  H     1.10060011  1  111.3506424  1  -62.6529777  1    12     3     2