PM7 Accuracy

2,3,5-trimethylbenzoic acid   1176 2,3,5-Trimethylbenzoic acid

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    #  Species Formula
  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
  1174 1-Phenyl-1,3-butanedioneC10H10O2
  1175 2,3,4-Trimethylbenzoic acidC10H12O2
  1176 2,3,5-Trimethylbenzoic acid C10H12O2
  1177 2,3,6-Trimethylbenzoic acidC10H12O2
  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


DHf: -91.3 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
2,3,5-Trimethylbenzoic acid
 H=-91.35 HR=NIST
  C     0.12772247  1  -0.07059275  1  -0.10659337  1
  C     1.50878914  1   0.00628713  1   0.12189743  1
  C     2.10553249  1   1.27668554  1   0.20590143  1
  C     1.32309353  1   2.42328182  1   0.08537567  1
  C    -0.05622388  1   2.33725306  1  -0.12501947  1
  C    -0.65140978  1   1.08409083  1  -0.22584306  1
  C    -0.53004921  1  -1.37948587  1  -0.22165491  1
  O    -1.76594462  1  -1.26772808  1  -0.78878667  1
  O    -0.13133199  1  -2.47059000  1   0.10200202  1
  C     2.30513348  1  -1.24047292  1   0.27883732  1
  C    -0.87167897  1   3.57914685  1  -0.24514158  1
  C     3.57423286  1   1.43075416  1   0.42235799  1
  H     1.78833233  1   3.40594603  1   0.15712514  1
  H    -1.72711133  1   0.99908646  1  -0.39799644  1
  H    -2.22920671  1  -2.13684631  1  -0.87507854  1
  H     2.19159227  1  -1.90912769  1  -0.59092491  1
  H     1.95136616  1  -1.82645140  1   1.14735526  1
  H     3.37836950  1  -1.07371619  1   0.41965093  1
  H    -0.70208166  1   4.25837624  1   0.60284205  1
  H    -1.95071633  1   3.37342661  1  -0.28121185  1
  H    -0.62113706  1   4.13385613  1  -1.16192707  1
  H     3.89095870  1   2.48202186  1   0.43176305  1
  H     4.15273762  1   0.93463054  1  -0.37181048  1
  H     3.88822571  1   0.99760216  1   1.38381905  1