PM7 Accuracy

2,4,5-trimethylbenzoic acid   1178 2,4,5-Trimethylbenzoic acid

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    #  Species Formula
  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 acidC10H12O2
  1178 2,4,5-Trimethylbenzoic acid C10H12O2
  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
  1188 1,10-DecanediolC10H22O2


DHf: -92.3 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
2,4,5-Trimethylbenzoic acid
 H=-92.30 HR=NIST
  C    -0.01923374  1   0.00869947  1  -0.06485174  1
  C     1.37992581  1   0.01889591  1  -0.03179909  1
  C     2.08315064  1   1.21813801  1   0.00427033  1
  C     1.37264214  1   2.43099313  1   0.00285215  1
  C    -0.02038156  1   2.41863472  1  -0.02531195  1
  C    -0.73233463  1   1.21571827  1  -0.05737159  1
  C    -0.73282852  1  -1.26925059  1  -0.10885454  1
  O     0.12758266  1  -2.32742215  1  -0.16806921  1
  O    -1.92050096  1  -1.48273919  1  -0.10044182  1
  C     3.57311976  1   1.20021242  1   0.04444421  1
  C    -2.21841687  1   1.23974840  1  -0.08294568  1
  C     2.09897764  1   3.73240842  1   0.02737266  1
  H     1.92461970  1  -0.93021691  1  -0.03490924  1
  H    -0.56626998  1   3.36023086  1  -0.02280570  1
  H    -0.33734177  1  -3.19891915  1  -0.19989997  1
  H     4.00575948  1   1.71766695  1  -0.82450625  1
  H     3.98277066  1   0.18033197  1   0.04469251  1
  H     3.95665527  1   1.69792241  1   0.94771725  1
  H    -2.63897377  1   2.25189466  1  -0.05853289  1
  H    -2.64596663  1   0.68251062  1   0.76956210  1
  H    -2.61464305  1   0.73759796  1  -0.98359926  1
  H     1.42423759  1   4.59827471  1   0.05736043  1
  H     2.73307162  1   3.84932208  1  -0.86526040  1
  H     2.75880122  1   3.80785355  1   0.90469554  1