PM7 Accuracy

3,5-dimethylbenzoic acid   1166 3,5-Dimethylbenzoic acid

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    #  Species Formula
  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 acidC9H10O2
  1164 2-Ethylbenzoic acidC9H10O2
  1165 3,4-Dimethylbenzoic acidC9H10O2
  1166 3,5-Dimethylbenzoic acid C9H10O2
  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


DHf: -87.1 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
3,5-Dimethylbenzoic acid
 H=-87.12 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.39478088  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.39537209  1  119.4357168  1    0.0000000  0     2     1     0
  C     1.39789725  1  119.8135256  1    0.0097112  1     3     2     1
  C     1.39521893  1  120.5796120  1   -0.0126252  1     4     3     2
  C     1.39468169  1  120.9301412  1   -0.0003266  1     1     2     3
  C     1.47103810  1  121.3840693  1  179.9868420  1     1     2     3
  O     1.36161112  1  111.9555925  1    0.2449685  1     7     1     2
  O     1.20532127  1  128.1064636  1 -179.7618351  1     7     1     2
  C     1.49021255  1  120.8082600  1  179.9672972  1     5     4     3
  C     1.49042020  1  120.4904852  1 -179.9981489  1     3     2     1
  H     1.09139540  1  120.1323615  1  179.9979283  1     2     1     6
  H     1.08851490  1  119.5230090  1  179.9866149  1     4     3     2
  H     1.09225991  1  119.9630039  1  179.9943842  1     6     1     2
  H     0.98945326  1  112.9238576  1  179.9970902  1     8     7     1
  H     1.10091641  1  111.3479751  1  121.2268540  1    10     5     4
  H     1.09779776  1  112.9445412  1    0.8989516  1    10     5     4
  H     1.10100536  1  111.2922466  1 -119.4045381  1    10     5     4
  H     1.10026222  1  111.3764444  1  120.5632762  1    11     3     2
  H     1.09891255  1  112.8009381  1    0.3638874  1    11     3     2
  H     1.10031836  1  111.3594240  1 -119.8319509  1    11     3     2