PM7 Accuracy

p-methylbenzoic acid   1158 p-Methylbenzoic acid

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    #  Species Formula
  1148 Ethyl 2-methylbutanoateC7H14O2
  1149 Ethyl 3-methylbutanoateC7H14O2
  1150 Ethyl pentanoateC7H14O2
  1151 Methyl 3,3-dimethylbutanoateC7H14O2
  1152 Methyl hexanoateC7H14O2
  1153 1,3-DiethoxypropaneC7H16O2
  1154 1,7-HeptanediolC7H16O2
  1155 m-Methylbenzoic acidC8H8O2
  1156 Methyl benzoateC8H8O2
  1157 o-Methylbenzoic acidC8H8O2
  1158 p-Methylbenzoic acid C8H8O2
  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 acidC9H10O2
  1167 3-Ethylbenzoic acidC9H10O2
  1168 4-Ethylbenzoic acidC9H10O2


DHf: -79.0 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
p-Methylbenzoic acid
 H=-78.97 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.39903196  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.38920418  1  119.7646882  1    0.0000000  0     2     1     0
  C     1.39999959  1  120.0988724  1    0.0142281  1     3     2     1
  C     1.39774753  1  119.8892824  1   -0.0138740  1     4     3     2
  C     1.39606098  1  120.3782310  1   -0.0216793  1     1     2     3
  C     1.46640683  1  118.0086984  1  179.9773433  1     1     2     3
  O     1.36234517  1  111.9442473  1 -179.4936473  1     7     1     2
  O     1.20566440  1  128.1739872  1    0.4961823  1     7     1     2
  C     1.48955053  1  119.5679970  1 -179.9707762  1     4     3     2
  H     1.09398474  1  119.6684164  1  179.9828810  1     2     1     6
  H     1.08785291  1  119.9959960  1 -179.9806842  1     3     2     1
  H     1.08776440  1  120.0794192  1  179.9941724  1     5     4     3
  H     1.09322019  1  120.1070173  1  179.9943069  1     6     1     2
  H     0.98913165  1  112.9544849  1  179.9988466  1     8     7     1
  H     1.10096782  1  111.3717704  1  -59.2596051  1    10     4     3
  H     1.09838236  1  113.0455295  1 -179.6276700  1    10     4     3
  H     1.10101007  1  111.3296913  1   60.0363779  1    10     4     3