PM7 Accuracy

2-ethylbenzoic acid   1164 2-Ethylbenzoic acid

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    #  Species Formula
  1154 1,7-HeptanediolC7H16O2
  1155 m-Methylbenzoic acidC8H8O2
  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 acid C9H10O2
  1165 3,4-Dimethylbenzoic acidC9H10O2
  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


DHf: -81.4 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-Ethylbenzoic acid
 H=-81.43 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.39731479  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.40046982  1  118.6671270  1    0.0000000  0     2     1     0
  C     1.39037919  1  120.6250765  1   -0.0268706  1     3     2     1
  C     1.39588355  1  120.2911529  1    0.4341890  1     4     3     2
  C     1.38986237  1  119.6657923  1   -0.1459412  1     5     4     3
  C     1.47245419  1  122.7606768  1 -179.4755740  1     1     2     3
  O     1.36082415  1  111.8646888  1  -54.9293062  1     7     1     2
  O     1.20394822  1  128.0583673  1 -177.9706977  1     7     1     8
  C     1.49758060  1  122.2086816  1  177.9851255  1     2     1     3
  C     1.53020883  1  109.8080889  1  -83.5279960  1    10     2     1
  H     1.08853580  1  119.5553621  1  179.8678338  1     3     2     4
  H     1.08967942  1  119.8993853  1  179.8456404  1     4     3     5
  H     1.08792019  1  120.1549401  1  179.7407156  1     5     4     6
  H     1.09215239  1  120.2105158  1  179.1529026  1     6     5     4
  H     0.98976820  1  113.1664955  1 -178.3641550  1     8     7     1
  H     1.10936259  1  110.9359867  1 -121.9102270  1    10     2    11
  H     1.11161439  1  111.2368094  1 -115.7462121  1    10     2    17
  H     1.09634823  1  111.4940053  1  -60.6910350  1    11    10     2
  H     1.09588746  1  111.1645563  1 -120.1894948  1    11    10    19
  H     1.09753634  1  111.4987530  1 -119.9164427  1    11    10    20