Accuracy

2-ethylbenzoic acid   1160 2-Ethylbenzoic acid

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    #  Species Formula
  1150 1,7-HeptanediolC7H16O2
  1151 m-Methylbenzoic acidC8H8O2
  1152 Methyl benzoateC8H8O2
  1153 o-Methylbenzoic acidC8H8O2
  1154 p-Methylbenzoic acidC8H8O2
  1155 1,3-Dioxolane-2-phenylC9H10O2
  1156 2,3-Dimethylbenzoic acidC9H10O2
  1157 2,4-Dimethylbenzoic acidC9H10O2
  1158 2,5-Dimethylbenzoic acidC9H10O2
  1159 2,6-Dimethylbenzoic acidC9H10O2
  1160 2-Ethylbenzoic acid C9H10O2
  1161 3,4-Dimethylbenzoic acidC9H10O2
  1162 3,5-Dimethylbenzoic acidC9H10O2
  1163 3-Ethylbenzoic acidC9H10O2
  1164 4-Ethylbenzoic acidC9H10O2
  1165 Methyl 4-methylbenzoateC9H10O2
  1166 1,2-NaphthalenediolC10H8O2
  1167 1,3-NaphthalenediolC10H8O2
  1168 1,4-NaphthalenediolC10H8O2
  1169 2,3-NaphthalenediolC10H8O2
  1170 1-Phenyl-1,3-butanedioneC10H10O2


ΔHf: -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