PM7 Accuracy

2,5-dimethylbenzoic acid   1162 2,5-Dimethylbenzoic acid

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    #  Species Formula
  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 acidC8H8O2
  1159 1,3-Dioxolane-2-phenylC9H10O2
  1160 2,3-Dimethylbenzoic acidC9H10O2
  1161 2,4-Dimethylbenzoic acidC9H10O2
  1162 2,5-Dimethylbenzoic acid C9H10O2
  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
  1169 Methyl 4-methylbenzoateC9H10O2
  1170 1,2-NaphthalenediolC10H8O2
  1171 1,3-NaphthalenediolC10H8O2
  1172 1,4-NaphthalenediolC10H8O2


DHf: -83.9 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
2,5-Dimethylbenzoic acid
 H=-83.91 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.39926648  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.39184325  1  120.3641819  1    0.0000000  0     2     1     0
  C     1.39973317  1  119.3040582  1    0.0198106  1     3     2     1
  C     1.38849399  1  120.4431920  1   -0.0136382  1     4     3     2
  C     1.40207984  1  120.4247979  1   -0.0123438  1     1     2     3
  C     1.46725766  1  119.5508376  1  179.9789456  1     1     2     3
  O     1.36412434  1  111.7854810  1    0.0687759  1     7     1     2
  O     1.20636808  1  129.2049127  1 -179.9304986  1     7     1     2
  C     1.48595242  1  121.6673313  1  179.9786280  1     6     1     2
  C     1.49004055  1  120.7928951  1  179.9744762  1     3     2     1
  H     1.09349223  1  119.7165159  1  179.9920372  1     2     1     6
  H     1.08954713  1  119.6511863  1  179.9881923  1     4     3     2
  H     1.08869175  1  119.7320564  1 -179.9954045  1     5     4     3
  H     0.98896030  1  112.8722181  1 -179.9984990  1     8     7     1
  H     1.10448783  1  111.4738735  1  -58.7022660  1    10     6     1
  H     1.09652809  1  113.3936452  1  179.9162648  1    10     6     1
  H     1.10449906  1  111.4953615  1   58.5206504  1    10     6     1
  H     1.10004316  1  111.4368012  1  121.4392164  1    11     3     2
  H     1.09884264  1  112.7561502  1    1.2805622  1    11     3     2
  H     1.10020146  1  111.3635576  1 -118.8461196  1    11     3     2