PM7 Accuracy

m-methylbenzoic acid   1155 m-Methylbenzoic acid

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    #  Species Formula
  1145 (2a,4a,6b)-2,4,6-Trimethyl-1,3-dioxaneC7H14O2
  1146 1,1-DimethoxycyclopentaneC7H14O2
  1147 1,1-Dimethylpropyl acetateC7H14O2
  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 acid C8H8O2
  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


DHf: -78.4 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
m-Methylbenzoic acid
 H=-78.37 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.39677190  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.39245827  1  119.3912319  1    0.0000000  0     2     1     0
  C     1.39290396  1  120.0995063  1    0.0223489  1     3     2     1
  C     1.39858671  1  120.4673991  1   -0.0025007  1     4     3     2
  C     1.39503737  1  120.8002313  1   -0.0151805  1     1     2     3
  C     1.47014812  1  117.8574940  1  179.9833960  1     1     2     3
  O     1.36158054  1  111.9119943  1 -176.8568662  1     7     1     2
  O     1.20527115  1  128.1121138  1    3.0865622  1     7     1     2
  C     1.49005677  1  119.8508273  1 -179.9516623  1     5     4     3
  H     1.09277879  1  119.9408687  1  179.9321547  1     2     1     6
  H     1.08884390  1  119.9090249  1 -179.9877866  1     3     2     1
  H     1.08911709  1  119.8445685  1  179.9957038  1     4     3     2
  H     1.09218586  1  120.0422076  1  179.9410859  1     6     1     2
  H     0.98965029  1  112.9620686  1  179.9903243  1     8     7     1
  H     1.10029136  1  111.4782418  1  -58.1270312  1    10     5     4
  H     1.09894592  1  112.8429043  1 -178.3513120  1    10     5     4
  H     1.10049313  1  111.3511290  1   61.5120895  1    10     5     4