PM7 Accuracy

3-isopropyl benzoic acid   1183 3-Isopropyl benzoic acid

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    #  Species Formula
  1173 2,3-NaphthalenediolC10H8O2
  1174 1-Phenyl-1,3-butanedioneC10H10O2
  1175 2,3,4-Trimethylbenzoic acidC10H12O2
  1176 2,3,5-Trimethylbenzoic acidC10H12O2
  1177 2,3,6-Trimethylbenzoic acidC10H12O2
  1178 2,4,5-Trimethylbenzoic acidC10H12O2
  1179 2,4,6-Trimethylbenzoic acidC10H12O2
  1180 2-Isopropyl benzoic acidC10H12O2
  1181 2-Methyl-2-phenyl-1,3-dioxolaneC10H12O2
  1182 3,4,5-Trimethylbenzoic acidC10H12O2
  1183 3-Isopropyl benzoic acid C10H12O2
  1184 4-Isopropyl benzoic acidC10H12O2
  1185 2-Isopropyl-6-methyl-pyrocatecholC10H14O2
  1186 Cyclohexyl butanoateC10H18O2
  1187 Ethyl octanoateC10H20O2
  1188 1,10-DecanediolC10H22O2
  1189 1-Naphthoic acidC11H8O2
  1190 Isonaphthoic acidC11H8O2
  1191 2,3,4,5-Tetramethylbenzoic acidC11H14O2
  1192 2,3,4,6-Tetramethylbenzoic acidC11H14O2
  1193 2,3,5,6-Tetramethylbenzoic acidC11H14O2


DHf: -89.8 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
3-Isopropyl benzoic acid
 H=-89.75 HR=NIST
  C    -0.02902068  1   0.00483562  1  -0.09871149  1
  C     1.33924101  1  -0.01711924  1  -0.37310284  1
  C     2.02682774  1   1.18643590  1  -0.50286822  1
  C     1.35174101  1   2.39754748  1  -0.36106523  1
  C    -0.01763359  1   2.42072515  1  -0.08313162  1
  C    -0.70786328  1   1.21543159  1   0.05137708  1
  C    -0.80106237  1  -1.23775613  1   0.03892202  1
  O    -1.98324220  1  -1.36133673  1   0.23919786  1
  O    -0.01348499  1  -2.34111580  1  -0.08898752  1
  C    -0.72342216  1   3.74001518  1   0.08874585  1
  C    -1.03060167  1   3.95708234  1   1.57659771  1
  C    -2.00675633  1   3.79195134  1  -0.74905899  1
  H     1.86318645  1  -0.96888957  1  -0.48381924  1
  H     3.09448038  1   1.18070022  1  -0.71562417  1
  H     1.90051630  1   3.33270308  1  -0.46694945  1
  H    -1.77869869  1   1.21151109  1   0.27417787  1
  H    -0.51691885  1  -3.18739336  1   0.00130643  1
  H    -0.05428569  1   4.56985513  1  -0.25670621  1
  H    -0.11457310  1   3.93336079  1   2.17800685  1
  H    -1.69841445  1   3.18049174  1   1.96735768  1
  H    -1.51424628  1   4.92473406  1   1.74465359  1
  H    -2.76804969  1   3.09613095  1  -0.37769966  1
  H    -1.80661307  1   3.53230082  1  -1.79544179  1
  H    -2.44786328  1   4.79423276  1  -0.73345790  1