Accuracy

3-isopropyl benzoic acid   1179 3-Isopropyl benzoic acid

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    #  Species Formula
  1169 2,3-NaphthalenediolC10H8O2
  1170 1-Phenyl-1,3-butanedioneC10H10O2
  1171 2,3,4-Trimethylbenzoic acidC10H12O2
  1172 2,3,5-Trimethylbenzoic acidC10H12O2
  1173 2,3,6-Trimethylbenzoic acidC10H12O2
  1174 2,4,5-Trimethylbenzoic acidC10H12O2
  1175 2,4,6-Trimethylbenzoic acidC10H12O2
  1176 2-Isopropyl benzoic acidC10H12O2
  1177 2-Methyl-2-phenyl-1,3-dioxolaneC10H12O2
  1178 3,4,5-Trimethylbenzoic acidC10H12O2
  1179 3-Isopropyl benzoic acid C10H12O2
  1180 4-Isopropyl benzoic acidC10H12O2
  1181 2-Isopropyl-6-methyl-pyrocatecholC10H14O2
  1182 Cyclohexyl butanoateC10H18O2
  1183 Ethyl octanoateC10H20O2
  1184 1,10-DecanediolC10H22O2
  1185 1-Naphthoic acidC11H8O2
  1186 Isonaphthoic acidC11H8O2
  1187 2,3,4,5-Tetramethylbenzoic acidC11H14O2
  1188 2,3,4,6-Tetramethylbenzoic acidC11H14O2
  1189 2,3,5,6-Tetramethylbenzoic acidC11H14O2


ΔHf: -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