PM7 Accuracy

4-isopropyl benzoic acid   1184 4-Isopropyl benzoic acid

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    #  Species Formula
  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 acidC10H12O2
  1184 4-Isopropyl benzoic acid C10H12O2
  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
  1194 p-tert-Butyl benzoic acidC11H14O2


DHf: -91.5 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
4-Isopropyl benzoic acid
 H=-91.47 HR=NIST
  C    -0.00210438  1   0.00596595  1  -0.06161329  1
  C     1.35104074  1   0.03725124  1  -0.40438514  1
  C     2.02946442  1   1.25164384  1  -0.42120520  1
  C     1.36565196  1   2.43639926  1  -0.09021899  1
  C     0.00918495  1   2.39738436  1   0.24957422  1
  C    -0.67525999  1   1.18768379  1   0.26225394  1
  C    -0.76078016  1  -1.24910582  1  -0.02795121  1
  O    -1.93646185  1  -1.40237950  1   0.19106229  1
  O     0.02864788  1  -2.32976451  1  -0.28246769  1
  C     2.07742252  1   3.76458068  1  -0.11623168  1
  C     2.23580957  1   4.21263308  1  -1.57542397  1
  C     3.43894532  1   3.68673546  1   0.58287446  1
  H     1.87376068  1  -0.88869871  1  -0.65840037  1
  H     3.08231404  1   1.27677123  1  -0.69487033  1
  H    -0.51591263  1   3.31630441  1   0.50325997  1
  H    -1.73656871  1   1.15368908  1   0.52399216  1
  H    -0.46744096  1  -3.18508672  1  -0.25756645  1
  H     1.45885518  1   4.53007180  1   0.42195490  1
  H     1.26240821  1   4.29456725  1  -2.07368064  1
  H     2.83939011  1   3.50320012  1  -2.15198348  1
  H     2.72462108  1   5.19122647  1  -1.63786679  1
  H     4.15167277  1   3.07070598  1   0.02422242  1
  H     3.34685297  1   3.25560715  1   1.58684677  1
  H     3.88521797  1   4.68200758  1   0.68966721  1