PM7 Accuracy

2-isopropyl-6-methyl-pyrocatechol   1185 2-Isopropyl-6-methyl-pyrocatechol

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    #  Species Formula
  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 acidC10H12O2
  1185 2-Isopropyl-6-methyl-pyrocatechol C10H14O2
  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
  1195 Oxacyclododecan-2-oneC11H20O2


DHf: -90.6 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-Isopropyl-6-methyl-pyrocatechol
 H=-90.61 HR=NIST
  C    -0.01882676  1   0.01047084  1  -0.07299753  1
  C     1.33311251  1   0.04948499  1  -0.44297083  1
  C     2.07247127  1   1.22686198  1  -0.37955000  1
  C     1.50227606  1   2.42955934  1   0.05708133  1
  C     0.16014217  1   2.39524324  1   0.42407001  1
  C    -0.57868945  1   1.20491877  1   0.35389289  1
  C    -0.83005032  1  -1.25140558  1  -0.13804804  1
  C    -0.99279223  1  -1.69422905  1  -1.59840606  1
  C    -0.17145200  1  -2.35687667  1   0.69793092  1
  C     2.26649043  1   3.70020639  1   0.13415330  1
  O    -1.85973145  1   1.45307610  1   0.74951058  1
  O    -0.47733422  1   3.50677300  1   0.85460448  1
  H     1.81311377  1  -0.86418870  1  -0.78828712  1
  H     3.12034753  1   1.21614019  1  -0.67521783  1
  H    -1.85335789  1  -1.06832999  1   0.28286181  1
  H    -1.44360540  1  -0.90007840  1  -2.20515828  1
  H    -0.02693010  1  -1.93982758  1  -2.05404776  1
  H    -1.63085673  1  -2.58007844  1  -1.67670705  1
  H     0.79523623  1  -2.65892171  1   0.28033165  1
  H     0.01059642  1  -2.02121269  1   1.72562893  1
  H    -0.80305398  1  -3.25029213  1   0.74277031  1
  H     2.21076563  1   4.13419665  1   1.14614765  1
  H     1.84272589  1   4.45558166  1  -0.54863559  1
  H     3.32614342  1   3.57875040  1  -0.11909739  1
  H    -2.39202157  1   0.62424090  1   0.82650390  1
  H    -1.41319196  1   3.32302561  1   1.13050459  1