PM7 Accuracy

2-isopropyl-5-methylphenol    875 2-Isopropyl-5-methylphenol

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    #  Species Formula
   865 2-NonanoneC9H18O
   866 3,3,4,4-Tetramethyl-2-pentanoneC9H18O
   867 5-NonanoneC9H18O
   868 Di-tert-butyl ketoneC9H18O
   869 1-NonanolC9H20O
   870 Amyl-t-butyl etherC9H20O
   871 Butyl 1,1-dimethylpropyl etherC9H20O
   872 4-Phenyl-3-buten-2-oneC10H10O
   873 2-AdamantoneC10H14O
   874 2-Isopropyl-4-methylphenolC10H14O
   875 2-Isopropyl-5-methylphenol C10H14O
   876 2-Isopropyl-6-methylphenolC10H14O
   877 2-Methyl-5-isopropylphenolC10H14O
   878 3-Isopropyl-2-methylphenolC10H14O
   879 3-Methyl-2-isopropylphenolC10H14O
   880 3-Methyl-5-isopropylphenolC10H14O
   881 4-Isopropyl-2-methylphenolC10H14O
   882 4-Isopropyl-3-methylphenolC10H14O
   883 4-Methyl-3-isopropylphenolC10H14O
   884 m-tert-ButylphenolC10H14O
   885 o-sec-ButylphenolC10H14O


DHf: -44.1 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-5-methylphenol
 H=-44.12 HR=NIST
  C    -0.01170404  1  -0.00182774  1   0.02532883  1
  C     1.35010397  1   0.00258713  1   0.34036046  1
  C     2.04509207  1   1.20768120  1   0.27719458  1
  C     1.43641496  1   2.41911139  1  -0.08837576  1
  C     0.08108938  1   2.37958032  1  -0.40343000  1
  C    -0.64069782  1   1.18611093  1  -0.34644877  1
  C     2.51076543  1   4.05062233  1  -1.61616524  1
  C     1.52104753  1   4.83268511  1   0.57559447  1
  H    -1.69811346  1   1.18886001  1  -0.59447273  1
  H     3.04750643  1   3.24067612  1  -2.12462372  1
  O     3.37327970  1   1.27585262  1   0.56888564  1
  C    -0.77108083  1  -1.28353050  1   0.09046497  1
  H     1.84996827  1  -0.91455361  1   0.62712120  1
  C     2.24011942  1   3.68659285  1  -0.14914754  1
  H    -0.42826685  1   3.29724766  1  -0.69982475  1
  H     1.58101675  1   4.22500007  1  -2.16608203  1
  H     3.12241611  1   4.95523619  1  -1.69233044  1
  H     0.61925328  1   5.15125500  1   0.04381286  1
  H     1.22277028  1   4.52913351  1   1.58588951  1
  H     2.17313890  1   5.70741856  1   0.66967826  1
  H    -0.70428238  1  -1.73501776  1   1.09139721  1
  H    -0.37168514  1  -2.01789145  1  -0.62511219  1
  H    -1.83798867  1  -1.15943790  1  -0.13628978  1
  H     3.22845838  1   3.52640135  1   0.36037608  1
  H     3.73932802  1   0.39816116  1   0.83110229  1