PM7 Accuracy

2,6-dimethyl-4-heptanone    864 2,6-Dimethyl-4-heptanone

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    #  Species Formula
   854 Benzyl methyl ketoneC9H10O
   855 2(-1-Methylethyl)-phenolC9H12O
   856 2,4,6-Trimethyl phenolC9H12O
   857 3(-1-Methylethyl)-phenolC9H12O
   858 4-(-1-Methylethyl)-phenolC9H12O
   859 2,6,6-Trimethyl-2-cyclohexen-1-oneC9H14O
   860 Bicycle[3.3.1]nonan-9-one -check -3-oneC9H14O
   861 cis Octahydro-2H-inden-2-oneC9H14O
   862 trans Octahydro-2H-inden-2-oneC9H14O
   863 CyclononanoneC9H16O
   864 2,6-Dimethyl-4-heptanone C9H18O
   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


DHf: -85.5 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
2,6-Dimethyl-4-heptanone
 H=-85.49 HR=NIST
  C     0.29515217  1   0.44866613  1  -0.22211635  1
  C     1.28418460  1  -0.24162687  1   0.72333096  1
  C     2.07099107  1   0.80191217  1   1.53890423  1
  C     1.13812000  1   1.55053367  1   2.45895416  1
  C     1.11716609  1   3.05677801  1   2.36022420  1
  C     1.44078421  1   3.68010347  1   3.73126996  1
  C     2.88116278  1   3.35523646  1   4.14140039  1
  C     1.23791135  1   5.19810075  1   3.66979470  1
  C     2.26050589  1  -1.11367390  1  -0.07314874  1
  O     0.43495678  1   0.96600059  1   3.24545797  1
  H     0.79969229  1   1.13476998  1  -0.90946531  1
  H    -0.45363026  1   1.02256494  1   0.33590287  1
  H    -0.24585852  1  -0.28550108  1  -0.82981352  1
  H     0.71275172  1  -0.88910664  1   1.43637188  1
  H     2.84124604  1   0.29153246  1   2.15410799  1
  H     2.62395063  1   1.47838940  1   0.86439873  1
  H     1.81589877  1   3.43495977  1   1.59400808  1
  H     0.10600976  1   3.37569398  1   2.03247776  1
  H     0.74012449  1   3.24799683  1   4.49075238  1
  H     3.02692324  1   2.27527555  1   4.25868402  1
  H     3.60433094  1   3.71453349  1   3.40245191  1
  H     3.13285442  1   3.82143377  1   5.10073606  1
  H     1.89019995  1   5.66394608  1   2.92411678  1
  H     0.20395679  1   5.45488292  1   3.41616237  1
  H     1.46216388  1   5.66377254  1   4.63609901  1
  H     2.86140832  1  -0.51737283  1  -0.76813186  1
  H     2.95067352  1  -1.64893146  1   0.58777529  1
  H     1.72517398  1  -1.86490345  1  -0.66432357  1