PM7 Accuracy

di-tert-butyl ketone    868 Di-tert-butyl ketone

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    #  Species Formula
   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-heptanoneC9H18O
   865 2-NonanoneC9H18O
   866 3,3,4,4-Tetramethyl-2-pentanoneC9H18O
   867 5-NonanoneC9H18O
   868 Di-tert-butyl ketone C9H18O
   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-methylphenolC10H14O
   876 2-Isopropyl-6-methylphenolC10H14O
   877 2-Methyl-5-isopropylphenolC10H14O
   878 3-Isopropyl-2-methylphenolC10H14O


DHf: -82.7 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
Di-tert-butyl ketone
 H=-82.65 HR=NIST
  O     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.20851214  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.53704687  1  117.6340491  1    0.0000000  0     2     1     0
  C     1.52939048  1  113.2529073  1  140.2174618  1     3     2     1
  C     1.53359402  1  107.7051810  1  122.9832824  1     3     2     4
  C     1.53898827  1  107.5503324  1  117.4070788  1     3     2     5
  C     1.53714586  1  117.5982213  1 -179.9973599  1     2     1     3
  C     1.52930480  1  113.2718513  1  140.2767256  1     7     2     1
  C     1.53365583  1  107.7000823  1  123.0377607  1     7     2     8
  C     1.53893300  1  107.5540196  1  117.4256007  1     7     2     9
  H     1.09625317  1  111.4416023  1  -58.9314249  1     4     3     2
  H     1.09510520  1  112.5378760  1  121.5859310  1     4     3    11
  H     1.09764042  1  110.6588308  1  119.4601864  1     4     3    12
  H     1.09389587  1  112.4009457  1  -69.0767047  1     5     3     2
  H     1.09781560  1  111.2203319  1  120.9183856  1     5     3    14
  H     1.09674485  1  110.8778938  1  119.1321783  1     5     3    15
  H     1.09904295  1  111.1362170  1  -57.6644589  1     6     3     2
  H     1.09578832  1  111.3274213  1  118.5969376  1     6     3    17
  H     1.09346078  1  111.5769774  1  120.8798108  1     6     3    18
  H     1.09626666  1  111.4496564  1  -58.9100091  1     8     7     2
  H     1.09514405  1  112.5451082  1  121.6057178  1     8     7    20
  H     1.09764868  1  110.6471807  1  119.4615395  1     8     7    21
  H     1.09394397  1  112.4018131  1  -69.2837472  1     9     7     2
  H     1.09784766  1  111.2150562  1  120.9303151  1     9     7    23
  H     1.09674460  1  110.8760570  1  119.1238186  1     9     7    24
  H     1.09907491  1  111.1409903  1  -57.5674824  1    10     7     2
  H     1.09578916  1  111.3275762  1  118.6102686  1    10     7    26
  H     1.09345281  1  111.5848078  1  120.8732933  1    10     7    27