PM7 Accuracy

2-adamantone    873 2-Adamantone

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    #  Species Formula
   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 ketoneC9H18O
   869 1-NonanolC9H20O
   870 Amyl-t-butyl etherC9H20O
   871 Butyl 1,1-dimethylpropyl etherC9H20O
   872 4-Phenyl-3-buten-2-oneC10H10O
   873 2-Adamantone C10H14O
   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
   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


DHf: -55.1 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-Adamantone
 H=-55.1 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.53825855  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.51838528  1  107.5068287  1    0.0000000  0     2     1     0
  C     1.51851443  1  114.2066253  1   59.4855468  1     3     2     1
  C     1.53802791  1  107.5520388  1  -59.4929488  1     4     3     2
  C     1.54143592  1  109.6750971  1  -58.1455011  1     1     2     3
  C     1.53793530  1  110.2808206  1  117.0785811  1     2     1     3
  C     1.54010334  1  109.4409022  1  -59.1447342  1     6     1     2
  C     1.53814774  1  107.6010699  1  118.8171363  1     4     3     5
  C     1.54146113  1  109.6801699  1  -58.0662520  1     9     4     3
  H     1.10458998  1  109.9788736  1 -121.4307730  1     1     2     6
  H     1.10510193  1  110.3520124  1 -116.6871059  1     1     2    11
  H     1.11261195  1  110.4083246  1  122.3230917  1     2     1     7
  O     1.20247543  1  122.8926488  1 -179.9040000  1     3     2     4
  H     1.10513417  1  110.3451810  1  179.1735819  1     7     2     1
  H     1.11269749  1  110.4461957  1  120.6010354  1     4     3     9
  H     1.10516221  1  110.3435182  1  -63.7554159  1     5     4     3
  H     1.10453462  1  110.0229583  1 -116.7395591  1     5     4    17
  H     1.11257117  1  109.4350482  1 -120.0434079  1     6     1     8
  H     1.10458092  1  109.9992981  1 -116.6992051  1     7     2    15
  H     1.10396529  1  110.2156471  1  -61.5741104  1     8     6     1
  H     1.10401063  1  110.2081753  1 -116.8060430  1     8     6    21
  H     1.10462044  1  109.9911533  1 -121.4378164  1     9     4    10
  H     1.10513056  1  110.3580615  1 -116.6970212  1     9     4    23
  H     1.11261295  1  109.4416533  1 -179.2000055  1    10     9     4