PM7 Accuracy

beta-caran-3-ol    894 Beta-caran-3-ol

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    #  Species Formula
   884 m-tert-ButylphenolC10H14O
   885 o-sec-ButylphenolC10H14O
   886 o-tert-ButylphenolC10H14O
   887 p-sec-ButylphenolC10H14O
   888 p-tert-Butyl phenolC10H14O
   889 1-AdamantolC10H16O
   890 2-AdamantolC10H16O
   891 CamphorC10H16O
   892 Octahydro-3a-methyl-cis-2H-inden-2-oneC10H16O
   893 Octahydro-3a-methyl-trans-2H-inden-2-oneC10H16O
   894 Beta-caran-3-ol C10H18O
   895 CyclodecanoneC10H18O
   896 2,2,5,5-Tetramethyl-3-hexanoneC10H20O
   897 DecanolC10H22O
   898 Dipentyl etherC10H22O
   899 2,4,5-Trimethyl-acetophenoneC11H14O
   900 2,4,6-Trimethyl-acetophenoneC11H14O
   901 2-tert-Butyl-p-cresolC11H16O
   902 3-Methyl-2-phenylbutane-2-olC11H16O
   903 CycloundecanoneC11H20O
   904 2,2,6,6-Tetramethyl-4-heptanoneC11H22O


DHf: -61.9 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
Beta-caran-3-ol
 H=-61.9 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.54678118  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.54337345  1  115.2271055  1    0.0000000  0     2     1     0
  C     1.53497550  1  113.7204995  1    8.2360920  1     3     2     1
  C     1.50966215  1  109.1034505  1  -53.6305105  1     4     3     2
  C     1.50639066  1  110.7397636  1   41.5237895  1     1     2     3
  C     1.52437312  1  121.9798695  1  118.7828432  1     5     4     3
  C     1.50518021  1  121.7724220  1    8.0210931  1     7     5     4
  C     1.51360453  1  116.4528210  1  142.5883146  1     7     5     8
  C     1.53503033  1  110.6072697  1 -127.2810910  1     2     1     3
  O     1.42364535  1  107.5828434  1 -118.4703111  1     2     1    10
  H     1.10997874  1  108.2793285  1 -122.1450047  1     1     2     6
  H     1.10416266  1  110.5314358  1 -114.6777201  1     1     2    12
  H     1.10526515  1  109.8671961  1 -122.8801977  1     3     2     4
  H     1.11154367  1  108.1814717  1 -115.1467279  1     3     2    14
  H     1.10589388  1  110.1465994  1 -121.9431847  1     4     3     5
  H     1.10767296  1  109.7655999  1 -115.5333803  1     4     3    16
  H     1.09230298  1  113.0628122  1  149.1386774  1     5     4     7
  H     1.09233243  1  113.1636087  1   95.8116171  1     6     1     2
  H     1.09812649  1  112.9793994  1  -35.6931739  1     8     7     5
  H     1.09818133  1  110.9059032  1  120.0297375  1     8     7    20
  H     1.09793354  1  110.9827816  1  119.7355327  1     8     7    21
  H     1.09730151  1  110.9684585  1  -86.3418862  1     9     7     5
  H     1.09601306  1  112.5584421  1  120.1354297  1     9     7    23
  H     1.09725324  1  110.9935853  1  120.1786835  1     9     7    24
  H     1.09527656  1  110.8311343  1   64.3988837  1    10     2     1
  H     1.09640568  1  110.7694397  1  120.0116215  1    10     2    26
  H     1.09374817  1  111.8844541  1  119.8092784  1    10     2    27
  H     0.97123242  1  111.8258682  1   64.8652112  1    11     2     1