Accuracy

beta-caran-3-ol    891 Beta-caran-3-ol

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


ΔHf: -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