Accuracy

decanol    894 Decanol

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    #  Species Formula
   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-olC10H18O
   892 CyclodecanoneC10H18O
   893 2,2,5,5-Tetramethyl-3-hexanoneC10H20O
   894 Decanol C10H22O
   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
   902 Dipentyl ketoneC11H22O
   903 Decyl methyl etherC11H24O
   904 DibenzofuranC12H8O


ΔHf: -94.5 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
Decanol
 H=-94.46 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.52908034 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.53444147 +1  110.8526588 +1    0.0000000 +0     2     1     0
  C     1.53387797 +1  110.7930961 +1 -179.9446908 +1     3     2     1
  C     1.53391788 +1  110.6670049 +1 -179.9893827 +1     4     3     2
  C     1.53396179 +1  110.7043914 +1 -179.9783273 +1     5     4     3
  C     1.53391292 +1  110.6434405 +1 -179.9655175 +1     6     5     4
  C     1.53426405 +1  110.6867592 +1 -179.9655424 +1     7     6     5
  C     1.53045701 +1  110.4927145 +1 -179.9209979 +1     8     7     6
  C     1.53072823 +1  110.5182982 +1 -179.9489435 +1     9     8     7
  O     1.42192272 +1  104.4996472 +1 -179.8770172 +1    10     9     8
  H     1.09561410 +1  111.4403936 +1  -59.9673850 +1     1     2     3
  H     1.09560400 +1  111.4307815 +1  120.1227311 +1     1     2    12
  H     1.09548715 +1  111.2240621 +1  119.9314373 +1     1     2    13
  H     1.10617855 +1  109.9666934 +1  121.9596396 +1     2     1     3
  H     1.10628316 +1  109.9439467 +1  116.1636445 +1     2     1    15
  H     1.10582145 +1  109.9494809 +1 -121.9804183 +1     3     2     4
  H     1.10590811 +1  109.9268176 +1 -116.1164492 +1     3     2    17
  H     1.10579498 +1  110.0194021 +1  121.9024741 +1     4     3     5
  H     1.10588218 +1  109.9979754 +1  116.2745452 +1     4     3    19
  H     1.10597370 +1  109.9975156 +1 -121.9163559 +1     5     4     6
  H     1.10606182 +1  109.9775576 +1 -116.2394062 +1     5     4    21
  H     1.10580550 +1  109.9926947 +1  121.9137802 +1     6     5     7
  H     1.10588730 +1  109.9723315 +1  116.2464090 +1     6     5    23
  H     1.10617219 +1  110.0356689 +1 -121.9099725 +1     7     6     8
  H     1.10626628 +1  110.0153226 +1 -116.2509731 +1     7     6    25
  H     1.10633402 +1  109.8776909 +1  121.9123969 +1     8     7     9
  H     1.10638930 +1  109.8594770 +1  116.2416064 +1     8     7    27
  H     1.10735646 +1  110.9430472 +1 -121.7936508 +1     9     8    10
  H     1.10748743 +1  110.9215979 +1 -116.4878014 +1     9     8    29
  H     1.10379786 +1  112.1327260 +1  117.8204258 +1    10     9    11
  H     1.10360221 +1  112.1432592 +1  124.3426811 +1    10     9    31
  H     0.97443422 +1  110.4602267 +1  179.9177572 +1    11    10     9