Accuracy

3-methyl-5-isopropylphenol    877 3-Methyl-5-isopropylphenol

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    #  Species Formula
   867 Amyl-t-butyl etherC9H20O
   868 Butyl 1,1-dimethylpropyl etherC9H20O
   869 4-Phenyl-3-buten-2-oneC10H10O
   870 2-AdamantoneC10H14O
   871 2-Isopropyl-4-methylphenolC10H14O
   872 2-Isopropyl-5-methylphenolC10H14O
   873 2-Isopropyl-6-methylphenolC10H14O
   874 2-Methyl-5-isopropylphenolC10H14O
   875 3-Isopropyl-2-methylphenolC10H14O
   876 3-Methyl-2-isopropylphenolC10H14O
   877 3-Methyl-5-isopropylphenol C10H14O
   878 4-Isopropyl-2-methylphenolC10H14O
   879 4-Isopropyl-3-methylphenolC10H14O
   880 4-Methyl-3-isopropylphenolC10H14O
   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


ΔHf: -50.2 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
3-Methyl-5-isopropylphenol
 H=-50.22 HR=NIST
  C     0.01004069 +1  -0.00151877 +1   0.00375707 +1
  C     1.38104175 +1  -0.03800905 +1   0.27008686 +1
  C     2.01344204 +1   1.15573482 +1   0.61525231 +1
  C     1.33497050 +1   2.37386306 +1   0.70470057 +1
  C    -0.03173704 +1   2.38753227 +1   0.43696362 +1
  C    -0.68888206 +1   1.20286531 +1   0.08679535 +1
  C    -0.77367550 +1   4.22164075 +1   1.95007067 +1
  C    -0.28006753 +1   4.68869451 +1  -0.48615228 +1
  H    -1.75420395 +1   1.22134729 +1  -0.12251984 +1
  C    -0.69844438 +1  -1.25981940 +1  -0.36928335 +1
  O     3.34420941 +1   1.21281868 +1   0.88911024 +1
  H    -1.13390580 +1   3.48005081 +1   2.67251153 +1
  H     1.93202288 +1  -0.96718258 +1   0.21004468 +1
  H     1.87417210 +1   3.27554570 +1   0.97871742 +1
  C    -0.82410452 +1   3.66812323 +1   0.52070504 +1
  H     0.24692291 +1   4.49271771 +1   2.24313951 +1
  H    -1.39618453 +1   5.11678337 +1   2.04952567 +1
  H     0.75324609 +1   4.97191312 +1  -0.25613204 +1
  H    -0.28717145 +1   4.28064777 +1  -1.50391129 +1
  H    -0.88214079 +1   5.60288663 +1  -0.48731759 +1
  H    -0.60787554 +1  -2.01819229 +1   0.42247906 +1
  H    -0.27863572 +1  -1.69503113 +1  -1.28836467 +1
  H    -1.77130297 +1  -1.10702338 +1  -0.54705759 +1
  H    -1.89583304 +1   3.46311822 +1   0.26453307 +1
  H     3.77656614 +1   0.32858708 +1   0.81544166 +1