PM7 Accuracy

2(-1-methylethyl)-phenol    855 2(-1-Methylethyl)-phenol

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    #  Species Formula
   845 1-Tert-butoxybutaneC8H18O
   846 2-(1,1-Dimethylethoxy)-butaneC8H18O
   847 Di-n-butyl etherC8H18O
   848 Di-sec-butyl etherC8H18O
   849 sec-Butyl-tert-butyl etherC8H18O
   850 tert-Butyl etherC8H18O
   851 tert-Butyl isobutyl etherC8H18O
   852 3,4-Dihydro-1H-2-benzopyranC9H10O
   853 3,4-Dihydro-2H-1-benzopyranC9H10O
   854 Benzyl methyl ketoneC9H10O
   855 2(-1-Methylethyl)-phenol C9H12O
   856 2,4,6-Trimethyl phenolC9H12O
   857 3(-1-Methylethyl)-phenolC9H12O
   858 4-(-1-Methylethyl)-phenolC9H12O
   859 2,6,6-Trimethyl-2-cyclohexen-1-oneC9H14O
   860 Bicycle[3.3.1]nonan-9-one -check -3-oneC9H14O
   861 cis Octahydro-2H-inden-2-oneC9H14O
   862 trans Octahydro-2H-inden-2-oneC9H14O
   863 CyclononanoneC9H16O
   864 2,6-Dimethyl-4-heptanoneC9H18O
   865 2-NonanoneC9H18O


DHf: -41.9 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
2(-1-Methylethyl)-phenol
 H=-41.9 HR=NIST
  C    -0.04097062  1  -0.03011539  1  -0.11826291  1
  C     1.32233958  1  -0.05147558  1  -0.40727355  1
  C     1.97859681  1   1.12134877  1  -0.76875170  1
  C     1.27935532  1   2.32848397  1  -0.84208193  1
  C    -0.08067520  1   2.38801085  1  -0.55201790  1
  C    -0.71675236  1   1.18621395  1  -0.19832785  1
  O    -2.04998805  1   1.27857797  1   0.06421401  1
  C    -1.17859778  1   4.00170008  1  -2.08697502  1
  C    -0.12425946  1   4.82407447  1   0.05459525  1
  H     3.04136220  1   1.10115315  1  -0.99627632  1
  H    -0.56073954  1  -0.93935307  1   0.16092201  1
  H     1.87159805  1  -0.98996931  1  -0.34982581  1
  C    -0.86954362  1   3.66535625  1  -0.62105486  1
  H     1.80812883  1   3.23675340  1  -1.13060275  1
  H    -2.43788042  1   0.40759109  1   0.31691907  1
  H    -1.75308044  1   3.19621479  1  -2.55968472  1
  H    -0.26345537  1   4.14177544  1  -2.67075637  1
  H    -1.77052597  1   4.91986101  1  -2.16379173  1
  H     0.77161525  1   5.11502500  1  -0.50255557  1
  H     0.18728939  1   4.55220515  1   1.06947526  1
  H    -0.76715271  1   5.70797592  1   0.12960549  1
  H    -1.84488497  1   3.52619861  1  -0.08095443  1