PM7 Accuracy

2,4,5-trimethyl-acetophenone    899 2,4,5-Trimethyl-acetophenone

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    #  Species Formula
   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-olC10H18O
   895 CyclodecanoneC10H18O
   896 2,2,5,5-Tetramethyl-3-hexanoneC10H20O
   897 DecanolC10H22O
   898 Dipentyl etherC10H22O
   899 2,4,5-Trimethyl-acetophenone C11H14O
   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
   905 Dipentyl ketoneC11H22O
   906 Decyl methyl etherC11H24O
   907 DibenzofuranC12H8O
   908 m-HydroxybiphenylC12H10O
   909 o-HydroxybiphenylC12H10O


DHf: -45.2 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
2,4,5-Trimethyl-acetophenone
 H=-45.2 HR=NIST
  C     0.15768192  1  -0.07131950  1  -0.02733297  1
  C     1.53445404  1   0.05857840  1  -0.22110374  1
  C     2.11214193  1   1.32665392  1  -0.13590079  1
  C     1.33049439  1   2.45281877  1   0.12212444  1
  C    -0.05548254  1   2.31592009  1   0.29439696  1
  C    -0.63180194  1   1.04815839  1   0.22219293  1
  C    -0.48509273  1  -1.40961042  1  -0.09621917  1
  C    -0.83354560  1  -2.03086211  1   1.22526019  1
  O    -0.70944495  1  -1.96309007  1  -1.14229394  1
  C     2.37478331  1  -1.13611114  1  -0.51528019  1
  C    -0.91882829  1   3.50387128  1   0.55298551  1
  C     1.98040793  1   3.79320052  1   0.20115261  1
  H     3.18526428  1   1.43700625  1  -0.27854667  1
  H    -1.70728192  1   0.93342666  1   0.35298368  1
  H     0.03964269  1  -2.07108911  1   1.88989603  1
  H    -1.21244792  1  -3.05515999  1   1.10169993  1
  H    -1.60843758  1  -1.44910805  1   1.74282187  1
  H     3.42114912  1  -0.88023428  1  -0.72658234  1
  H     2.37706398  1  -1.84610510  1   0.32410200  1
  H     1.99350073  1  -1.67926523  1  -1.39772301  1
  H    -0.67922634  1   3.96856866  1   1.52086608  1
  H    -0.78501199  1   4.27365223  1  -0.22206708  1
  H    -1.98832971  1   3.25456417  1   0.57209794  1
  H     1.68258295  1   4.42643024  1  -0.64878861  1
  H     1.69844663  1   4.32671271  1   1.12064255  1
  H     3.07698091  1   3.73424725  1   0.18881022  1