PM7 Accuracy

isobutyl phenyl ketone    911 Isobutyl phenyl ketone

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    #  Species Formula
   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
   910 p-HydroxybiphenylC12H10O
   911 Isobutyl phenyl ketone C12H16O
   912 2,6-DiisopropylphenolC12H18O
   913 BenzophenoneC13H10O
   914 AnthoneC14H10O
   915 1,1'-DiadamantylketoneC21H30O
   916 Nitric oxide, cationNO
   917 Nitric oxideNO
   918 Nitrogen oxide (Geo)NO
   919 Lithium oxynitride (Geo)LiNO
   920 NCOCNO
   921 Hydrogen isocyanate (Geo)HCNO


DHf: -38.4 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
Isobutyl phenyl ketone
 H=-38.41 HR=NIST
  C     0.00346705  1  -0.00346035  1   0.01707427  1
  C     1.26965136  1   0.27757803  1  -0.49014500  1
  C     1.87166341  1   1.50181571  1  -0.20919331  1
  C     1.20301322  1   2.43811558  1   0.57834031  1
  C    -0.06711972  1   2.15873601  1   1.07654133  1
  C    -0.68087573  1   0.93535101  1   0.79444922  1
  C    -0.62134405  1  -1.32210294  1  -0.27822624  1
  C    -0.12536433  1  -2.46034443  1   0.57466941  1
  O    -1.44898482  1  -1.45658378  1  -1.14252541  1
  H     1.78551786  1  -0.45381553  1  -1.11054613  1
  C    -2.04636608  1   0.63565215  1   1.30852385  1
  H     1.67452751  1   3.39395951  1   0.80203107  1
  H     2.85889137  1   1.72769220  1  -0.60507347  1
  C    -1.09656668  1  -3.65337042  1   0.57067875  1
  H     0.05568761  1  -2.11575689  1   1.61191523  1
  H     0.86864926  1  -2.77768396  1   0.19488907  1
  C    -2.38345223  1  -3.30697500  1   1.32710749  1
  H    -1.35993143  1  -3.89610182  1  -0.49014185  1
  H    -2.18274977  1  -3.01519543  1   2.36199165  1
  H    -2.91741141  1  -2.48298398  1   0.83690616  1
  H    -2.73985937  1   0.41812699  1   0.47704628  1
  H    -2.04894432  1  -0.24673473  1   1.96599394  1
  H    -2.48192666  1   1.46602739  1   1.87936017  1
  H    -3.06787286  1  -4.16222652  1   1.35241797  1
  H     0.47913379  1  -5.16769759  1   0.65377689  1
  H    -0.11001650  1  -4.66042029  1   2.24284591  1
  H    -0.58525889  1   2.89790531  1   1.68367567  1
  C    -0.41415375  1  -4.86747223  1   1.21137757  1
  H    -1.08731722  1  -5.73149391  1   1.23649734  1