PM7 Accuracy

dipentyl ketone    905 Dipentyl ketone

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    #  Species Formula
   895 CyclodecanoneC10H18O
   896 2,2,5,5-Tetramethyl-3-hexanoneC10H20O
   897 DecanolC10H22O
   898 Dipentyl etherC10H22O
   899 2,4,5-Trimethyl-acetophenoneC11H14O
   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 ketone C11H22O
   906 Decyl methyl etherC11H24O
   907 DibenzofuranC12H8O
   908 m-HydroxybiphenylC12H10O
   909 o-HydroxybiphenylC12H10O
   910 p-HydroxybiphenylC12H10O
   911 Isobutyl phenyl ketoneC12H16O
   912 2,6-DiisopropylphenolC12H18O
   913 BenzophenoneC13H10O
   914 AnthoneC14H10O
   915 1,1'-DiadamantylketoneC21H30O


DHf: -92.6 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
Dipentyl ketone
 H=-92.59 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.52859864  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.53481698  1  111.0685445  1    0.0000000  0     2     1     0
  C     1.53202080  1  110.4404189  1  179.8341498  1     3     2     1
  C     1.53190771  1  111.0656993  1  179.9850531  1     4     3     2
  C     1.50916990  1  110.7835884  1  179.8828914  1     5     4     3
  C     1.51060427  1  115.7719181  1  179.7047802  1     6     5     4
  C     1.53111166  1  110.8739440  1  179.6258574  1     7     6     5
  C     1.53218366  1  111.0431093  1 -179.9059042  1     8     7     6
  C     1.53479981  1  110.5261794  1  179.9717327  1     9     8     7
  C     1.52831278  1  110.9544078  1 -179.9700385  1    10     9     8
  O     1.20430470  1  122.1499523  1 -179.9976246  1     6     5     7
  H     1.09542824  1  111.4952265  1   60.2001091  1     1     2     3
  H     1.09545728  1  111.5015165  1 -120.2152646  1     1     2    13
  H     1.09580684  1  111.1820287  1 -119.8875500  1     1     2    14
  H     1.10676581  1  109.9208885  1 -122.0130543  1     2     1     3
  H     1.10684486  1  109.9180671  1 -116.0172425  1     2     1    16
  H     1.10560002  1  109.8621880  1  121.9771832  1     3     2     4
  H     1.10569521  1  109.8621376  1  116.1092418  1     3     2    18
  H     1.10823094  1  110.4442845  1 -122.2152850  1     4     3     5
  H     1.10824427  1  110.4659242  1 -115.6154390  1     4     3    20
  H     1.10790030  1  110.1748644  1  121.9488985  1     5     4     6
  H     1.10814614  1  110.1431781  1  116.2250033  1     5     4    22
  H     1.10791364  1  109.7871860  1  122.1130503  1     7     6     8
  H     1.10801690  1  109.7988978  1  115.8031632  1     7     6    24
  H     1.10830978  1  109.8521110  1 -122.5838118  1     8     7     9
  H     1.10831544  1  109.8609688  1 -114.8758331  1     8     7    26
  H     1.10565385  1  110.2352409  1  121.7509869  1     9     8    10
  H     1.10572766  1  110.2352907  1  116.5432586  1     9     8    28
  H     1.10670570  1  109.9533230  1 -121.9852939  1    10     9    11
  H     1.10675274  1  109.9597873  1 -116.0799846  1    10     9    30
  H     1.09546715  1  111.4900908  1  -60.2082735  1    11    10     9
  H     1.09549011  1  111.4960281  1  120.2160485  1    11    10    32
  H     1.09586151  1  111.1899212  1  119.8901903  1    11    10    33