PM7 Accuracy

diethyl ketone    778 Diethyl ketone

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    #  Species Formula
   768 Methyl ethyl ketoneC4H8O
   769 TetrahydrofuranC4H8O
   770 Diethyl etherC4H10O
   771 t-ButanolC4H10O
   772 C-C-C-C-C-O (Geo)C5O
   773 2,3-Dihydro-5-methyl-furanC5H8O
   774 2-EthylacroleinC5H8O
   775 3,4-Dihydro-2H-pyranC5H8O
   776 3-Penten-2-oneC5H8O
   777 CyclopentanoneC5H8O
   778 Diethyl ketone C5H10O
   779 TetrahydropyranC5H10O
   780 t-Butyl methyl etherC5H12O
   781 Phenoxy, anionC6H5O
   782 PhenolC6H6O
   783 4-Methyl-3-penten-2-oneC6H10O
   784 CyclohexanoneC6H10O
   785 Methyl neopentyl ketoneC6H12O
   786 Di-isopropyl etherC6H14O
   787 BenzaldehydeC7H6O
   788 AnisoleC7H8O


DHf: -61.6 kcal/mol,     REF: Assessment of Gaussian-3 and Density Functional Theories for a Larger Test Set" L. A. Curtiss, K. Raghavachari, P. C. Redfern, and J. A. Pople, Journal of Chemical Physics, 112, 7374 (2000).
  
 PM7
Diethyl ketone
 H=-61.6 HR=G3-99
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.52526814  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.51127861  1  110.9830308  1    0.0000000  0     2     1     0
  C     1.51275428  1  115.5614955  1 -179.7939038  1     3     2     1
  C     1.52435203  1  111.0832046  1 -179.8179839  1     4     3     2
  O     1.20347519  1  122.2607206  1  179.9828688  1     3     2     4
  H     1.09843124  1  111.2651673  1  -59.3877591  1     1     2     3
  H     1.09844244  1  111.2558484  1  118.3304920  1     1     2     7
  H     1.09450300  1  111.7333236  1  120.8243769  1     1     2     8
  H     1.10826310  1  110.1980563  1  121.9161567  1     2     1     3
  H     1.10837800  1  110.1605422  1  116.2629609  1     2     1    10
  H     1.10818217  1  109.6685879  1  122.2194898  1     4     3     5
  H     1.10832888  1  109.6270937  1  115.6664606  1     4     3    12
  H     1.09846890  1  111.2565902  1  -59.5711697  1     5     4     3
  H     1.09857058  1  111.2552679  1  118.3131945  1     5     4    14
  H     1.09457255  1  111.7547877  1  120.8332399  1     5     4    15