PM7 Accuracy

cyclooctatetraene    229 Cyclooctatetraene

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    #  Species Formula
   219 2,2,3-Trimethyl butaneC7H16
   220 2,2-Dimethyl pentaneC7H16
   221 2,3-Dimethyl pentaneC7H16
   222 2,4-Dimethyl pentaneC7H16
   223 2-Methyl hexaneC7H16
   224 3,3-Dimethyl pentaneC7H16
   225 3-Ethyl pentaneC7H16
   226 3-Methyl hexaneC7H16
   227 n-HeptaneC7H16
   228 CubaneC8H8
   229 Cyclooctatetraene C8H8
   230 StyreneC8H8
   231 EthylbenzeneC8H10
   232 m-XyleneC8H10
   233 o-XyleneC8H10
   234 p-XyleneC8H10
   235 1,5-CyclooctadieneC8H12
   236 4-Vinyl cyclohexeneC8H12
   237 1-OctyneC8H14
   238 2,5-Dimethyl 2,4-hexadieneC8H14
   239 2-OctyneC8H14


DHf: 70.7 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
Cyclooctatetraene
 H=70.7 HR=G3-99
  C    -0.00289540  1   0.01104870  1   0.00752276  1
  C     1.33147699  1  -0.09229845  1   0.01190540  1
  C     2.09315371  1  -0.97615973  1   0.89304277  1
  C     1.99027179  1  -2.31059742  1   0.89460921  1
  C     1.10155445  1  -3.06858269  1   0.01526775  1
  C    -0.23292106  1  -2.96508442  1   0.01056866  1
  C    -1.00040868  1  -2.07903337  1   0.88453576  1
  C    -0.89721018  1  -0.74457992  1   0.88325996  1
  H    -0.51378551  1   0.70324504  1  -0.66641401  1
  H     1.94716029  1   0.51205533  1  -0.65891484  1
  H     2.79055931  1  -0.46003783  1   1.55766905  1
  H     2.60068243  1  -2.92602389  1   1.55985879  1
  H     1.61662178  1  -3.76277482  1  -0.65338426  1
  H    -0.84418941  1  -3.57164877  1  -0.66217433  1
  H    -1.70226727  1  -2.59327854  1   1.54558676  1
  H    -1.51160964  1  -0.12742494  1   1.54343376  1