PM7 Accuracy

n-octane    267 n-Octane

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    #  Species Formula
   257 2,4-Dimethyl hexaneC8H18
   258 2,5-Dimethyl hexaneC8H18
   259 2-Methyl heptaneC8H18
   260 3,3-Dimethyl hexaneC8H18
   261 3,4-Dimethyl hexaneC8H18
   262 3-Ethyl hexaneC8H18
   263 3-Ethyl-2-methyl pentaneC8H18
   264 3-Ethyl-3-methyl pentaneC8H18
   265 3-Methyl heptaneC8H18
   266 4-Methyl heptaneC8H18
   267 n-Octane C8H18
   268 Li(I)4(Et)4 (ETHYLI) (Geo)C8H20Li4
   269 Li(I)4(Et)4 (ETHYLI)C8H20Li4
   270 alpha-Methyl styreneC9H10
   271 Cyclopropyl benzeneC9H10
   272 1,3,5-Trimethyl cyclohexaneC9H18
   273 cis-cis-trans-1,3,5-Trimethyl cyclohexaneC9H18
   274 3,3-DiethylpentaneC9H20
   275 n-NonaneC9H20
   276 Tri-isopropylboraneH21BC9
   277 TripropylboraneH21BC9


DHf: -49.9 kcal/mol,     REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
  
 PM7
n-Octane
 H=-49.86,0.25 HR=C&P1970
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.52856690  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.53514691  1  110.8952891  1    0.0000000  0     2     1     0
  C     1.53381707  1  110.7285805  1 -179.9173911  1     3     2     1
  C     1.53401546  1  110.6863196  1 -179.9197394  1     4     3     2
  C     1.53385082  1  110.6567135  1 -179.9745950  1     5     4     3
  C     1.53462617  1  110.7525321  1 -179.9211833  1     6     5     4
  C     1.52862776  1  110.8610151  1 -179.9735584  1     7     6     5
  H     1.09560584  1  111.2305959  1 -179.9123929  1     8     7     6
  H     1.09563995  1  111.4326762  1   60.1481381  1     8     7     6
  H     1.09565086  1  111.4422196  1  -59.9626830  1     8     7     6
  H     1.10634530  1  109.9452569  1   58.1468622  1     7     6     5
  H     1.10633670  1  109.9380251  1  -58.1201117  1     7     6     5
  H     1.10588431  1  110.0370079  1   58.2430387  1     6     5     4
  H     1.10589146  1  110.0461789  1  -58.0824267  1     6     5     4
  H     1.10598313  1  109.9797780  1   58.1671622  1     5     4     3
  H     1.10596600  1  109.9736623  1  -58.1634949  1     5     4     3
  H     1.10598963  1  109.9952795  1   58.2540562  1     4     3     2
  H     1.10599132  1  110.0039615  1  -58.0943032  1     4     3     2
  H     1.10586368  1  109.9261914  1   58.0928249  1     3     2     1
  H     1.10579280  1  109.9241163  1  -58.1059937  1     3     2     1
  H     1.10635780  1  109.9412047  1   58.1191753  1     2     3     4
  H     1.10628391  1  109.9393444  1  -58.1313316  1     2     3     4
  H     1.09558531  1  111.2209879  1 -179.9130077  1     1     2     3
  H     1.09564225  1  111.4400913  1   60.1552154  1     1     2     3
  H     1.09565048  1  111.4488600  1  -59.9687974  1     1     2     3