PM7 Accuracy

n-heptane    227 n-Heptane

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    #  Species Formula
   217 Ethyl cyclopentaneC7H14
   218 Methyl-cyclohexaneC7H14
   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-Heptane C7H16
   228 CubaneC8H8
   229 CyclooctatetraeneC8H8
   230 StyreneC8H8
   231 EthylbenzeneC8H10
   232 m-XyleneC8H10
   233 o-XyleneC8H10
   234 p-XyleneC8H10
   235 1,5-CyclooctadieneC8H12
   236 4-Vinyl cyclohexeneC8H12
   237 1-OctyneC8H14


DHf: -44.8 kcal/mol,     REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
  
 PM7
n-Heptane
 H=-44.85,0.22 HR=C&P1970
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.52856150  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.53518629  1  110.9013743  1    0.0000000  0     2     1     0
  C     1.53378109  1  110.7274735  1  179.8921395  1     3     2     1
  C     1.53385503  1  110.7042079  1  179.9670569  1     4     3     2
  C     1.53463195  1  110.7300376  1  179.9095874  1     5     4     3
  C     1.52863408  1  110.8768398  1  179.9644726  1     6     5     4
  H     1.09558615  1  111.2232140  1  179.9065250  1     7     6     5
  H     1.09566309  1  111.4423665  1   59.9581949  1     7     6     5
  H     1.09565139  1  111.4332218  1  -60.1549013  1     7     6     5
  H     1.10634970  1  109.9307284  1   58.1028815  1     6     5     4
  H     1.10635389  1  109.9371763  1  -58.1552311  1     6     5     4
  H     1.10588384  1  110.0427486  1   58.0739184  1     5     4     3
  H     1.10588115  1  110.0333412  1  -58.2489545  1     5     4     3
  H     1.10598018  1  109.9789218  1   58.1405003  1     4     3     2
  H     1.10599080  1  109.9847350  1  -58.1843702  1     4     3     2
  H     1.10580772  1  109.9395565  1   58.0490122  1     3     2     1
  H     1.10585605  1  109.9259259  1  -58.1520668  1     3     2     1
  H     1.10630800  1  109.9380448  1   58.0740942  1     2     3     4
  H     1.10634914  1  109.9276329  1  -58.1731194  1     2     3     4
  H     1.09557481  1  111.2208132  1 -179.9192694  1     1     2     3
  H     1.09565161  1  111.4385921  1   60.1435007  1     1     2     3
  H     1.09566841  1  111.4479390  1  -59.9749638  1     1     2     3