PM7 Accuracy

n-duodecane    327 n-Duodecane

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    #  Species Formula
   317 Hexyl cyclopentaneC11H22
   318 Pentyl cyclohexaneC11H22
   319 UndecaneC11H24
   320 AcenaphthyleneC12H8
   321 BiphenyleneC12H8
   322 AcenaphtheneC12H10
   323 BiphenylC12H10
   324 Biphenyl, for torsion (Torsion angle) (Geo)C12H10
   325 HexamethylbenzeneC12H18
   326 HexylcyclohexaneC12H24
   327 n-Duodecane C12H26
   328 Tri-isobutylboraneH27BC12
   329 Tri-s-butylboraneH27BC12
   330 TributylboraneH27BC12
   331 FluoreneC13H10
   332 o-Methyl bipheny (Torsion angle) (Geo)C13H12
   333 Tri-t-butylmethaneC13H28
   334 TridecaneC13H28
   335 AnthraceneC14H10
   336 DiphenylethyneC14H10
   337 PhenanthreneC14H10


DHf: -69.2 kcal/mol,     REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
  
 PM7
n-Duodecane
 H=-69.24,0.37 HR=C&P1970
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.52861039  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.53496994  1  110.9380843  1    0.0000000  0     2     1     0
  C     1.53378122  1  110.7441542  1 -179.8701472  1     3     2     1
  C     1.53401186  1  110.7270010  1 -179.8426384  1     4     3     2
  C     1.53398375  1  110.6669397  1 -179.8587859  1     5     4     3
  C     1.53396842  1  110.7066709  1 -179.8465206  1     6     5     4
  C     1.53398781  1  110.6737590  1 -179.8752921  1     7     6     5
  C     1.53398865  1  110.7032132  1 -179.8609271  1     8     7     6
  C     1.53382907  1  110.6932418  1 -179.8949244  1     9     8     7
  C     1.53463647  1  110.7802946  1 -179.8729638  1    10     9     8
  C     1.52867655  1  110.8963112  1 -179.9233175  1    11    10     9
  H     1.09556020  1  111.2323651  1 -179.8858987  1    12    11    10
  H     1.09562446  1  111.4354762  1   60.1729366  1    12    11    10
  H     1.09563593  1  111.4465026  1  -59.9342010  1    12    11    10
  H     1.10631899  1  109.9534755  1   58.1964204  1    11    10     9
  H     1.10631390  1  109.9472187  1  -58.0623249  1    11    10     9
  H     1.10581087  1  110.0472937  1   58.2994063  1    10     9     8
  H     1.10581868  1  110.0601447  1  -58.0272150  1    10     9     8
  H     1.10591730  1  109.9949198  1   58.2626604  1     9     8     7
  H     1.10591212  1  109.9901711  1  -58.0763795  1     9     8     7
  H     1.10593387  1  109.9996252  1   58.3238026  1     8     7     6
  H     1.10594695  1  110.0127011  1  -58.0234386  1     8     7     6
  H     1.10593415  1  110.0036526  1   58.2892089  1     7     6     5
  H     1.10592888  1  109.9995856  1  -58.0647528  1     7     6     5
  H     1.10594204  1  109.9830416  1   58.3323717  1     6     5     4
  H     1.10595728  1  109.9968913  1  -58.0012068  1     6     5     4
  H     1.10592240  1  109.9904394  1   58.2956375  1     5     4     3
  H     1.10591668  1  109.9868284  1  -58.0397796  1     5     4     3
  H     1.10592789  1  109.9858933  1   58.3368484  1     4     3     2
  H     1.10594389  1  110.0001573  1  -57.9950003  1     4     3     2
  H     1.10576381  1  109.9295869  1   58.1980556  1     3     2     1
  H     1.10575130  1  109.9248633  1  -57.9923609  1     3     2     1
  H     1.10631237  1  109.9490325  1   58.2244927  1     2     3     4
  H     1.10630076  1  109.9422457  1  -58.0168244  1     2     3     4
  H     1.09554276  1  111.2231656  1 -179.8957699  1     1     2     3
  H     1.09562745  1  111.4430038  1   60.1689285  1     1     2     3
  H     1.09563906  1  111.4528116  1  -59.9498142  1     1     2     3