PM7 Accuracy

hexylcyclohexane    326 Hexylcyclohexane

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    #  Species Formula
   316 1,1,4-TrimethylcycloheptaneC11H22
   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 Hexylcyclohexane C12H24
   327 n-DuodecaneC12H26
   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


DHf: -60.8 kcal/mol,     REF: NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
  
 PM7
Hexylcyclohexane
 H=-60.8 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.53423353  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.53461787  1  110.6874895  1    0.0000000  0     2     1     0
  C     1.53444511  1  110.4996963  1   56.7054644  1     3     2     1
  C     1.53403532  1  110.5460381  1  -57.0021965  1     4     3     2
  C     1.54047498  1  110.5160608  1  -57.6790462  1     1     2     3
  C     1.53877556  1  109.7992912  1 -179.6205902  1     6     1     2
  C     1.53367656  1  111.6128944  1  164.5418714  1     7     6     1
  C     1.53393804  1  110.6314126  1  179.1999787  1     8     7     6
  C     1.53363061  1  110.6843784  1  179.5144202  1     9     8     7
  C     1.53420282  1  110.7996705  1  179.7789152  1    10     9     8
  C     1.52870473  1  110.9368442  1 -179.9916000  1    11    10     9
  H     1.10512625  1  109.9944160  1   63.9372718  1     1     2     3
  H     1.10471213  1  109.9323174  1 -179.4571325  1     1     2     3
  H     1.10588039  1  109.8897999  1  121.5732145  1     2     1     3
  H     1.10481619  1  110.0595507  1 -121.9397215  1     2     1     3
  H     1.10563512  1  109.9010369  1  -64.7737555  1     3     2     1
  H     1.10466807  1  110.1194086  1  178.6138457  1     3     2     1
  H     1.10494863  1  110.0950961  1 -178.8102825  1     4     3     2
  H     1.10565896  1  109.9718431  1   64.6371167  1     4     3     2
  H     1.10451077  1  110.0832760  1 -179.7653882  1     5     4     3
  H     1.10524929  1  109.9797603  1  -63.2257712  1     5     4     3
  H     1.11547649  1  108.6011808  1  -60.4057347  1     6     1     2
  H     1.10668328  1  109.7326817  1   43.0498459  1     7     6     1
  H     1.10543871  1  110.0145038  1  -72.8309390  1     7     6     1
  H     1.10602440  1  110.2326323  1   57.3931176  1     8     7     6
  H     1.10608149  1  109.9857363  1  -58.9850229  1     8     7     6
  H     1.10585918  1  110.0442999  1   57.6578366  1     9     8     7
  H     1.10599881  1  109.9905289  1  -58.6754191  1     9     8     7
  H     1.10595873  1  110.0807464  1   57.9256352  1    10     9     8
  H     1.10591776  1  110.0725002  1  -58.3811992  1    10     9     8
  H     1.10637562  1  109.9903576  1   58.1244621  1    11    10     9
  H     1.10639103  1  109.9952542  1  -58.0929365  1    11    10     9
  H     1.09541405  1  111.2760994  1  179.9030277  1    12    11    10
  H     1.09568622  1  111.4317618  1   59.9356407  1    12    11    10
  H     1.09568247  1  111.4201900  1  -60.1396156  1    12    11    10