PM7 Accuracy

(e)-3,4-di-tert-butyl-3-hexene    350 (E)-3,4-Di-tert-butyl-3-hexene

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    #  Species Formula
   340 OctaleneC14H12
   341 StilbeneC14H12
   342 1,2,3,4-TetrahydrophenanthreneC14H14
   343 4,4'-DimethylbiphenylC14H14
   344 BibenzylC14H14
   345 o,o'-Dimethyl biphenyl, for torsion (Torsion angle) (Geo)C14H14
   346 1,4,5,8-TetramethynaphthaleneC14H16
   347 1,2,3,4,5,6,7,8-Octahydro-anthraceneC14H18
   348 DiadamantaneC14H20
   349 1,3,5,7-TetramethyladamantaneC14H24
   350 (E)-3,4-Di-tert-butyl-3-hexene C14H28
   351 CyclotetradecaneC14H28
   352 n-NonylcyclopentaneC14H28
   353 OctylcyclohexaneC14H28
   354 3,3,4,4-TetraethylhexaneC14H30
   355 OctamethylhexaneC14H30
   356 TetradecaneC14H30
   357 4-MethylphenanthreneC15H12
   358 1-MethyldiadamantaneC15H22
   359 3-MethyladamantaneC15H22
   360 4-MethyldiadamantaneC15H22


DHf: -40.2 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
(E)-3,4-Di-tert-butyl-3-hexene
 H=-40.22 HR=NIST
  C    -0.06358889  1   0.06422991  1   0.07648054  1
  C     1.46562542  1   0.07240494  1  -0.04707728  1
  C     2.02086851  1   1.47390177  1  -0.03638377  1
  C     2.56886592  1   2.01817201  1   1.07375113  1
  C     3.12233384  1   3.42037708  1   1.08511460  1
  C     2.72589880  1   1.29452137  1   2.41546336  1
  C     3.19867896  1   2.20270399  1   3.57982595  1
  C     1.39070100  1   0.70316319  1   2.91491208  1
  C     3.79619455  1   0.19574849  1   2.25458090  1
  C     1.86353868  1   2.19700797  1  -1.37834494  1
  C     1.39161412  1   1.28774661  1  -2.54233654  1
  C     0.79189951  1   3.29454103  1  -1.21825029  1
  C     3.19807082  1   2.78966074  1  -1.87792492  1
  H    -0.54800144  1   0.45569922  1  -0.82553289  1
  H    -0.43861390  1  -0.95082610  1   0.24101366  1
  H    -0.39971743  1   0.69018477  1   0.91086167  1
  H     1.90290195  1  -0.54470483  1   0.76430697  1
  H     1.77734362  1  -0.47083912  1  -0.96126282  1
  H     2.80956578  1   3.96216498  1   1.99985934  1
  C     4.65146105  1   3.43231374  1   0.96160314  1
  H     2.68389474  1   4.03700134  1   0.27395792  1
  H     4.16358637  1   2.67632340  1   3.37846865  1
  H     2.46635971  1   2.98704062  1   3.79526723  1
  H     3.32761998  1   1.61514739  1   4.49561296  1
  H     0.56851084  1   1.40434160  1   2.73744153  1
  H     1.14093792  1  -0.24376370  1   2.42929704  1
  H     1.42173031  1   0.49316150  1   3.98936150  1
  H     3.52616724  1  -0.53748175  1   1.48814223  1
  H     4.75484496  1   0.63322685  1   1.95424082  1
  H     3.94978837  1  -0.34764950  1   3.19137961  1
  H     2.12078208  1   0.49932201  1  -2.75266258  1
  H     0.42345918  1   0.81961680  1  -2.34328937  1
  H     1.26923300  1   1.87314555  1  -3.46062359  1
  H    -0.16750689  1   2.85574321  1  -0.92224532  1
  H     1.05886231  1   4.02584887  1  -0.44881840  1
  H     0.64106103  1   3.83998591  1  -2.15426413  1
  H     3.44601903  1   3.73750348  1  -1.39297259  1
  H     4.02098041  1   2.08947929  1  -1.69934047  1
  H     3.16769801  1   2.99817539  1  -2.95277502  1
  H     5.02514103  1   4.45107277  1   0.81671182  1
  H     5.13667724  1   3.02374200  1   1.85546259  1
  H     4.98828085  1   2.82327684  1   0.11534153  1