PM7 Accuracy

3-ethyl hexane    262 3-Ethyl hexane

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    #  Species Formula
   252 2,2,4-Trimethyl pentaneC8H18
   253 2,2-Dimethyl hexaneC8H18
   254 2,3,3-Trimethyl pentaneC8H18
   255 2,3,4-Trimethyl pentaneC8H18
   256 2,3-Dimethyl hexaneC8H18
   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 hexane C8H18
   263 3-Ethyl-2-methyl pentaneC8H18
   264 3-Ethyl-3-methyl pentaneC8H18
   265 3-Methyl heptaneC8H18
   266 4-Methyl heptaneC8H18
   267 n-OctaneC8H18
   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


DHf: -50.4 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
3-Ethyl hexane
 HR=NIST H=-50.40
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.53003858  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.54349595  1  112.0327146  1    0.0000000  0     2     1     0
  C     1.54191104  1  111.3966596  1  103.6600322  1     3     2     1
  C     1.53409237  1  112.0203459  1  -67.5007196  1     4     3     2
  C     1.52873134  1  110.8333152  1 -176.2492903  1     5     4     3
  C     1.54401543  1  110.7165964  1  121.2066396  1     3     2     4
  C     1.52872524  1  111.7139360  1   72.9419817  1     7     3     2
  H     1.09535581  1  111.6144244  1  -58.1896890  1     1     2     3
  H     1.09569522  1  111.3198422  1  120.1365171  1     1     2     9
  H     1.09547964  1  111.1216272  1  119.8464507  1     1     2    10
  H     1.10589501  1  109.8830571  1  122.9278116  1     2     1     3
  H     1.10685770  1  109.1078988  1  114.6446915  1     2     1    12
  H     1.11559884  1  109.1192479  1  119.0418591  1     3     2     7
  H     1.10505194  1  110.0444054  1  122.8769143  1     4     3     5
  H     1.10717291  1  109.5451166  1  115.7514248  1     4     3    15
  H     1.10605103  1  109.9518233  1  122.0604125  1     5     4     6
  H     1.10681553  1  109.9307594  1  116.2121241  1     5     4    17
  H     1.09559027  1  111.3921859  1  -59.4731841  1     6     5     4
  H     1.09562516  1  111.4553810  1  120.1102907  1     6     5    19
  H     1.09553546  1  111.1635122  1  119.9423124  1     6     5    20
  H     1.10695076  1  109.7612425  1  121.4351547  1     7     3     8
  H     1.10537660  1  109.8619410  1  115.7744872  1     7     3    22
  H     1.09592304  1  111.6310607  1  -57.4504536  1     8     7     3
  H     1.09575425  1  111.3568081  1  119.8584460  1     8     7    24
  H     1.09534853  1  111.2011423  1  120.0278020  1     8     7    25