Accuracy

3-ethyl hexane    260 3-Ethyl hexane

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    #  Species Formula
   250 2,2,4-Trimethyl pentaneC8H18
   251 2,2-Dimethyl hexaneC8H18
   252 2,3,3-Trimethyl pentaneC8H18
   253 2,3,4-Trimethyl pentaneC8H18
   254 2,3-Dimethyl hexaneC8H18
   255 2,4-Dimethyl hexaneC8H18
   256 2,5-Dimethyl hexaneC8H18
   257 2-Methyl heptaneC8H18
   258 3,3-Dimethyl hexaneC8H18
   259 3,4-Dimethyl hexaneC8H18
   260 3-Ethyl hexane C8H18
   261 3-Ethyl-2-methyl pentaneC8H18
   262 3-Ethyl-3-methyl pentaneC8H18
   263 3-Methyl heptaneC8H18
   264 4-Methyl heptaneC8H18
   265 n-OctaneC8H18
   266 Li(I)4(Et)4 (ETHYLI) (Geo)C8H20Li4
   267 Li(I)4(Et)4 (ETHYLI)C8H20Li4
   268 alpha-Methyl styreneC9H10
   269 Cyclopropyl benzeneC9H10
   270 1,3,5-Trimethyl cyclohexaneC9H18


ΔHf: -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