Accuracy

2,2,5,5-tetramethyl-3-hexanone    893 2,2,5,5-Tetramethyl-3-hexanone

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    #  Species Formula
   883 o-tert-ButylphenolC10H14O
   884 p-sec-ButylphenolC10H14O
   885 p-tert-Butyl phenolC10H14O
   886 1-AdamantolC10H16O
   887 2-AdamantolC10H16O
   888 CamphorC10H16O
   889 Octahydro-3a-methyl-cis-2H-inden-2-oneC10H16O
   890 Octahydro-3a-methyl-trans-2H-inden-2-oneC10H16O
   891 Beta-caran-3-olC10H18O
   892 CyclodecanoneC10H18O
   893 2,2,5,5-Tetramethyl-3-hexanone C10H20O
   894 DecanolC10H22O
   895 Dipentyl etherC10H22O
   896 2,4,5-Trimethyl-acetophenoneC11H14O
   897 2,4,6-Trimethyl-acetophenoneC11H14O
   898 2-tert-Butyl-p-cresolC11H16O
   899 3-Methyl-2-phenylbutane-2-olC11H16O
   900 CycloundecanoneC11H20O
   901 2,2,6,6-Tetramethyl-4-heptanoneC11H22O
   902 Dipentyl ketoneC11H22O
   903 Decyl methyl etherC11H24O


ΔHf: -94.1 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
2,2,5,5-Tetramethyl-3-hexanone
 H=-94.14 HR=NIST
  O     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.20503406 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.53578755 +1  120.1115679 +1    0.0000000 +0     2     1     0
  C     1.53287140 +1  108.7527937 +1 -120.7371668 +1     3     2     1
  C     1.53194778 +1  109.0688439 +1 -120.9781646 +1     3     2     4
  C     1.53254766 +1  108.8507647 +1 -119.5651143 +1     3     2     5
  C     1.50863071 +1  121.8100543 +1 -178.2716780 +1     2     1     3
  C     1.54833797 +1  113.1804553 +1  -48.2706244 +1     7     2     1
  C     1.53248258 +1  110.5141704 +1   71.8283753 +1     8     7     2
  C     1.53595556 +1  110.1454075 +1 -121.6703615 +1     8     7     9
  C     1.54092086 +1  108.0093098 +1 -119.0524645 +1     8     7    10
  H     1.09640324 +1  111.3845417 +1   57.2728009 +1     4     3     2
  H     1.09456065 +1  112.2509997 +1 -121.0738630 +1     4     3    12
  H     1.09664591 +1  110.8199189 +1 -119.7546268 +1     4     3    13
  H     1.09693954 +1  111.2547117 +1  -57.6988380 +1     5     3     2
  H     1.09479812 +1  112.3464606 +1  120.8148960 +1     5     3    15
  H     1.09659751 +1  110.8422783 +1  119.9454285 +1     5     3    16
  H     1.09753400 +1  111.1875179 +1   59.1283313 +1     6     3     2
  H     1.09733751 +1  111.2436517 +1 -118.3155512 +1     6     3    18
  H     1.09338386 +1  111.6817257 +1 -120.8489128 +1     6     3    19
  H     1.11016181 +1  108.0964466 +1  121.1056550 +1     7     2     8
  H     1.10577521 +1  111.1060436 +1  115.5574174 +1     7     2    21
  H     1.09380925 +1  111.7204543 +1   61.1191406 +1     9     8     7
  H     1.09999273 +1  111.3058344 +1 -119.7813443 +1     9     8    23
  H     1.09442215 +1  111.3257529 +1 -119.6000000 +1     9     8    24
  H     1.09351297 +1  111.6525889 +1  -54.8823189 +1    10     8     7
  H     1.09719817 +1  111.1109702 +1  120.5979682 +1    10     8    26
  H     1.09492965 +1  111.1732413 +1  119.1335092 +1    10     8    27
  H     1.09413058 +1  111.4340392 +1  -58.2063782 +1    11     8     7
  H     1.09387092 +1  111.6350370 +1  120.7846568 +1    11     8    29
  H     1.09517709 +1  110.9324373 +1  119.7006364 +1    11     8    30