PM7 Accuracy

adamantane    299 Adamantane

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    #  Species Formula
   289 TetralinC10H12
   290 (1-Methylpropyl) benzeneC10H14
   291 (2-Methylpropyl) benzeneC10H14
   292 1,2,3,4-Tetramethyl benzeneC10H14
   293 1,2,3,4-TetramethylfulveneC10H14
   294 1,2,3,5-Tetramethyl benzeneC10H14
   295 1,2,4,5-Tetramethyl benzeneC10H14
   296 tert-Butyl benzeneC10H14
   297 TetrahydrotriquinaceneC10H14
   298 1,2,3,4,5-Pentamethyl-1,3-cyclopentadieneC10H16
   299 Adamantane C10H16
   300 CampheneC10H16
   301 PerhydrotriquinaceneC10H16
   302 1-Methyl-4-(1-methylethyl)-cyclohexeneC10H18
   303 4-Methyl-1-(1-methylethyl)-cyclohexeneC10H18
   304 cis-DecalinC10H18
   305 Spiro(4-5)decaneC10H18
   306 trans-DecalinC10H18
   307 (E)-2,2,5,5-Tetramethyl-3-hexeneC10H20
   308 (Z)-2,2,5,5-Tetramethyl-3-hexeneC10H20
   309 1-DeceneC10H20


DHf: -31.9 kcal/mol,     REF: Average value from two determinations: M. Mansson, N. Rapport, E. F. Westrum, J. Am. Chem. Soc., 92, 7296 (1970); R. S. Butler, A. S. Carson, P. G. Laye, W. V. Steele, J. Chem. Thermodyn. 3, 277 (1971).
I.P.: 9.6 eV,     REF: R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
  
 PM7
Adamantane
 HR=MRBS7071 H=-31.9 I=9.6 IR=LLNBS82
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     2.51727918  1    0.0000000  0    0.0000000  0     1     0     0
  C     2.51739004  1   59.9929266  1    0.0000000  0     2     1     0
  C     2.51725718  1   59.9990370  1   70.5334899  1     3     2     1
  C     1.54041034  1   89.9488420  1  -89.9688801  1     4     3     2
  C     1.54046014  1   89.9536614  1   89.9692999  1     2     1     3
  C     1.54060815  1   89.9435705  1  -19.4447230  1     2     1     3
  C     1.54051256  1   89.9637353  1   19.4340111  1     1     2     3
  C     1.54063800  1   35.2106749  1  144.7221811  1     4     3     2
  C     1.54056146  1   35.2284885  1 -144.7291420  1     2     1     3
  H     1.10345999  1  110.2009558  1 -121.4528159  1     9     4     3
  H     1.10345820  1  110.1908274  1  121.4350836  1     9     4     3
  H     1.10343663  1  110.2038754  1 -121.4504689  1    10     2     1
  H     1.10343857  1  110.1976905  1  121.4444179  1    10     2     1
  H     1.10346017  1  110.2139451  1  151.4396191  1     5     4     3
  H     1.10345367  1  110.2228647  1  -91.4343867  1     5     4     3
  H     1.10349139  1  110.2137675  1 -151.4286700  1     6     2     1
  H     1.10344094  1  110.2066150  1   91.4522552  1     6     2     1
  H     1.10348389  1  110.1995341  1  151.4415169  1     7     2     1
  H     1.10342784  1  110.1961589  1  -91.4508881  1     7     2     1
  H     1.10346259  1  110.2096414  1   91.4400859  1     8     1     2
  H     1.10345107  1  110.2104105  1 -151.4442385  1     8     1     2
  H     1.11212094  1  144.7163541  1  144.7367139  1     1     2     3
  H     1.11204348  1  144.7326814  1 -144.6797952  1     2     1     3
  H     1.11208131  1  144.7212997  1 -144.7799554  1     3     2     1
  H     1.11213001  1  144.7036405  1  144.7391666  1     4     3     2