PM7 Accuracy

2,6-diisopropylphenol    912 2,6-Diisopropylphenol

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    #  Species Formula
   902 3-Methyl-2-phenylbutane-2-olC11H16O
   903 CycloundecanoneC11H20O
   904 2,2,6,6-Tetramethyl-4-heptanoneC11H22O
   905 Dipentyl ketoneC11H22O
   906 Decyl methyl etherC11H24O
   907 DibenzofuranC12H8O
   908 m-HydroxybiphenylC12H10O
   909 o-HydroxybiphenylC12H10O
   910 p-HydroxybiphenylC12H10O
   911 Isobutyl phenyl ketoneC12H16O
   912 2,6-Diisopropylphenol C12H18O
   913 BenzophenoneC13H10O
   914 AnthoneC14H10O
   915 1,1'-DiadamantylketoneC21H30O
   916 Nitric oxide, cationNO
   917 Nitric oxideNO
   918 Nitrogen oxide (Geo)NO
   919 Lithium oxynitride (Geo)LiNO
   920 NCOCNO
   921 Hydrogen isocyanate (Geo)HCNO
   922 Hydrogen isocyanateHCNO


DHf: -60.7 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
2,6-Diisopropylphenol
 H=-60.73 HR=NIST
  C     0.11668054  1  -0.07657733  1   0.15827429  1
  C     0.75002859  1   0.16201459  1  -1.21949009  1
  C     1.42679209  1   1.50313368  1  -1.27501394  1
  C     1.18419378  1   2.37706818  1  -2.34893630  1
  C     1.79685042  1   3.63129509  1  -2.45119507  1
  C     1.56964863  1   4.57190098  1  -3.60252420  1
  C     0.09098249  1   4.96316270  1  -3.72930020  1
  C     2.10911245  1   3.96698026  1  -4.90632200  1
  C     1.76985227  1  -0.93867442  1  -1.54663779  1
  C     2.32183793  1   1.91140031  1  -0.29105657  1
  C     2.94293256  1   3.15767876  1  -0.36659301  1
  C     2.67724967  1   4.00858663  1  -1.43392432  1
  O     0.31417939  1   1.89859441  1  -3.27839049  1
  H    -0.54515781  1   0.75234175  1   0.43310209  1
  H     0.87235679  1  -0.17082369  1   0.94428145  1
  H    -0.47873655  1  -0.99574438  1   0.16179884  1
  H    -0.06851823  1   0.12196807  1  -1.98696122  1
  H     2.14493490  1   5.51903386  1  -3.41179751  1
  H    -0.54960061  1   4.12675112  1  -4.03015077  1
  H    -0.29705139  1   5.33590062  1  -2.77241866  1
  H    -0.04223204  1   5.75716175  1  -4.47260604  1
  H     1.63096043  1   3.01647495  1  -5.16392217  1
  H     3.18493085  1   3.76417489  1  -4.82207980  1
  H     1.96692013  1   4.65116628  1  -5.74968821  1
  H     2.59138292  1  -0.95555406  1  -0.82322331  1
  H     2.20951522  1  -0.78089765  1  -2.53883846  1
  H     1.29733739  1  -1.92585617  1  -1.54358015  1
  H     2.54086944  1   1.24953641  1   0.54576932  1
  H     3.63944490  1   3.46226913  1   0.41037647  1
  H     3.16547616  1   4.98132299  1  -1.47784849  1
  H     0.14984576  1   2.54920420  1  -4.00982314  1