PM7 Accuracy

2-isopropyl-4-methylphenol    874 2-Isopropyl-4-methylphenol

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    #  Species Formula
   864 2,6-Dimethyl-4-heptanoneC9H18O
   865 2-NonanoneC9H18O
   866 3,3,4,4-Tetramethyl-2-pentanoneC9H18O
   867 5-NonanoneC9H18O
   868 Di-tert-butyl ketoneC9H18O
   869 1-NonanolC9H20O
   870 Amyl-t-butyl etherC9H20O
   871 Butyl 1,1-dimethylpropyl etherC9H20O
   872 4-Phenyl-3-buten-2-oneC10H10O
   873 2-AdamantoneC10H14O
   874 2-Isopropyl-4-methylphenol C10H14O
   875 2-Isopropyl-5-methylphenolC10H14O
   876 2-Isopropyl-6-methylphenolC10H14O
   877 2-Methyl-5-isopropylphenolC10H14O
   878 3-Isopropyl-2-methylphenolC10H14O
   879 3-Methyl-2-isopropylphenolC10H14O
   880 3-Methyl-5-isopropylphenolC10H14O
   881 4-Isopropyl-2-methylphenolC10H14O
   882 4-Isopropyl-3-methylphenolC10H14O
   883 4-Methyl-3-isopropylphenolC10H14O
   884 m-tert-ButylphenolC10H14O


DHf: -47.4 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
2-Isopropyl-4-methylphenol
 H=-47.42 HR=NIST
  C    -0.00555866  1   0.00686556  1   0.03609260  1
  C     1.32814951  1  -0.04688242  1  -0.37787191  1
  C     1.94323151  1   1.15744038  1  -0.73681381  1
  C     1.26339755  1   2.38138426  1  -0.70419796  1
  C    -0.06061749  1   2.40120715  1  -0.29255300  1
  C    -0.69957757  1   1.21448600  1   0.08543906  1
  C     2.03053865  1  -1.37547503  1  -0.41309889  1
  C     2.52563521  1  -1.70604396  1  -1.82796797  1
  C     3.17499582  1  -1.41208243  1   0.60853107  1
  H     1.29894260  1  -2.17845023  1  -0.12399307  1
  O     3.23647270  1   1.25901773  1  -1.14350279  1
  H    -0.51164584  1  -0.91363469  1   0.32511878  1
  C    -2.11928991  1   1.25791163  1   0.54025604  1
  H     1.78382652  1   3.28892904  1  -1.00082337  1
  H     3.35907142  1  -1.07274280  1  -2.14942408  1
  H     1.71982548  1  -1.57393274  1  -2.56173057  1
  H     2.86649435  1  -2.74562384  1  -1.89123989  1
  H     2.79255711  1  -1.24022918  1   1.62321397  1
  H     3.93493439  1  -0.64589514  1   0.42408147  1
  H     3.67822675  1  -2.38507207  1   0.60387757  1
  H    -2.23011449  1   1.88462122  1   1.43756860  1
  H    -2.77346551  1   1.67817900  1  -0.23735200  1
  H    -2.51720245  1   0.26669317  1   0.79284058  1
  H     3.68824093  1   0.37685536  1  -1.18087155  1
  H    -0.60726105  1   3.34215737  1  -0.26301415  1