PM7 Accuracy

t-butyl isopropyl ether    807 t-Butyl isopropyl ether

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    #  Species Formula
   797 Bicyclo[2.2.1]heptan-7-olC7H12O
   798 cis-1,2-EpoxycycloheptaneC7H12O
   799 CycloheptanoneC7H12O
   800 2,4-Dimethyl 3-pentanoneC7H14O
   801 2-Methyl cis-cyclohexanolC7H14O
   802 3,3-Dimethyl-2-pentanoneC7H14O
   803 4-HeptanoneC7H14O
   804 HeptanalC7H14O
   805 t-Butyl ethyl ketoneC7H14O
   806 n-HeptanolC7H16O
   807 t-Butyl isopropyl ether C7H16O
   808 BenzofuranC8H6O
   809 1,3-Dihydro isobenzofuranC8H8O
   810 1-PhenylethenolC8H8O
   811 2,3-Dihydro-benzofuranC8H8O
   812 AcetophenoneC8H8O
   813 2,3-Dimethyl phenolC8H10O
   814 2,4-Dimethyl phenolC8H10O
   815 2,5-Dimethyl phenolC8H10O
   816 2,6-Dimethyl phenolC8H10O
   817 2-Ethyl phenolC8H10O


DHf: -85.5 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
t-Butyl isopropyl ether
 H=-85.5 HR=NIST
  C     0.00362275  1  -0.00713167  1   0.00325878  1
  C    -0.98696740  1  -1.15817896  1   0.21690156  1
  C     1.19059337  1  -0.10733149  1   0.96891696  1
  C     0.48891419  1   0.03415598  1  -1.45542513  1
  O    -0.64648375  1   1.24666609  1   0.12363824  1
  C    -1.23644470  1   1.58574109  1   1.36926918  1
  C    -0.55781884  1   2.88756271  1   1.80928746  1
  C    -2.72820234  1   1.79476237  1   1.08897385  1
  H    -1.33169641  1  -1.21639613  1   1.25302481  1
  H    -1.87236088  1  -1.02406300  1  -0.41597626  1
  H    -0.53346710  1  -2.12100991  1  -0.03762498  1
  H     1.84438594  1   0.76695645  1   0.86769282  1
  H     0.86911074  1  -0.15618955  1   2.01291707  1
  H     1.78906731  1  -1.00062099  1   0.76499089  1
  H    -0.35667846  1   0.16413122  1  -2.14132523  1
  H     1.16125583  1   0.88505689  1  -1.61590390  1
  H     1.01763415  1  -0.88271027  1  -1.72541585  1
  H    -1.08576112  1   0.78649962  1   2.12417197  1
  H     0.51378060  1   2.73152592  1   1.97313871  1
  H    -0.65256482  1   3.65428480  1   1.03064618  1
  H    -0.99797522  1   3.27839654  1   2.72962113  1
  H    -2.87225695  1   2.52392172  1   0.28194800  1
  H    -3.19843663  1   0.86163879  1   0.76155108  1
  H    -3.25455955  1   2.15771838  1   1.97516503  1