Accuracy

t-butyl methyl ether    777 t-Butyl methyl ether

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    #  Species Formula
   767 Diethyl etherC4H10O
   768 t-ButanolC4H10O
   769 C-C-C-C-C-O (Geo)C5O
   770 2,3-Dihydro-5-methyl-furanC5H8O
   771 2-EthylacroleinC5H8O
   772 3,4-Dihydro-2H-pyranC5H8O
   773 3-Penten-2-oneC5H8O
   774 CyclopentanoneC5H8O
   775 Diethyl ketoneC5H10O
   776 TetrahydropyranC5H10O
   777 t-Butyl methyl ether C5H12O
   778 Phenoxy, anionC6H5O
   779 PhenolC6H6O
   780 4-Methyl-3-penten-2-oneC6H10O
   781 CyclohexanoneC6H10O
   782 Methyl neopentyl ketoneC6H12O
   783 Di-isopropyl etherC6H14O
   784 BenzaldehydeC7H6O
   785 AnisoleC7H8O
   786 m-CresolC7H8O
   787 o-CresolC7H8O


ΔHf: -67.8 kcal/mol,     REF: Assessment of Gaussian-3 and Density Functional Theories for a Larger Test Set" L. A. Curtiss, K. Raghavachari, P. C. Redfern, and J. A. Pople, Journal of Chemical Physics, 112, 7374 (2000).
  
 PM7
t-Butyl methyl ether
 H=-67.8 HR=G3-99
  C    -0.00173384 +1  -0.00477366 +1  -0.02088782 +1
  C     0.24310613 +1   1.50808478 +1  -0.05836886 +1
  C    -1.50018301 +1  -0.32297356 +1  -0.05594607 +1
  C     0.74001481 +1  -0.70860001 +1  -1.16944402 +1
  O     0.61964669 +1  -0.59506096 +1   1.11396082 +1
  C     0.16481379 +1  -0.17929919 +1   2.38247131 +1
  H    -0.30933154 +1   2.03329971 +1   0.72615685 +1
  H     1.30735889 +1   1.73080652 +1   0.08160459 +1
  H    -0.06672027 +1   1.93155832 +1  -1.01896598 +1
  H    -1.67397497 +1  -1.38660377 +1   0.14731881 +1
  H    -2.05964291 +1   0.25200791 +1   0.68809757 +1
  H    -1.92759710 +1  -0.09532092 +1  -1.03711417 +1
  H     1.81832211 +1  -0.51717265 +1  -1.10973167 +1
  H     0.60603014 +1  -1.79544538 +1  -1.11023167 +1
  H     0.38307864 +1  -0.36825072 +1  -2.14380853 +1
  H     0.33311397 +1   0.89003649 +1   2.53603714 +1
  H    -0.88801092 +1  -0.43469122 +1   2.53082907 +1
  H     0.79689055 +1  -0.76289470 +1   3.06543476 +1