PM7 Accuracy

2,4,6-trinitrophenetole   1463 2,4,6-Trinitrophenetole

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    #  Species Formula
  1453 Li(I)O6(+) (LOLNOP01)H30LiC12O6
  1454 Li(I)O4 (FECWIT) (Geo)H10LiC6NO6
  1455 Li(I)O4 (FECWIT)H10LiC6NO6
  1456 Trinitromethane (Geo)HCN3O6
  1457 TrinitromethaneHCN3O6
  1458 1,1,1-TrinitroethaneC2H3N3O6
  1459 2,4,6-TrinitrotolueneC7H5N3O6
  1460 2-(Diacetoxymethyl)-5-nitrofuranC9H9NO7
  1461 ASP-ASPC8H11N2O7
  1462 2,4,6-TrinitroanisoleC7H5N3O7
  1463 2,4,6-Trinitrophenetole C8H7N3O7
  1464 Be(II)O4(2-) (MALBEK) (Geo)H4BeC6O8
  1465 Be(II)O4(2-) (MALBEK)H4BeC6O8
  1466 TetraethylpyromellitateC18H22O8
  1467 Tetrapropyl 1,2,4,5-benzene tetracarboxylateC22H30O8
  1468 Beryllium (EDTA) (Geo)H12BeC10N2O8
  1469 Beryllium (EDTA)H12BeC10N2O8
  1470 TetranitromethaneCN4O8
  1471 Glycerol trinitrateC3H5N3O9
  1472 Pentaerythritol tetranitrateC5H8N4O12
  1473 Pentaerythritol tetranitrate (Geo)C5H8N4O12


DHf: -20.1 kcal/mol,     REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
  
 PM7
2,4,6-Trinitrophenetole
 H=-20.1,1.1 HR=C&P1970
  C     0.03166429  1  -0.00686407  1   0.08708129  1
  C     1.44311020  1   0.03627112  1   0.10268179  1
  C     2.06306855  1   1.32022280  1  -0.00244654  1
  C     1.31604078  1   2.48744891  1  -0.02984508  1
  C    -0.08139184  1   2.40428205  1   0.02337423  1
  C    -0.72316769  1   1.16856002  1   0.07953655  1
  O     2.32929902  1  -0.93415506  1   0.22319324  1
  N     3.51521398  1   1.43718544  1  -0.06096501  1
  H     1.81627849  1   3.47372063  1  -0.08453707  1
  N    -0.86857340  1   3.62676740  1   0.00719260  1
  H    -1.82758423  1   1.11920967  1   0.11066387  1
  N    -0.72972745  1  -1.24413628  1   0.02318032  1
  O    -1.64350150  1  -1.38459185  1   0.81459966  1
  O    -0.43496356  1  -2.05033896  1  -0.84068867  1
  O     4.15031307  1   0.56550707  1  -0.61771307  1
  O     4.00240313  1   2.43432617  1   0.44536099  1
  O    -2.08080078  1   3.52163248  1   0.06798140  1
  O    -0.27000973  1   4.68479849  1  -0.06841877  1
  C     2.03249296  1  -2.26633710  1   0.67059796  1
  H     1.36514840  1  -2.78097052  1  -0.04050437  1
  H     3.05878384  1  -2.69186887  1   0.55981043  1
  C     1.55857578  1  -2.26930662  1   2.10353193  1
  H     2.21650518  1  -1.67425429  1   2.75365904  1
  H     0.53946548  1  -1.88203135  1   2.22906239  1
  H     1.55164642  1  -3.29317751  1   2.51063539  1