PM7 Accuracy

glycerol trinitrate   1471 Glycerol trinitrate

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    #  Species Formula
  1461 ASP-ASPC8H11N2O7
  1462 2,4,6-TrinitroanisoleC7H5N3O7
  1463 2,4,6-TrinitrophenetoleC8H7N3O7
  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 trinitrate C3H5N3O9
  1472 Pentaerythritol tetranitrateC5H8N4O12
  1473 Pentaerythritol tetranitrate (Geo)C5H8N4O12
  1474 HexanitroethaneC2N6O12
  1475 Bis(2,2,2-trinitroethyl)-amineC4H5N7O12
  1476 Fluorine, cationF
  1477 Fluorine, 2S(g) 2s(1)2p(6)F
  1478 Fluorine, atomF
  1479 Fluoride, anionF
  1480 Hydrogen fluoride (Geo)HF
  1481 Hydrogen fluorideHF


DHf: -64.7 kcal/mol,     REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
  
 PM7
Glycerol trinitrate
 HR=C&P1970 H=-64.7 S=130.47 CP=55.98
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.54017494  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.53022980  1  111.6671306  1    0.0000000  0     2     1     0
  O     1.41415448  1  109.8921520  1  -55.6918937  1     1     2     3
  O     1.41743116  1  110.9994082  1  168.6083813  1     3     2     1
  O     1.42538330  1  103.4730605  1 -170.2289281  1     2     1     4
  H     1.11882440  1  110.5712142  1   69.0569676  1     2     1     4
  H     1.10673738  1  111.6012528  1  178.8040476  1     1     2     3
  H     1.11068854  1  112.4827374  1   56.6632437  1     1     2     3
  H     1.10835458  1  111.9675652  1   42.8723549  1     3     2     1
  H     1.11351225  1  112.0700518  1  -79.9654480  1     3     2     1
  N     1.42153925  1  115.7341356  1  -81.3629235  1     4     1     2
  N     1.41455714  1  115.7378095  1  -79.3513543  1     5     3     2
  N     1.41806911  1  116.9462765  1 -132.1671259  1     6     2     1
  O     1.20411351  1  116.7971644  1    0.2790019  1    12     4     1
  O     1.19793223  1  111.5273349  1 -179.4188938  1    12     4     1
  O     1.20664914  1  116.9253952  1    1.4422325  1    13     5     3
  O     1.19895820  1  111.9990907  1 -178.5916757  1    13     5     3
  O     1.20257333  1  117.6403161  1    3.7148214  1    14     6     2
  O     1.19897956  1  110.9476633  1 -176.8245057  1    14     6     2