PM7 Accuracy

pentaerythritol tetranitrate   1472 Pentaerythritol tetranitrate

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    #  Species Formula
  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 trinitrateC3H5N3O9
  1472 Pentaerythritol tetranitrate C5H8N4O12
  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
  1482 Helium fluoride anion (Geo)HeF


DHf: -92.5 kcal/mol,     REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
  
 PM7
Pentaerythritol tetranitrate
 H=-92.5 HR=C&P1970 S=146.92 CP=70.45
  C    -0.01049693  1   0.07755731  1   0.15019601  1
  C     1.52940367  1   0.09938171  1   0.17591485  1
  C     2.04441251  1   1.55023868  1   0.13696020  1
  H     3.14821711  1   1.60914675  1   0.19954398  1
  C     1.98623195  1  -0.59830162  1   1.47064964  1
  C     2.09554729  1  -0.63309598  1  -1.05586778  1
  O     1.46416386  1   2.13051032  1   1.31048433  1
  H     1.69742395  1   2.09538698  1  -0.76208054  1
  H    -0.41912931  1  -0.95078358  1   0.15314897  1
  O    -0.32181004  1   0.70093997  1  -1.10030481  1
  H    -0.45251348  1   0.65074881  1   0.98869441  1
  H     1.61587970  1  -0.08720370  1   2.38022858  1
  O     3.41256456  1  -0.48683582  1   1.41178675  1
  H     1.68955993  1  -1.66508461  1   1.50166002  1
  H     1.75094716  1  -0.17553450  1  -2.00483951  1
  O     1.59730278  1  -1.96541127  1  -0.90666194  1
  H     3.20143288  1  -0.67877273  1  -1.05214075  1
  N     1.77158442  1   3.49454816  1   1.50377349  1
  O     2.46300219  1   4.02239933  1   0.67082505  1
  O     1.27161760  1   3.92262253  1   2.50687372  1
  N    -1.69375070  1   0.96958305  1  -1.30004525  1
  O    -2.44779435  1   0.64872091  1  -0.41765282  1
  O    -1.89102350  1   1.49302905  1  -2.36121828  1
  N     4.09494237  1  -1.13718975  1   2.46226150  1
  O     3.42222463  1  -1.71203227  1   3.27911399  1
  O     5.28358581  1  -1.00469200  1   2.36552847  1
  N     1.58360433  1  -2.73772843  1  -2.08875120  1
  O     1.99602476  1  -2.21681999  1  -3.09292176  1
  O     1.14726766  1  -3.83774368  1  -1.88919466  1