PM7 Accuracy

Hexanitroethane   1474 Hexanitroethane

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    #  Species Formula
  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
  1474 Hexanitroethane C2N6O12
  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
  1483 Lithium fluoride (Geo)LiF
  1484 Lithium fluorideLiF


DHf: 42.8 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
Hexanitroethane
 H=42.8 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.53565490  1    0.0000000  0    0.0000000  0     1     0     0
  N     1.55419024  1  111.8883865  1    0.0000000  0     1     2     0
  N     1.55482914  1  111.8707169  1 -120.0388063  1     1     2     3
  N     1.55460427  1  111.8350135  1 -119.9292080  1     1     2     4
  N     1.55400594  1  111.8800772  1 -179.8364476  1     2     1     3
  N     1.55479040  1  111.8650573  1  119.9973301  1     2     1     6
  N     1.55492485  1  111.8578306  1  119.9516103  1     2     1     7
  O     1.20476353  1  114.8479357  1  -33.7805604  1     4     1     2
  O     1.20015659  1  115.6843239  1 -179.1261174  1     4     1     9
  O     1.20493187  1  114.8247493  1  -34.1663225  1     3     1     2
  O     1.20026233  1  115.7253431  1 -179.1222841  1     3     1    11
  O     1.20021556  1  115.7250721  1  146.0380458  1     5     1     2
  O     1.20488448  1  114.8375124  1  179.2750884  1     5     1    13
  O     1.20490609  1  114.8343609  1   33.6145534  1     6     2     1
  O     1.20020470  1  115.7361175  1  179.2050407  1     6     2    15
  O     1.20479636  1  114.8443125  1   33.6703838  1     7     2     1
  O     1.20025656  1  115.7001458  1  179.2442624  1     7     2    17
  O     1.20474862  1  114.8341933  1   33.9109628  1     8     2     1
  O     1.20027948  1  115.6985305  1  179.1946337  1     8     2    19