Accuracy

Sc(III)N6(3-) (BUQMOP)   2847 Sc(III)N6(3-) (BUQMOP)

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    #  Species Formula
  2837 Scandium(III) oxide fluorideOFSc
  2838 Scandium(III) oxide fluoride (Geo)OFSc
  2839 Scandium trifluorideF3Sc
  2840 Scandium(III) trifluoride (Geo)F3Sc
  2841 Scandium(III) tetrafluorideF4Sc
  2842 Scandium(II) tetrafluoride 2EF4Sc
  2843 Scandium(II) hexafluorideF6Sc
  2844 Scandium(II) hexafluoride 2T2gF6Sc
  2845 Dimethyl scandium(III) thiol (Geo)C2H7SSc
  2846 Sc(III)N6(3-) (BUQMOP) (Geo)C6N6S6Sc
  2847 Sc(III)N6(3-) (BUQMOP) C6N6S6Sc
  2848 Scandium(I) chlorideClSc
  2849 Scandium(I) chloride (Geo)ClSc
  2850 Scandium(III) oxide chlorideOClSc
  2851 Scandium(III) oxide chloride (Geo)OClSc
  2852 Sc(III)ClO5N(2+) (TUVXOX) (Geo)C12H23NO5ClSc
  2853 Sc(III)ClO5N(2+) (TUVXOX)C12H23NO5ClSc
  2854 Sc(III)O5Cl2(+) (WATJAC) (Geo)C10H20O5Cl2Sc
  2855 Sc(III)O5Cl2(+) (WATJAC)C10H20O5Cl2Sc
  2856 Scandium trichlorideCl3Sc
  2857 Scandium(III) trichloride (Geo)Cl3Sc


ΔHf: -15.1 kcal/mol,     REF: Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
  
 CHARGE=-3 PM7
Sc(III)N6(3-) (BUQMOP)
 H=-15.1 HR=PW91D
 Sc     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  S     5.07935328 +1    0.0000000 +0    0.0000000 +0     1     0     0
  S     5.07936446 +1  179.8420278 +1    0.0000000 +0     1     2     0
  N     2.28143104 +1    0.3288295 +1  -23.9708371 +1     1     2     3
  N     2.28158914 +1  179.4273638 +1   24.3219631 +1     1     2     4
  C     1.17212598 +1  179.2713049 +1 -143.4481346 +1     4     1     5
  C     1.17243908 +1  179.4243677 +1 -178.5892038 +1     5     1     4
  N     2.28598881 +1   89.7600177 +1  127.5954997 +1     1     2     6
  C     1.17256250 +1  179.9683626 +1 -127.4973378 +1     8     1     2
  S     1.62581794 +1  179.9891258 +1 -103.9269788 +1     9     8     7
  N     2.28662079 +1   89.9821543 +1   89.8053846 +1     1     2     8
  C     1.17248798 +1  179.9554491 +1  151.3311521 +1    11     1     2
  S     1.62596662 +1  179.9964066 +1  174.7321921 +1    12    11     5
  N     2.28898732 +1   90.2518598 +1   90.1756708 +1     1     2    11
  C     1.17245142 +1  114.0227720 +1 -179.9906357 +1    14     2     1
  S     1.62601057 +1  179.9157175 +1  135.9962602 +1    15    14     4
  N     2.28829366 +1   89.9596130 +1   90.1976963 +1     1     2    14
  C     1.17249006 +1  114.0465340 +1  179.9732273 +1    17     2     1
  S     1.62584740 +1  179.9832792 +1  135.8914306 +1    18    17     8