PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

scandium(iii) oxide chloride   2851 Scandium(III) oxide chloride

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    #  Species Formula
  2841 Scandium(III) trifluoride (Geo)F3Sc
  2842 Scandium(III) tetrafluorideF4Sc
  2843 Scandium(II) tetrafluoride 2EF4Sc
  2844 Scandium(II) hexafluorideF6Sc
  2845 Scandium(II) hexafluoride 2T2gF6Sc
  2846 Dimethyl scandium(III) thiol (Geo)C2H7SSc
  2847 Sc(III)N6(3-) (BUQMOP) (Geo)C6N6S6Sc
  2848 Sc(III)N6(3-) (BUQMOP)C6N6S6Sc
  2849 Scandium(I) chlorideClSc
  2850 Scandium(I) chloride (Geo)ClSc
  2851 Scandium(III) oxide chloride OClSc
  2852 Scandium(III) oxide chloride (Geo)OClSc
  2853 Sc(III)ClO5N(2+) (TUVXOX) (Geo)C12H23NO5ClSc
  2854 Sc(III)ClO5N(2+) (TUVXOX)C12H23NO5ClSc
  2855 Sc(III)O5Cl2(+) (WATJAC) (Geo)C10H20O5Cl2Sc
  2856 Sc(III)O5Cl2(+) (WATJAC)C10H20O5Cl2Sc
  2857 Scandium trichlorideCl3Sc
  2858 Scandium(III) trichloride (Geo)Cl3Sc
  2859 Sc(III)N3Cl3 (NEZWEU) (Geo)C9H21N3Cl3Sc
  2860 Sc(III)N3Cl3 (NEZWEU)C9H21N3Cl3Sc
  2861 Sc(III)NCl3O2 (CORLAW) (Geo)C6H13NO2Cl3Sc


ΔHf: -102.1 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.
Dipole: 6.2 Debye,     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.
I.P.: 6.5 eV,     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.
  
 PM7
Scandium(III) oxide chloride
 I=6.5 IR=PW91D D=6.216 DR=PW91D H=-102.05 HR=PW91D
 Sc     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     1.66342389 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Cl     2.34435143 +1  179.6084675 +1  180.0000000 +0     1     2     0