Accuracy

yttrium(iii) hexachloride   4619 Yttrium(III) hexachloride

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    #  Species Formula
  4609 Yttrium(III) trichlorideCl3Y
  4610 Y(III)N4Cl3 (YIQMUG) (Geo)C20H20N4Cl3Y
  4611 Y(III)N4Cl3 (YIQMUG)C20H20N4Cl3Y
  4612 Y(III)Cl3O2N2 (TIMNIM) (Geo)C4H10N2O2Cl3Y
  4613 Y(III)Cl3O2N2 (TIMNIM)C4H10N2O2Cl3Y
  4614 Y(III)O4Cl3 (FUXPET) (Geo)C6H14O4Cl3Y
  4615 Y(III)O4Cl3 (FUXPET)C6H14O4Cl3Y
  4616 Y(III)O4Cl3 (WAPYUH) (Geo)C8H20O4Cl3Y
  4617 Y(III)O4Cl3 (WAPYUH)C8H20O4Cl3Y
  4618 Yttrium(III) hexachloride (Geo)Cl6Y
  4619 Yttrium(III) hexachloride Cl6Y
  4620 Yttrium(I) monobromide (Geo)BrY
  4621 Yttrium(I) bromideBrY
  4622 Y(III)N4Br2 (EROZIU) (Geo)C17H35N4Br2Y
  4623 Y(III)N4Br2 (EROZIU)C17H35N4Br2Y
  4624 Yttrium(III) tribromide (Geo)Br3Y
  4625 Yttrium(III) tribromideBr3Y
  4626 Yttrium(III) hexabromide (Geo)Br6Y
  4627 Yttrium(III) hexabromideBr6Y
  4628 Yttrium, dimer (Geo)Y2
  4629 Yttrium, dimer WARNINGY2


ΔHf: -281.4 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.
I.P.: -4.5 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.
  
 CHARGE=-3 SYMMETRY PM7
Yttrium(III) hexachloride
 I=-4.517 IR=PW91D H=-281.4 HR=PW91D
 
  Y     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Cl     2.76409942 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Cl     2.76409942 +1   90.0000000 +1    0.0000000 +0     1     2     0
 Cl     2.76409942 +1   90.0000000 +1   90.0000000 +1     1     2     3
 Cl     2.76409942 +1   90.0000000 +1  180.0000000 +1     1     2     3
 Cl     2.76409942 +1   90.0000000 +1  -90.0000000 +1     1     2     3
 Cl     2.76409942 +1  180.0000000 +1    0.0000000 +1     1     2     3
 
   2  1    3    4    5    6    7