Accuracy

yttrium(iii) hexabromide   4627 Yttrium(III) hexabromide

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    #  Species Formula
  4617 Y(III)O4Cl3 (WAPYUH)C8H20O4Cl3Y
  4618 Yttrium(III) hexachloride (Geo)Cl6Y
  4619 Yttrium(III) hexachlorideCl6Y
  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) hexabromide Br6Y
  4628 Yttrium, dimer (Geo)Y2
  4629 Yttrium, dimer WARNINGY2
  4630 Yttrium dichloride, dimer (Geo)Cl4Y2
  4631 Yttrium dichloride, dimerCl4Y2
  4632 Zirconium, atomZr
  4633 Zirconium, anionZr
  4634 Zirconium hydrideHZr
  4635 ZrH4H4Zr
  4636 ZrH4 (Geo)H4Zr
  4637 Zr(IV)(Me)6(2-) (JAMWOJ) (Geo)C6H18Zr


ΔHf: -231.4 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.: -4.2 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) hexabromide
 I=-4.234 IR=PW91D H=-231.4 HR=PW91D
 
  Y     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Br     2.89818930 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Br     2.89818930 +1   90.0000000 +1    0.0000000 +0     1     2     0
 Br     2.89818930 +1   90.0000000 +1   90.0000000 +1     1     2     3
 Br     2.89818930 +1   90.0000000 +1  180.0000000 +1     1     2     3
 Br     2.89818930 +1   90.0000000 +1  -90.0000000 +1     1     2     3
 Br     2.89818930 +1  180.0000000 +1    0.0000000 +1     1     2     3
 
   2  1    3    4    5    6    7