Accuracy

yttrium(iii) hexafluoride   4584 Yttrium(III) hexafluoride

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    #  Species Formula
  4574 Y(III)O9 (BONTUT) (Geo)H6N3O12Y
  4575 Y(III)O9 (BONTUT)H6N3O12Y
  4576 Y(III)O9 (VARQOU) (Geo)C12H15O15Y
  4577 Y(III)O9 (VARQOU)C12H15O15Y
  4578 Y(III)O9 (AFARII) (Geo)C18H15N6O18Y
  4579 Y(III)O9 (AFARII)C18H15N6O18Y
  4580 Yttrium(I) fluorideFY
  4581 Yttrium(III) oxide fluorideOFY
  4582 Yttrium(III) trifluorideF3Y
  4583 Yttrium(III) tetrafluoride, anionF4Y
  4584 Yttrium(III) hexafluoride F6Y
  4585 Y(III)O6 (HEDJOP) (Geo)C18H23O6F18Y
  4586 Y(III)O8 (COQDUH) (Geo)C15H7O8F18Y
  4587 Y(III)O8 (COQDUH)C15H7O8F18Y
  4588 Y(III)O8 (ERUYAR) (Geo)C19H13O8F18Y
  4589 Y(III)O8 (ERUYAR)C19H13O8F18Y
  4590 Y(III)O8(-) (CYSFAC10) (Geo)C20H4O8F24Y
  4591 Y(III)O8(-) (CYSFAC10)C20H4O8F24Y
  4592 Yttrium(II) sulfide (Geo)SY
  4593 Yttrium(II) sulfideSY
  4594 YO6N3 (BUTKEG) (Geo)C23H24N3O6S3Y


ΔHf: -426.6 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.: -6.4 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) hexafluoride
 I=-6.437 IR=PW91D H=-426.6 HR=PW91D
 
  Y     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  F     2.16816118 +1    0.0000000 +0    0.0000000 +0     1     0     0
  F     2.16816118 +1   90.0000000 +1    0.0000000 +0     1     2     0
  F     2.16816118 +1   90.0000000 +1   90.0000000 +1     1     2     3
  F     2.16816118 +1   90.0000000 +1  180.0000000 +1     1     2     3
  F     2.16816118 +1   90.0000000 +1  -90.0000000 +1     1     2     3
  F     2.16816118 +1  180.0000000 +1    0.0000000 +1     1     2     3
 
   2  1    3    4    5    6    7