Accuracy

yttrium(iii) oxide fluoride   4581 Yttrium(III) oxide fluoride

(Previous)     (Back)     (Next)         Geometry predicted using PM7

    

    #  Species Formula
  4571 Y(III)O8 (YACACT)C15H25O8Y
  4572 Y(III)O9(3+) (AYETHS01) (Geo)H18O9Y
  4573 Y(III)O9(3+) (AYETHS01)H18O9Y
  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 fluoride OFY
  4582 Yttrium(III) trifluorideF3Y
  4583 Yttrium(III) tetrafluoride, anionF4Y
  4584 Yttrium(III) hexafluorideF6Y
  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


ΔHf: -139.1 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: 7.3 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.: 5.6 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
Yttrium(III) oxide fluoride
 DR=PW91D I=5.6 D=7.339 IR=PW91D H=-139.1 HR=PW91D
  O     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  Y     1.68147516 +1    0.0000000 +0    0.0000000 +0     1     0     0
  F     2.06334687 +1  179.9736086 +1    0.0000000 +0     2     1     0