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

yttrium(iii) oxide fluoride   4583 Yttrium(III) oxide fluoride

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    #  Species Formula
  4573 Y(III)O8 (YACACT)C15H25O8Y
  4574 Y(III)O9(3+) (AYETHS01) (Geo)H18O9Y
  4575 Y(III)O9(3+) (AYETHS01)H18O9Y
  4576 Y(III)O9 (BONTUT) (Geo)H6N3O12Y
  4577 Y(III)O9 (BONTUT)H6N3O12Y
  4578 Y(III)O9 (VARQOU) (Geo)C12H15O15Y
  4579 Y(III)O9 (VARQOU)C12H15O15Y
  4580 Y(III)O9 (AFARII) (Geo)C18H15N6O18Y
  4581 Y(III)O9 (AFARII)C18H15N6O18Y
  4582 Yttrium(I) fluorideFY
  4583 Yttrium(III) oxide fluoride OFY
  4584 Yttrium(III) trifluorideF3Y
  4585 Yttrium(III) tetrafluoride, anionF4Y
  4586 Yttrium(III) hexafluorideF6Y
  4587 Y(III)O6 (HEDJOP) (Geo)C18H23O6F18Y
  4588 Y(III)O8 (COQDUH) (Geo)C15H7O8F18Y
  4589 Y(III)O8 (COQDUH)C15H7O8F18Y
  4590 Y(III)O8 (ERUYAR) (Geo)C19H13O8F18Y
  4591 Y(III)O8 (ERUYAR)C19H13O8F18Y
  4592 Y(III)O8(-) (CYSFAC10) (Geo)C20H4O8F24Y
  4593 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