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

yttrium(iii) oxide chloride   4605 Yttrium(III) oxide chloride

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    #  Species Formula
  4595 Yttrium(II) sulfideSY
  4596 YO6N3 (BUTKEG) (Geo)C23H24N3O6S3Y
  4597 YO6N3 (BUTKEG)C23H24N3O6S3Y
  4598 Y(III)O9 (CEXFAM) (Geo)C6H18N3O12S3Y
  4599 Y(III)O9 (CEXFAM)C6H18N3O12S3Y
  4600 Y(III)N6(3-) (KAKQES) (Geo)C6N6S6Y
  4601 Y(III)N6(3-) (KAKQES)C6N6S6Y
  4602 Yttrium(I) monochloride (Geo)ClY
  4603 Yttrium(I) chlorideClY
  4604 Yttrium(III) oxide chloride (Geo)OClY
  4605 Yttrium(III) oxide chloride OClY
  4606 Y(Cp)2O2Cl (AGUVUT) (Geo)C28H30O2ClY
  4607 Y(Cp)2O2Cl (AGUVUT)C28H30O2ClY
  4608 Y(III)O7Cl(2+) (FIZKOO) (Geo)C12H28O8ClY
  4609 Y(III)O7Cl(2+) (FIZKOO)C12H28O8ClY
  4610 Yttrium(III) trichloride (Geo)Cl3Y
  4611 Yttrium(III) trichlorideCl3Y
  4612 Y(III)N4Cl3 (YIQMUG) (Geo)C20H20N4Cl3Y
  4613 Y(III)N4Cl3 (YIQMUG)C20H20N4Cl3Y
  4614 Y(III)Cl3O2N2 (TIMNIM) (Geo)C4H10N2O2Cl3Y
  4615 Y(III)Cl3O2N2 (TIMNIM)C4H10N2O2Cl3Y


ΔHf: -100.6 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.
Dipole: 7.2 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.: 6.0 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.
  
 SHIFT=30 PM7
Yttrium(III) oxide chloride
 DR=PW91D I=5.971 D=7.153 IR=PW91D H=-100.6 HR=PW91D
  O     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  Y     1.67559507 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Cl     2.57442143 +1  179.9725600 +1    0.0000000 +0     2     1     0