Accuracy

y(h2o)6r   4565 Yttrium(III) hexaquo (Geo)

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    #  Species Formula
  4555 Y(III)N8(3+) (ROGRUA)C8H32N8Y
  4556 Y(III)N9(3+) (XAWXIC) (Geo)C45H33N9Y
  4557 Y(III)N9(3+) (XAWXIC)C45H33N9Y
  4558 Yttrium(II) oxide (Geo)OY
  4559 Yttrium(II) oxideOY
  4560 Yttrium oxide, anionOY
  4561 Y(Cp)3O (BACZOU) (Geo)C19H23OY
  4562 Y(Cp)3O (BACZOU)C19H23OY
  4563 Y(III)(Cp)2O2(+) (PEZDAZ) (Geo)C16H22O2Y
  4564 Y(III)(Cp)2O2(+) (PEZDAZ)C16H22O2Y
  4565 Yttrium(III) hexaquo (Geo) H12O6Y
  4566 Y(II)(H2O)6H12O6Y
  4567 Y(II)(H2O)6 (Geo)H12O6Y
  4568 Y(III)O8(3+) (BEJDOJ) (Geo)H16O8Y
  4569 Y(III)O8(3+) (BEJDOJ)H16O8Y
  4570 Y(III)O8 (YACACT) (Geo)C15H25O8Y
  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


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) hexaquo
 <Y-O> GR=PW91D
 
  Y     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.35800000 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.35800000 +0   90.0000000 +0    0.0000000 +0     1     2     0
  O     2.35800000 +0   90.0000000 +0   90.0000000 +0     1     2     3
  O     2.35800000 +0   90.0000000 +0  180.0000000 +0     1     2     3
  O     2.35800000 +0   90.0000000 +0  -90.0000000 +0     1     2     3
  O     2.35800000 +0  180.0000000 +0    0.0000000 +0     1     2     3
  H     0.98162104 +1  127.0599028 +1    0.0000000 +0     2     1     3
  H     0.98162104 +0  127.0599028 +0  180.0000000 +0     2     1     3
  H     0.98162104 +0  127.0599028 +0    0.0000000 +0     7     1     3
  H     0.98162104 +0  127.0599028 +0  180.0000000 +0     7     1     3
  H     0.98162104 +0  127.0599028 +0   90.0000000 +0     4     1     3
  H     0.98162104 +0  127.0599028 +0  -90.0000000 +0     4     1     3
  H     0.98162104 +0  127.0599028 +0   90.0000000 +0     6     1     3
  H     0.98162104 +0  127.0599028 +0  -90.0000000 +0     6     1     3
  H     0.98162104 +0  127.0599028 +0   90.0000000 +0     3     1     2
  H     0.98162104 +0  127.0599028 +0  -90.0000000 +0     3     1     2
  H     0.98162104 +0  127.0599028 +0   90.0000000 +0     5     1     2
  H     0.98162104 +0  127.0599028 +0  -90.0000000 +0     5     1     2
 
   2  1    3    4    5    6    7
   8  1    9   10   11   12   13   14   15   16   17   18
   8  1   19
   8  2    9   10   11   12   13   14   15   16   17   18
   8  2   19