Accuracy

y(ii)(h2o)6r   4567 Y(II)(H2O)6 (Geo)

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    #  Species Formula
  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
  4576 Y(III)O9 (VARQOU) (Geo)C12H15O15Y
  4577 Y(III)O9 (VARQOU)C12H15O15Y


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=2 UHF SHIFT=80 PM7
Y(II)(H2O)6
 <Y-O> GR=PW91D
  Y     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.43740900 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.24178617 +1  107.5585463 +1    0.0000000 +0     1     2     0
  O     2.23940914 +1  107.1055995 +1  116.8136885 +1     1     2     3
  O     2.25308965 +1   68.4625856 +1   62.6216573 +1     1     2     4
  O     2.25537095 +1   70.6578902 +1  118.1486039 +1     1     2     5
  O     2.22147129 +1  109.6758694 +1 -179.6084943 +1     1     6     2
  H     0.97918031 +1  125.3251536 +1  -64.1272939 +1     2     1     3
  H     0.98909528 +1  110.2112759 +1  127.3535732 +1     2     1     8
  H     1.01698323 +1  108.8166563 +1  116.7687929 +1     7     1     3
  H     0.99429530 +1  124.2689610 +1  125.4535158 +1     7     1    10
  H     0.99272104 +1  124.2861924 +1  -64.1655571 +1     4     1     2
  H     1.01039501 +1  110.2726838 +1  126.5323608 +1     4     1    12
  H     0.98749904 +1  124.4269814 +1 -116.7289631 +1     6     1     2
  H     1.00705853 +1  109.6754862 +1 -126.3627134 +1     6     1    14
  H     0.99053309 +1  124.6064387 +1   54.1674094 +1     3     1     2
  H     1.01348044 +1  108.5034461 +1  125.5475375 +1     3     1    16
  H     0.98887082 +1  124.3976194 +1  127.0152365 +1     5     1     2
  H     1.00657634 +1  111.4614902 +1 -128.2687193 +1     5     1    18