Accuracy

y(ii)(h2o)6   4566 Y(II)(H2O)6

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    #  Species Formula
  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)6 H12O6Y
  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


ΔHf: -50.6 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.
  
 CHARGE=2 UHF RELSCF=100 PM7
Y(II)(H2O)6
 H=-50.6 HR=PW91D
  Y     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.24879412 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.26041322 +1  108.6851683 +1    0.0000000 +0     1     2     0
  O     2.25915233 +1  107.1269384 +1  116.9527392 +1     1     2     3
  O     2.25150717 +1   71.7511884 +1   63.1570686 +1     1     2     4
  O     2.25352921 +1   71.9284522 +1  117.2623789 +1     1     2     5
  O     2.25887329 +1  109.5987603 +1 -179.3668699 +1     1     6     2
  H     0.99068823 +1  124.1043510 +1  -62.4147699 +1     2     1     3
  H     1.01004610 +1  109.5027777 +1  125.6943041 +1     2     1     8
  H     1.00753286 +1  109.6814951 +1  116.4014696 +1     7     1     3
  H     0.98863423 +1  125.0936492 +1  126.8836288 +1     7     1    10
  H     0.98949239 +1  124.1404508 +1  -61.0973522 +1     4     1     2
  H     1.00826959 +1  109.6066861 +1  125.8370957 +1     4     1    12
  H     0.98950400 +1  124.9326834 +1 -113.3621394 +1     6     1     2
  H     1.00748576 +1  110.4190569 +1 -127.9074712 +1     6     1    14
  H     0.98828210 +1  124.6545988 +1   51.4670788 +1     3     1     2
  H     1.00594875 +1  110.3749874 +1  127.5723866 +1     3     1    16
  H     0.98970904 +1  125.1264176 +1  126.1618086 +1     5     1     2
  H     1.00968155 +1  109.3694352 +1 -126.7559834 +1     5     1    18