PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
y(ii)(h2o)6r
4569 Y(II)(H2O)6 (Geo)
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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