PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
y(h2o)6r
4567 Yttrium(III) hexaquo (Geo)
(Previous)
(Back)
(Next)
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