Accuracy
ni(ii)(h2o)6r
3538 Ni(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.
UHF CHARGE=2 SHIFT=80 TRIPLET ALLVECS SYMMETRY PM7
Ni(II)(H2O)6
<Ni-O> GR=PW91D GWT=0.2
Ni 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.08840000 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.08840000 +0 90.0000000 +0 0.0000000 +0 1 2 0
O 2.08840000 +0 90.0000000 +0 90.0000000 +0 1 2 3
O 2.08840000 +0 90.0000000 +0 90.0000000 +0 1 2 4
O 2.08840000 +0 90.0000000 +0 90.0000000 +0 1 2 5
O 2.08840000 +0 90.0000000 +0 -180.0000000 +0 1 6 2
H 0.96526441 +1 126.2159384 +1 0.0000000 +0 2 1 3
H 0.96526441 +0 126.2159384 +0 -180.0000000 +0 2 1 8
H 0.96526441 +0 126.2159384 +0 0.0000000 +0 7 1 3
H 0.96526441 +0 126.2159384 +0 -180.0000000 +0 7 1 10
H 0.96526441 +0 126.2159384 +0 0.0000000 +0 4 1 2
H 0.96526441 +0 126.2159384 +0 -180.0000000 +0 4 1 12
H 0.96526441 +0 126.2159384 +0 -180.0000000 +0 6 1 2
H 0.96526441 +0 126.2159384 +0 -180.0000000 +0 6 1 14
H 0.96526441 +0 126.2159384 +0 90.0000000 +0 3 1 2
H 0.96526441 +0 126.2159384 +0 -180.0000000 +0 3 1 16
H 0.96526441 +0 126.2159384 +0 90.0000000 +0 5 1 2
H 0.96526441 +0 126.2159384 +0 -180.0000000 +0 5 1 18
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