Accuracy
Ni(II)(H2O)4r
3528 Ni(II)(H2O)4 (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=200 TRIPLET PM7
Ni(II)(H2O)4
<Ni-O> GR=PW91D
Ni 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 1.89510000 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 1.83466031 +1 88.5972306 +1 0.0000000 +0 1 2 0
O 1.81382651 +1 91.3990735 +1 179.9464499 +1 1 3 2
O 1.83220132 +1 88.5919915 +1 179.9179289 +1 1 2 3
H 0.98082453 +1 126.4867422 +1 90.0683448 +1 3 1 2
H 0.98084597 +1 126.5261002 +1 -179.3560993 +1 3 1 6
H 0.98100384 +1 126.5402233 +1 90.0597691 +1 5 1 2
H 0.98099829 +1 126.4865134 +1 -179.4989440 +1 5 1 8
H 0.97503565 +1 126.3082160 +1 0.0204438 +1 2 1 3
H 0.97500550 +1 126.1926197 +1 179.9645423 +1 2 1 10
H 0.97859155 +1 126.3660626 +1 -179.9911959 +1 4 1 3
H 0.97865284 +1 126.2765039 +1 -179.9750161 +1 4 1 12