PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
cis-Ni(II)(OH)2.(H2O)2r
3524 cis-Ni(II)(OH)2.(H2O)2 (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.
SHIFT=80 PM7
cis-Ni(II)(OH)2.(H2O)2
<Ni-O> <Ni-O> GR=PW91D
Ni 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.00773900 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 1.82808400 +1 147.1058021 +1 180.0000000 +0 1 2 0
O 1.73228629 +1 97.4371490 +1 87.6672268 +1 1 2 3
O 1.70763620 +1 81.3653726 +1 159.5137056 +1 1 2 4
H 0.99364871 +1 94.8101626 +1 -153.2349570 +1 2 1 3
H 1.04114779 +1 85.3707797 +1 -101.2335360 +1 2 1 6
H 0.96500493 +1 107.9364463 +1 -30.6103124 +1 4 1 2
H 1.66147313 +1 75.0304065 +1 -112.6131895 +1 4 1 8
H 1.00087956 +1 100.5865848 +1 -172.4423786 +1 3 1 2
H 0.96265078 +1 108.7866231 +1 118.8442121 +1 5 1 2