PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
trans-Ni(II)(OH)2.(H2O)2r
3526 trans-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.
UHF SHIFT=80 TRIPLET PM7
trans-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 1.87728900 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 1.71638057 +1 180.2017535 +1 180.0000000 +0 1 2 0
O 1.94152500 +1 77.1991094 +1 -88.0478748 +1 1 2 3
O 1.92273032 +1 97.2644936 +1 -179.8955574 +1 1 2 4
H 0.94968291 +1 103.6699260 +1 179.2371970 +1 2 1 4
H 1.01838697 +1 93.0994974 +1 49.9144424 +1 4 1 2
H 1.02035648 +1 92.7432821 +1 -97.5974228 +1 4 1 7
H 0.95887183 +1 108.3900527 +1 -0.2575731 +1 3 1 4
H 1.01706055 +1 94.0128066 +1 130.9916098 +1 5 1 2
H 1.01699260 +1 94.0318758 +1 98.4022951 +1 5 1 10