Accuracy
cis-Ni(II)(OH)2.(H2O)2
3522 cis-Ni(II)(OH)2.(H2O)2
(Previous)
(Back)
(Next)
Geometry predicted using PM7
ΔHf: -180.9 kcal/mol, 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.
Dipole: 3.5 Debye, 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.
I.P.: 4.7 eV, 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
H=-180.9 HR=PW91D D=3.5 DR=PW91D I=4.7 IR=PW91D
Ni 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 1.71459753 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 1.71868914 +1 161.5754713 +1 180.0000000 +0 1 2 0
O 1.90415985 +1 103.1457191 +1 106.0737508 +1 1 2 3
O 1.90700845 +1 82.9107777 +1 149.6982420 +1 1 2 4
H 0.96252590 +1 108.7528662 +1 118.9393375 +1 2 1 5
H 1.77328000 +1 75.4236487 +1 -114.9154805 +1 2 1 6
H 0.99904527 +1 97.7307422 +1 -68.1411690 +1 4 1 2
H 1.06020143 +1 86.7949348 +1 -100.8231200 +1 4 1 8
H 0.96388883 +1 108.0574518 +1 -31.1434115 +1 3 1 5
H 0.99931602 +1 97.5118662 +1 94.5334281 +1 5 1 2