Accuracy
Ni(II)(H2O)4
3527 Ni(II)(H2O)4
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Geometry predicted using PM7
ΔHf: 221.9 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.
I.P.: 16.0 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.
CHARGE=2 UHF SHIFT=200 TRIPLET PM7
Ni(II)(H2O)4
H=221.9 HR=PW91D I=16.0 IR=PW91D
Ni 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 1.81076679 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 1.84005066 +1 89.9603588 +1 0.0000000 +0 1 2 0
O 1.81081536 +1 90.0379771 +1 -179.9831472 +1 1 3 2
O 1.84021855 +1 90.0497183 +1 -179.9860828 +1 1 2 3
H 0.98034451 +1 126.5804778 +1 89.9985433 +1 3 1 2
H 0.98037199 +1 126.6120294 +1 179.9803534 +1 3 1 6
H 0.98034561 +1 126.6219781 +1 89.9987015 +1 5 1 2
H 0.98032820 +1 126.5817153 +1 -179.9669825 +1 5 1 8
H 0.97857801 +1 126.3091603 +1 -0.0402176 +1 2 1 3
H 0.97859578 +1 126.2366652 +1 179.9600915 +1 2 1 10
H 0.97853847 +1 126.2674569 +1 -179.9586209 +1 4 1 3
H 0.97857975 +1 126.2883040 +1 -179.9690398 +1 4 1 12