Accuracy
Ni(II)(OH).(H2O)3
3526 Ni(II)(OH).(H2O)3
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Geometry predicted using PM7
ΔHf: -36.3 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.: 9.9 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=1 UHF PM7
Ni(II)(OH).(H2O)3
I=9.9 IR=PW91D H=-36.3 HR=PW91D
Ni 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 1.85402026 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 1.69800521 +1 89.3542668 +1 0.0000000 +0 1 2 0
O 1.84928949 +1 179.6006845 +1 12.7419337 +1 1 2 3
O 1.83531467 +1 89.9973303 +1 176.6932081 +1 1 2 3
H 0.96157342 +1 116.7281471 +1 92.9833200 +1 3 1 2
H 1.01828091 +1 103.9778101 +1 -33.2823496 +1 5 1 2
H 1.01754385 +1 103.6725850 +1 -104.9268173 +1 5 1 7
H 1.05139746 +1 92.3955612 +1 -5.2252143 +1 2 1 3
H 1.00549931 +1 107.2069953 +1 100.9332482 +1 2 1 9
H 1.00467546 +1 108.1378486 +1 -101.4523346 +1 4 1 3
H 1.04847224 +1 93.2220422 +1 101.8407805 +1 4 1 11