Accuracy
cis-Ni(II)Cl2.(H2O)2
3593 cis-Ni(II)Cl2.(H2O)2
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Geometry predicted using PM7
ΔHf: -150.9 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: 6.7 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.: 5.4 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=200 UHF LET GNORM=1.0 TRIPLET PM7
cis-Ni(II)Cl2.(H2O)2
H=-150.9 HR=PW91D D=6.7 DR=PW91D I=5.4 IR=PW91D
Ni 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 1.86716835 +1 0.0000000 +0 0.0000000 +0 1 0 0
Cl 2.18606373 +1 96.8896734 +1 0.0000000 +0 1 2 0
O 1.86685903 +1 140.9588332 +1 -108.8640394 +1 1 2 3
Cl 2.18869459 +1 95.5545431 +1 -106.3994144 +1 1 2 4
H 1.01181808 +1 102.2089935 +1 -128.1750999 +1 2 1 4
H 1.01323642 +1 101.7767524 +1 -105.3780837 +1 2 1 6
H 1.01248436 +1 102.0729044 +1 -126.5093162 +1 4 1 2
H 1.01069141 +1 103.1632202 +1 -105.6866567 +1 4 1 8