Accuracy
Pentacyanonickelate(II) ion
3515 Pentacyanonickelate(II) ion
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Geometry predicted using PM7
ΔHf: 258.9 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.
UHF SYMMETRY CHARGE=-3 RELSCF=10 TRIPLET PM7
Pentacyanonickelate(II) ion
H=258.9 HR=PW91D
Ni 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.97152296 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 2.01910966 +1 104.2228354 +1 0.0000000 +0 1 2 0
C 2.01910966 +0 104.2228354 +0 89.9911830 +0 1 2 3
C 2.01910966 +0 104.2228354 +0 90.0016590 +0 1 2 4
C 2.01910966 +0 104.2228354 +0 90.0080090 +0 1 2 5
N 1.17963773 +1 141.3914813 +1 -179.9984090 +0 2 3 1
N 1.18133799 +1 141.1007073 +1 179.8242870 +0 3 2 1
N 1.18133799 +0 141.1007073 +0 179.6327940 +1 4 2 1
N 1.18133799 +0 141.1007073 +0 179.8336310 +1 5 2 1
N 1.18133799 +0 141.1007073 +0 -179.9461240 +1 6 2 1
3 1 4 5 6
3 2 4 5 6
8 1 9 10 11
8 2 9 10 11