PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
Ni(II)(CN)4
3513 Ni(II)(CN)4
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ΔHf: 99.1 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.
CHARGE=-2 PM7
Ni(II)(CN)4
H=99.1 HR=PW91D
Ni 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.95544354 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.95543272 +1 179.9393538 +1 0.0000000 +0 1 2 0
C 1.95545959 +1 89.9754515 +1 31.6276627 +1 1 2 3
C 1.95535345 +1 90.0204288 +1 179.8114877 +1 1 2 4
N 1.17297258 +1 179.9418283 +1 -51.3953685 +1 3 1 4
N 1.17297235 +1 179.9721220 +1 74.4023299 +1 2 1 4
N 1.17297446 +1 135.0066135 +1 179.8648087 +1 5 2 1
N 1.17297502 +1 134.9806814 +1 -179.8180433 +1 4 2 1