PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
ni(ii)(nh3)4
3511 Ni(II)(NH3)4
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ΔHf: 319.5 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 PULAY SHIFT=80 SYMMETRY OPEN(8,5) PM7
Ni(II)(NH3)4
H=319.5 HR=PW91D
Ni 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
N 2.01969126 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 2.01969126 +0 89.8593762 +1 0.0000000 +0 1 2 0
N 2.01969126 +0 91.5148269 +1 -179.9931752 +1 1 3 2
N 2.01969126 +0 88.8150189 +1 179.9919548 +1 1 2 3
H 1.02956135 +1 114.5992085 +1 -0.0020889 +1 2 1 3
H 1.03079859 +1 112.7745946 +1 120.1348079 +1 2 1 6
H 1.03077102 +1 112.7823976 +1 119.7452681 +1 2 1 7
H 1.02925884 +1 114.6527557 +1 -179.9114749 +1 3 1 2
H 1.03098888 +1 112.6822334 +1 120.0313198 +1 3 1 9
H 1.03095397 +1 112.6874228 +1 119.9287528 +1 3 1 10
H 1.02928196 +1 114.6542874 +1 -0.0571928 +1 4 1 3
H 1.03099279 +1 112.6837961 +1 120.0293420 +1 4 1 12
H 1.03095616 +1 112.6949218 +1 119.9370892 +1 4 1 13
H 1.02955934 +1 114.6176148 +1 179.8741160 +1 5 1 2
H 1.03082091 +1 112.7702169 +1 120.1372935 +1 5 1 15
H 1.03078604 +1 112.7868837 +1 119.7384409 +1 5 1 16