Accuracy
nich3ir
5933 Methyl nickel(II) iodide (Geo)
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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.
PM7
Methyl nickel(II) iodide
<Ni-I><Ni-C> <I-Ni-C> GR=PW91D
Ni 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
I 2.38821100 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.85534700 +1 107.5066540 +1 0.0000000 +0 1 2 0
H 1.09033841 +1 109.6433900 +1 -18.8397402 +1 3 1 2
H 1.09602906 +1 103.3676311 +1 119.7964138 +1 3 1 4
H 1.09747099 +1 103.9273093 +1 119.8914009 +1 3 1 5