Accuracy
methyl nickel(ii) iodide
5932 Methyl nickel(II) iodide
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Geometry predicted using PM7
ΔHf: 37.0 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: 3.0 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.: 5.0 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.
PULAY UHF PM7
Methyl nickel(II) iodide
I=5.01 IR=PW91D D=3.04 DR=PW91D H=37.0 HR=PW91D
Ni 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
I 2.39159318 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 2.08270753 +1 180.1083807 +1 180.0000000 +0 1 2 0
H 1.07324626 +1 179.5141109 +1 -61.0587800 +1 3 1 2
H 1.12929297 +1 68.2752159 +1 102.6076934 +1 3 1 4
H 1.12994729 +1 68.1298873 +1 179.4223188 +1 3 1 5