The calculation of the valence ionization energies of bis(π-allyl)nickel by an ab initio Green's function method yields an interpretation of the photoelectron spectrum of this molecule in good agreement with experiment, in contrast to that given by ΔS.C.F. calculations.
D. Moncrieff, I. H. Hillier, V. R. Saunders and W. von Niessen, J. Chem. Soc., Chem. Commun., 1985, 779 DOI: 10.1039/C39850000779
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