Optimization of the metal–nitrogen distance in Cr(NO)4 at the Hartree–Fock level yields a bond length 0.07 Åshorter than the experimental value of 1.763 Å; MCSCF calculations show that this error arises from near-degeneracy effects involving the (t2,e) metal–ligand bonding M.O.s and the corresponding antibonding orbitals.
M. F. Guest, I. H. Hillier, M. Vincent and M. Rosi, J. Chem. Soc., Chem. Commun., 1986, 438 DOI: 10.1039/C39860000438
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