The usefulness of certain molecular orbital theories in the prediction of molecular ionization energies is investigated. A simple Hückel treatment offers definite advantages over the more imposing CNDO method. The ab initio FSGO method of Frost is unreliable quantitatively.
P. A. Cox, S. Evans, A. F. Orchard, N. V. Richardson and P. J. Roberts, Faraday Discuss. Chem. Soc., 1972, 54, 26 DOI: 10.1039/DC9725400026
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