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- W1992115351 abstract "Abstract Xα calculations of the ionization potentials were performed on a series of small molecules by the MS-Xα (tangent and overlapping spheres, and LCAO-Xα methods. The results are compared with the experimental values and the results of previous accurate calculations. It is inferred that the Xα formalism is rather effective for the calculation of ionization potentials and possibly superior to the Koopmans theorem. Indeed in all considered cases the ordering inversions supplied by Koopmans theorem are removed in the Xα predictions. The LCAO-Xα method seems to be the most accurate of the Xα methods examined." @default.
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- W1992115351 date "1982-04-01" @default.
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- W1992115351 title "On the validity of the Xα method in the computation of ionization potentials. A comparison of the results for small molecules" @default.
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- W1992115351 doi "https://doi.org/10.1016/0301-0104(82)88043-9" @default.
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