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This is, of course, contrary to any intuition, which suggests that the partially filled orbital should have the highest orbital energy. In contrast, it is a clear indication that the minimization of the total energy of an open-shell system does not necessarily correspond to the minimization of a sum of occupation numbers times orbital energies.
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12.3Ib to the ionisations of filled metal-d orbitals. Further studies combining He I/He II and ab initio calculations are in progress.
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49
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85088619076
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35
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