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- W2035666844 abstract "Using the concept of the effective minimal basis set introduced some time ago, a proper definition is proposed for the atomic promotion energy in the molecule, which the atom can be assigned after the orbital deformations are introduced but before any bonding, delocalization and charge transfer effects are taken into account. The first pivoting calculations indicate that these promotion energies can be quite substantial and are characteristic for the chemical nature of the atom." @default.
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- W2035666844 date "2010-10-01" @default.
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- W2035666844 title "On the promotion energy of an atom in a molecule" @default.
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- W2035666844 doi "https://doi.org/10.1016/j.cplett.2010.09.007" @default.
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