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2 molecule); and (2) for a given metal-ligand distance, the occupation numbers vary with the window size.
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3F)). One way to obtain reliable adiabatic binding energies for cases where the complex correlates to an excited state metal atom is to calculate the binding energy with respect to the proper asymptotic limit and correct this value with the experimental atomic splitting. This procedure was found to be quite useful for several transition metal-ligand systems (see, for instance, refs 29 and 30).
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3Δ) reaction corrected with the experimental Ti atomic splitting (16 kcal/mol).
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