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Predicted donor (below) and acceptor (above) Kohn-Sham molecular orbitals for the longest wavelength transitions observed for the bis(μ-oxo)dicopper complexes of 4 (a) and 5 (b). The 0.02 a.u. isodensity surfaces are visualized and hydrogen atoms are removed for clarity. Cu atoms are peach, F atoms are aqua, O atoms are red, N atoms are blue, and C atoms are grey; the molecules are oriented with the Cu–Cu axis horizontal.
