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FMOs and FMOLs of the DBA system shown in Figure 6. (a) HOMO – 1 and (b) LUMO locate in the same area of the system, while the excitation from (c) HOMOL – 1 to (d) LUMOL agrees with the CT found in the experiment.68 Other CMOs and orbitalets near HOMO(L) and LUMO(L) can be found in Figure S2 in the SI. Iso = 0.02.
