Fig. 5
Overview of the density functional theory (DFT)/time-dependent (TD-)DFTresults. a Structures of chromophore models X, Y, and heterodimer DXY investigated by DFT/TD-DFT calculations. b Frontier molecular orbitals of the investigated DXY heterodimer with DFT-calculated orbital energies labeled on the left. c Summary of transition energies resulting from DFT/TD-DFT calculations. IP = ionization potential, Eg,v = vertical excitation energy at ground-state equilibrium geometry, Ee,v = vertical excitation energy at excited-state equilibrium geometry, Ead = adiabatic excitation energy. Source data are provided as a Source Data file
