Hence, the ΔE 7892: defined in Eq. ( )is negligible in this case. In contrast, the energies of the two CT states show significant differences and increase smoothly with the intermolecular distance. When maximizing the intermolecular overlap area, the energy of the |C22 0 PC113 / ⟩ state reaches its minimum of 2.88 eV, significantly lower than that of the |C22 / PC113 0 ⟩ state The dimer TDM is reduced due to the dipole cancellation of monomer LE states. However, unlike the C22-PC113, the total TDM here (thick cyan arrow) is more aligned with the summation of the 5 LE state of C05 (thick red arrow), corresponding to the larger LE portion of C05 than C22 (Table ). In contrast to the CT in C22-PC113 featured C22 as the electron acceptor, the CT in C05-C22 dimer is dominated by |C05 0 C22 / ⟩, with C22 as the electron donor.