where 𝐸 $ , 𝐸 % and 𝐸 # refer to energies of relaxed molecules: neutral (𝐸 $ ) or with an additional electron (𝐸 % ) or with an additional hole (𝐸 # ); 𝐸 $ % and 𝐸 $ # refer to energies of molecules with an additional electron or hole in a geometry of a neutral state, respectively; 𝐸 # $ and 𝐸 % $ refer to energies of neutral molecules in a geometry of a state with an additional electron or hole. A visual representation of these energy levels is shown in Figure in the supplementary information file (SI).