An anonymous referee noted the abnormal energy increase in the Δ𝐸𝐸 𝑂𝑂𝑂𝑂𝑂𝑂 term for the 𝑆𝑆 1 (𝐿𝐿 𝑎𝑎 -) state. We attribute this observation to over-stabilization by super-exchange in the present analysis, leading to an energy too low for the SE state. This issue originates from the approximate TDF energy using eq 14. MSDFT-NOSI calculations of the delocalized excimer complex show an energy splitting of 1.0 eV, in fact, slightly smaller than the value from TDDFT (1.2 eV) in Table (Figure ). In view of the Δ𝐸𝐸 SE [Ψ (𝑋𝑋•𝑌𝑌) ± * 𝐾𝐾 ] energy term (0.62 eV) in Table , it is likely that the SE effect is over-estimated at least by 0.2 eV. This highlights the need to systematically develop a matrix correlation functional both for the ground and excited states.