Panels c and d show that CASCI systematically overestimates transition energies by approximately 1 eV for 3T-a and 0.6 eV for 3T-b. Furthermore, in 3T-b, the ST inversion is lost, resulting in a positive ST gap of +0.15 eV. To improve on CASCI results, we used the RASCI hole and particle approach, accounting for additional excitations involving the remaining molecular orbitals spanning RAS1 and RAS3. Specifically, in RASCI(h,p), we included single excitations from RAS1 to RAS2 and from RAS2 to RAS3, bringing transition energies closer to those calculated at CISDT level. When we also accounted for single excitations from molecular orbitals in RAS1 directly to RAS3 (i.e., RASCI(h,p,hp)), the results converged to the CISDT ones, recovering the negative ∆E ST for 3T-b. This is particularly noteworthy because RASCI(h,p,hp) used only 48,705 states out of the 786,181 states in the CISDT calculation, significantly reducing computational time and memory usage (see SI Section S2). Given its balance between computational cost and accuracy, RASCI(h,p,hp) was employed for the exploratory studies in this work. To further investigate the role played by the molecular edge in 3T-b, 3T-c, and 3T-d, we broke some of the bonds connecting the borazine BN 3 core to the molecular edge, as shown in Fig. . This is done by setting the relevant hopping integrals t µν to zero in Eq.