The consistency of the lower energy values obtained from the PBE0 functional across these metal-based cages suggests a more accurate description of electronic interactions. Among the candidates, the endo-C Cu 2 L 4 cage stands out as the most promising, with the lowest energy value of -3962.644 Hartree. The second most promising candidate is the endo-n Ni 2 L 4 cage, with an energy of -3909.074 Hartree. In contrast, the endo-C Pd 2 L 4 cage is the least promising, with an energy of -3760.244 Hartree. Therefore, although the Pd 2 L 4 cage has been published and validated through wet lab techniques, this study suggests that other empty cage structures may be more promising based on their energy minimization results.