Another avenue for future research involves exploring novel exchange-correlation functionals, such as those found in Jacob's Ladder, to improve the accuracy of DFT calculations. While PBE0 and Hartree-Fock functionals have been commonly used, developing new functionals like Rung 3.5, which sits between semilocal and nonlocal, could offer better accuracy for modelling metallacages. These functionals might also help identify more suitable drug delivery candidates by better understanding the energy landscape and molecular interactions within these structures.