Several metallacages failed to complete the geometry optimization process, marked as "Fail" in the table 10. Endo-N Cu 2 L 4 , Endo-C Ni 2 L 4 , Endo-C Cu 2 L 4 , and Endo-N Cu 2 L 4 showed failures in both one and two cisplatin molecule encapsulations, suggesting that these structures might disassemble or become unstable during optimization. These failures indicate that these metallacages are not suitable for stable encapsulation of cisplatin. The table displays the total energy of the metallacage in its empty state, the energy of cisplatin, and the energy of the encapsulated system for different metallacages, including Endo-N Pd