Future work in metallacage research could focus on optimizing the basis sets used in DFT calculations to improve the accuracy of predictions related to cisplatin encapsulation. While combining different basis sets like LanL2TZ and STO-2 has proven challenging due to limitations in WebMo and Gaussian 9, new approaches could involve the development of hybrid basis sets tailored specifically for metallacages. These hybrid sets would balance computational cost with accuracy, making it easier to simulate complex systems. Advanced GEN codes, which allow customization of basis sets, could be explored further to achieve this balance. This would enable more precise energy calculations and geometry optimizations, leading to better predictions for metallacage behaviour.