In conclusion, while the PBE functional is a widely used theoretical framework, it has notable limitations in thermochemical measurements, particularly for transition metals . These limitations include inaccuracies in predicting thermochemical data and specific errors related to the local and semi-local approximations used in DFT. To address these issues, hybrid functionals are crucial as they mitigate the drawbacks inherent in traditional DFT methods. Among these, PBE0 generally provides superior results compared to PBE, thanks to its incorporation of Hartree-Fock exchange which enhances accuracy while retaining computational efficiency . Thus, although PBE is a valuable tool, PBE0 is preferred for applications requiring higher precision, such as in the investigation of complex systems like cisplatin encapsulation.