Fortunately, hybrid functionals incorporating Hartree-Fock (HF) exchange can provide improved accuracy and performance compared to PBE . Hybrid functionals combine non-local Hartree-Fock exchange with local or semi-local DFT/GGA exchange . These hybrid functionals aim to enhance the calculation's accuracy while reducing computational costs and time. Hybrid functionals can mitigate these errors, offering more accurate descriptions of thermochemical properties such as surface energies, ionization potentials, and lattice constants . For instance, the mean absolute errors (MAE) associated with PBE are significantly larger-nearly three times-than those found in hybrid functionals . By incorporating the Hartree-Fock exchange, hybrid functionals can improve the accuracy of band gap predictions . Consequently, a hybrid function like PBE0 has been employed to investigate cisplatin encapsulation because it combines the accuracy of Hartree-Fock exchange with the efficiency of DFT. PBE0 is a prominent example of a hybrid function that combines the PBE exchange-correlation with the Hartree-Fock exchange in a 3:1 ratio. This method blends the strengths of both approaches, leading to better predictions of bond lengths, electron distributions, vibrational frequencies, and atomization energies. The hybridization of Hartree-Fock and PBE makes PBE0 particularly well-suited for calculating properties of various molecules with a high degree of accuracy . While it is difficult to determine which method is universally superior, the choice between PBE, Hartree-Fock, and hybrid functionals like PBE0 should be based on the specific system and property being studied. In many cases, PBE0's balanced approach makes it a reliable choice for various chemical systems.