Cisplatin undergoes energy minimization and geometry optimization to identify its most stable and realistic structure. Energy minimization adjusts the molecule to reduce its total energy, ensuring it is in its lowest energy state. Geometry optimization then refines the arrangement of atoms and bond angles to achieve the most stable configuration. This process is crucial for determining the hybridization of palladium in cisplatin, which is d2sp3, resulting in a square planar geometry. These optimizations are essential for predicting the molecule's behaviour and interactions and critical for evaluating its performance in various applications. This table compares the results of energy minimization and geometry optimization for cisplatin using two different computational methods: Hartree-Fock with the LanL2DZ basis set and PBE0 with the LanL2DZ basis set. The final column shows the difference in energy between the two methods, highlighting how the choice of method affects the computed energy. Both energy minimization and geometry optimization yielded identical results in terms of energy difference, emphasizing the consistency of the calculations across different methods.