For the energy minimization and geometry optimization processes, we employed Gaussian 09 software, a widely recognized tool for electronic structure calculations . The Hartree-Fock theory was the foundational approach for the initial energy calculations, providing a basic approximation for electronic interactions . To enhance accuracy, we utilized the Perdew-Burke-Ernzerhof (PBE) functional and its hybrid variant, PBE0, which offer improved performance in describing electron correlation effects . Additionally, we employed the LanL2DZ basis set , which is well-suited for accurately representing the electron distribution and facilitating effective optimization of the molecular geometry of metallacage to encapsulate cisplatin.