Accurate representation of transition metals is crucial for various applications, including drug delivery, advanced material design in biomedical fields, drug discovery and development, and catalytic processes . Transition metals present challenges in accurately describing relativistic effects, outer electrons, low-lying electronic configurations, and the electron relationships in occupied dorbitals . The LanL2DZ basis set, developed by Hay and Wadt, is a widely used effective core potential (ECP) basis set to address these challenges. It employs pseudo-orbitals with Gaussian functions to efficiently model these complex systems .