To enhance the accuracy of our calculations and improve predictive capabilities while optimizing both time and financial resources, we have selected semi-empirical methods that integrate the strengths of Hartree-Fock (HF) and the Perdew-Burke-Ernzerhof (PBE) functionals. Specifically, we will employ PBE0, and HF as the theoretical framework and LanL2DZ as the basis set. This approach balances computational efficiency with the reliability of results, making it an ideal choice for complex molecular systems where precision is paramount. By leveraging these methods, we aim to achieve a high level of accuracy without compromising on computational expediency.