The Perdew-Burke-Ernzerhof (PBE) functional is an approximation used for the exchange-correlation energy in DFT and belongs to the Generalized Gradient Approximation (GGA) family . Although widely used, PBE has limitations, particularly in accurately determining total atomic energies and thermochemical properties . For instance, tests on the PBE function revealed that its performance is comparable to that of BP86, revPBE, and RPBE for simple systems like Na 2+ . However, significant errors were observed, especially in calculations involving transition metals . Consequently, unfortunately, PBE has been suffering from limited performance. PBE, while computationally efficient, has limited performance in specific applications .