To delve into the details, we conducted a detailed analysis of the metal-ligand σ and π spin distribution trends across various DFT functionals for the spin-isotropic Mn complex, as depicted in Fig. and Fig. , respectively. This analysis directly illustrates how the interactions between the metal d orbitals and ligand molecular orbitals, both in terms of spin delocalization and polarization, are influenced by the exchange-correlation interaction inherent in different DFT functionals. We observed a significant decrease in atomic-spin populations (ρ s ) from the nonhybrid PBE functional to the hybrid functionals. Particularly noteworthy is the nearly halved atomic spin populations when comparing the two meta-hybrid results in Fig. . This reduction can be attributed to the increase in E HF