Incorporating HF exchange energy (E HF x ) into the DFT functionals significantly reduces residuals, ranging from null in PBE to 19-54% in others. Proper tuning of E HF x in hybrid PBE functionals has been demonstrated to improve agreement with experimental data . Fig. further showcases the performance of DFT functionals in describing metal-ligand spin distribution contributions to paramagnetic chemical shifts. Hybrid PBE0 performs comparably to range-separated CAM-B3LYP in these complexes, with similar MAR values and estimations of diamagnetic (see Tables ) and paramagnetic (see Tables S10, S11)-chemical shifts. Meta-hybrid functionals like M06 and M06-2X outperform Grimme's B2PLYP but lag behind PBE0 and CAM-B3LYP. Increasing HF exchange with M06-2X reduces MAR compared to M06, yet overestimates orbital chemical shifts relative to Fe(II) complex (Tables ). Calculating the NMR chemical shielding tensor with a meta-GGA type functional requires the kinetic energy density to be gauge-invariant. Recent studies have revealed that when employing Minnesota functionals, there is a tendency to overestimate the paramagnetic contribution to the orbital shielding tensor compared to other functionals . This disparity has been also illustrated through our investigation, as depicted in Table for the Ni complex. B2PLYP, atop the DFT hierarchy, exhibits large MAR due to poor estimation of paramagnetic chemical shift. Basis set effects are less pronounced, with core augmentation showing modest improvement over traditional valence basis TZVP, especially for hyperfine calculations of second row elements. Unexpectedly, Barone's EPR-III basis set underperforms, despite its similarities with IGLO-III in orbital exponents and radial expansions of atomic s orbitals.