TPSS is often compared to other DFT functionals like B3LYP, PBE, and PW91. While B3LYP is a hybrid functional known for its broad applicability, it sometimes lacks the accuracy needed for transition metal complexes often found in catalytic systems. PBE and PW91 are GGA functionals that provide good results for a wide range of systems but can sometimes fail in capturing the subtle electronic effects in catalytic reactions. TPSS, being a meta-GGA functional, incorporates both the gradient of the density and the kinetic energy density, offering a balanced accuracy for various scenarios, including those involving complex catalytic systems.
