• For ∆SCF calculations, the SCAN, SCAN0 and B3LYP functionals can be recommended, as each exhibits a MAE of 0.3 eV as compared to experiment when an atomic relativistic correction is applied. Both the LRC-ωPBE functional (which is widely used in TD-DFT calculations) and and the SRC1-r1 functional (which was parameterized for K-edge excitations in TD-DFT) exhibit MAEs greater than 1.0 eV and are not recommended for ∆SCF calculations.