surface with different methods are quantified in terms of Pt-Pt interatomic distance across the surface and between two relaxed surface layers as shown in Figure . The proximity of Pt-Pt distance observed for methods with the same theoretical framework (PBE-D2; RPBE-D2 and PBE-D3; RPBE-D3) also follows the same trend with experimental Pt-Pt interatomic distance of 2.77 Å. The standard deviation of interatomic as well as interlayer distance is ~0.05 Å, suggesting that reasonable catalytic property differences, if observed any, would not be principally derived from the vastly differing structural predictions between different functionals. Instead, the varying treatment of dispersion interactions within the catalyst-intermediate interface could be more decisive. We have calculated surface energies of the slab models with each method and found that PBE-D3 and RPBE-D3 predict the surface energies closest to the experimental value of 2.49 J/m 2 which can be explained by their fair prediction of bulk lattice constants. As in the other structurerelated parameters, the rPW86 method highly underestimates the surface energy values (Figure ). In general, DFT-D3 and optimized vdW-DF methods are found to predict the Pt(111) structural features in fair agreement with the experiment.