• The other two GGA+D3 functionals, BLYP-D3 and BP86-D3, deliver adsorption energies that are, on average, 23 to 25% more negative than those obtained using PBE-D3. While the results obtained with these two functionals are highly correlated, correlations with other functionals are less prominent, with most 𝑅 2 values being smaller than 0.95.