Figure : Adsorption energies of CO* on Cu(111) at various sites (top, FCC, HCP, and bridge) as calculated by different methods (PBE, PBE-VdW, RPBE, BEEF-VdW, RPA, and FNDMC) compared to the experimental ZPE-free value . The plot highlights the superior accuracy of both previous and our FNDMC calculations, along with RPA , particularly for the top site, while illustrating the limitations of semilocal DFT functionals in capturing site preference. Datasets for energies and structures are available at catalysis-hub.org .