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Semi-local density functional approximations are widely used. None of themcan capture the long-range van der Waals (vdW) attraction between separatedsubsystems, but they differ remarkably in the extent to which they captureintermediate-range vdW effects responsible for equilibrium bonds betweenneighboring small closed-shell subsystems. The local density approximation(LDA) often overestimates this effect, while the Perdew-Burke-Ernzerhof (PBE)generalized gradient approximation (GGA) underestimates it. Thestrongly-constrained and appropriately normed (SCAN) meta-GGA often estimatesit well. All of these semi-local functionals require an additive non-localcorrection such as the revised Vydrov-Van Voorhis 2010 (rVV10) to capture thelong-range part. This work reports adsorption energies and the correspondinggeometry of the aromatic thiophene (C$_4$H$_4$S) bound to transition metalsurfaces. The adsorption process requires a genuine interplay of covalent andweak binding and requires a simultaneously accurate description of surface andadsorption energies with the correct prediction of the adsorption site. Allthese quantities must come from well balanced short and long-range correlationeffects for a universally applicable method for weak interactions with chemicalaccuracy.

Molecule-surface interaction from van der Waals-corrected semilocal density functionals: the example of thiophene on transition-metal surfaces