The CO molecule was sampled and relaxed on each of the 81 TM surfaces, starting from a height of 2 Å for the CO atom closest to the TM surface, and with the CO molecule placed on highly symmetric positions, see Fig. and Figs. S1-S3 of Section S1 of the Supplementary Material (SM). This involved positions where the CO molecule laid perpendicular or parallel with respect to the surface plane. In the former, both orientations were examined, i.e., connected through C or O atoms. Upon relaxation, the strength of the adsorption was quantified through the adsorption energy, Eads, defined by the difference between the adsorbed system energy, EAS, and those of the adsorbate in vacuum, EA, and the clean surface, ES;