Coordinates of the low-lying energy Agn isomers and the Agn-Tyr complexes

<p>Noble metal clusters with a size around the Fermi wavelength of electrons display quantum confinement effects and properties such as photoluminescence, two-photon absorption, and second and third-harmonic generation. As a result of these unique features, noble metal clusters are increasingly gaining popularity in optics and catalysis. Being highly reactive, it is standard practice to use capping agents to stabilize them.</p> <p>This dataset contains the structural parameters for the low-lying energy Ag_n isomers and the Ag_n-Tyr complexes from n = 3–12, all fully optimized at the B3PW91 functional combined with the def2-TZVP basis set. The structural parameters were obtained using a global search strategy combined with DFT calculations to explore the potential energy surface of clusters of atoms and molecules.</p>