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

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.
This dataset contains the structural parameters for the low-lying energy
Agn isomers and the Agn-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.