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

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.