Computational Criteria for Hydrogen Evolution Activity on Ligand-Protected Au25-based Nanoclusters

The following contains all the structures relating to the "Criteria for Hydrogen Evolution Reaction Activity on Ligand-Protected Au25-based Nanoclusters". The structure of the folders is as follows: ################################################ # Hydrogen adsorption and electronic stability # ################################################ In Hydrogen_adsorption -> subfolders based on elements Au, Cu, and Pd. In each element folder are subfolders based on the number of H adsorbed (1-3 H). In each of the 1-3 hydrogen subfolders are the XYZ files for each charge state. ########################################### # Hydrogen evolution reaction energetics # ########################################### The Volmer_step is similarly organized. Each element folder contains 2 subfolders corresponding to the number of H adsorbed from H3O+ (1 and 2). In each of these are the reactant, product, and transition state (if it exists) XYZ files for the total charge states investigated.