Molecules adsorbed on syngle atom catalysts

In the folder there are several output files of molecules adsorbed on single atom catalysts. The folder are divided according to the catalyst. In each catalyst folder there are sub-folders divided according to the category of molecules adsorbed on the catalyst itself. Spin polarized DFT calculations were performed by means of the VASP package. The generalized gradient approximation was used with the PBE functional. Dispersion forces have been included according to the Grimme’s D3 parametrization.