QUITREM - QTNANO - Influence of Co Doping on Copper Nanoclusters for CO2 Electroreduction - ACS Omega 2024, 9, 47, 47114–47121

This dataset outlines the key inputs and outputs from the published work Influence of Co Doping on Copper Nanoclusters for CO2 Electroreduction (DOI: 10.1021/acsomega.4c07514) and is organized into the following categories:
1) Cu55_clean: Includes calculations performed on the cluster without molecules and without dopants.
2) Cu55_dopant: Contains calculations related to substrates with single-atom (SA) dopants (Fe, Ni, Co) but without molecules.
3) Cu55_molecules: Represents calculations for clusters with molecules (CO, CHO, COH) but without dopants.
4) Cu55_molecules_dopant: Encompasses calculations for clusters with molecules (CO, CHO, COH) and SA dopants.
5) DOS: Includes density of states (DOS) calculations for the clusters.
6) Vibrational_frequencies: Contains vibrational frequency calculations for the structures of molecules adsorbed on the clusters.
7) Molecules: Gas-phase isolated molecules calculations.