Raw data that support the finding of the following paper:

"Comparative density functional theory study for predicting oxygen reduction activity of single-atom catalyst"
Azim Fitri Zainul Abidin and Ikutaro Hamada
Surface Science, 724, 122144 (2022).
DOI: https://doi.org/10.1016/j.susc.2022.122144

This archive file contains the following directories:

- FeN4-C/		... Raw input and output files of the Quantum-ESPRESSO calculation using the PBE, PBE+D3, RPBE, RPBE+D3 and BEEF-vdW functionals, for FeN4-C surface with (pristine, *O2, *OOH, *O, and *OH adsorbed). The raw script files of ASE for vibrational calculations and output vibrational frequencies are also included in here.

- FeN4-OH-C/		... Raw input and output files of the Quantum-ESPRESSO calculation using the PBE, PBE+D3, and RPBE+D3 functionals, for FeN4(OH)-C surface with (pristine, *O2, *OOH, *O, and *OH adsorbed). 

- CoN4-C/		... Raw input and output files of the Quantum-ESPRESSO calculation using the PBE, PBE+D3, RPBE, RPBE+D3 and BEEF-vdW functionals, for CoN4-C surface with (pristine, *O2, *OOH, *O, and *OH adsorbed). The raw script files of ASE for vibrational calculations and output vibrational frequencies are also included in here.

- CoN4-OH-C/		... Raw input and output files of the Quantum-ESPRESSO calculation using the PBE, PBE+D3, and RPBE+D3 functionals for CoN4(OH)-C surface with (pristine, *O2, *OOH, *O, and *OH adsorbed). 

-Isolated molecule/	... Raw input and output files of the Quantum-ESPRESSO calculation using the PBE, PBE+D3, RPBE, RPBE+D3 and BEEF-vdW functionals, for H2 and H2O molecules. The raw script files of ASE for vibrational calculations and output vibrational frequencies are also included in here.