This record contains the following files: Structures_Hybrids.tar.gz Contains the optimized geometries corresponding to all oxygen evolution reaction intermediates. The vacuum interfaces of the following set of materials are considered: SnO2, Ni2P, rutile TiO2, anatase TiO2, IrO2, RuO2, BiVO4. These structures were obtained using hybrid density functionals. The geometries are given in the XYZ file format. Structures_RPBE.tar.gz Contains the optimized geometries corresponding to all oxygen evolution reaction intermediates. The vacuum interfaces of the following set of materials are considered: SnO2, Ni2P, rutile TiO2, anatase TiO2, IrO2, RuO2, BiVO4. These structures were obtained using the RPBE functional. The geometries are given in the XYZ file format. TiO2_PBE0.inp Sample CP2K input file for a hybrid functional (PBE0) calculation. TiO2_RPBE.inp Sample CP2K input file for an RPBE calculation.