In this repository are attached the raw data related to the manuscript: Vibrational Frequencies of Cerium Oxide-Bound CO: A Challenge for Conventional DFT Methods ################################################################################################## The calculations were carried out using the slab−supercell approach, with the Vienna Ab-initio Simulation Program (VASP, http://www.vasp.at; version vasp.5.3.5) All data is grouped into several .zip files In each directory contains the files: INCAR, CONTCAR, OUTCAR, KPOINTS, POSCAR, OSZICAR. - HSE06.zip: DFT calculations with HSE06 hybrid functional. It contains three directories: 1. COgas, has the optimization of the CO molecule in gas phase and within the freq subdirectory are the data of the calculated vibration frequencies. 2. coverage1, contains the CO adsorption data with coverage equal to 1 ML for the CeO2 (111) and (110) surfaces with 1x1 periodicity. Inside there are directories where the first three numbers indicate the facet of ceria: 110.xxx or 111.xxx. The xxx indicates the name of the CO adsorption state that corresponds to the publication (top, tilt1 and tilt2). The surf label indicates the optimized structure of the clean ceria surface. 3. coverage0.25, Same as 2. but with CO adsorption with coverage equal to 1/4 ML for the CeO2 (111) and (110) surfaces with 2x2 periodicity. - PBE.zip: DFT calculations with PBE hybrid functional. Contains the same directory structure as HSE06. - PBE0.zip: DFT calculations with PBE0 hybrid functional. Contains the same directory structure as HSE06 but only for coverage of 1 ML for the CeO2 (110) surface with 1x1 periodicity.