Database of propylene oxidation over metal single-atom doped CeO2 catalysts

It is structured into five main components:(1) DFT calculation data of M-CeO2 by VASP.zip contains structural data before and after geometry optimization, optimized adsorption structures for reactants, intermediates, and products, as well as input and output data from transition-state searches, with a data volume of 3.66 GB;(2) Frequency analysis data of M-CeO2 by VASP.zip contains input and output data from frequency analysis calculations performed using the VASP with a data volume of 413.82 MB;(3) Bader charge data of M-CeO2 by VASP.zip contains input and output data from Bader charge calculations performed using the VASP with a data volume of 5.43 GB;(4) DOS data of M-CeO2 by VASP.zip contains input and output data from density of states (DOS) calculations performed using the VASP with a data volume of 33.18 GB;(5) COHP data of M-CeO2 by VASP.zip contains input and output data from crystal orbital Hamilton population (COHP) calculations performed using the VASP with a data volume of 174.71 GB.