Database of CO2 cycloaddition reactions over metal oxide catalysts

This database integrates comprehensive structural data and computational input/output files for 102 metal oxide catalysts. It is structured into three main components: DFT calculation data of metal oxide catalysts.zip contains catalyst structures before and after optimization, adsorption configurations of reactants, intermediates, and products, along with input and output files for transition state searches with a data volume of 60.45 GB; Frequency analysis data of metal oxide catalysts.zip contains input and output data from frequency analysis calculations performed using the VASP with a data volume of 82.45 GB; Electronic Properties data of metal oxide catalysts.zip contains input and output data from Bader charge analysis and density of states (DOS) calculations performed using the VASP with a data volume of 121.81 GB.