Data underlying the publication: Unraveling the Nature of Extraframework Catalytic Ensembles in Zeolites: Flexibility and Dynamics of the Copper-Oxo Trimers in Mordenite

This dataset contains the information from the paper: "Unraveling the Nature of Extraframework Catalytic Ensembles in Zeolites: Flexibility and Dynamics of the Copper-Oxo Trimers in Mordenite". It includes the trajectories generated in this study and their post-processing procedures (python scripts and excel data sheets). Moreover, this dataset contains data on energy profiles for methane activation process.