cff-version: 1.2.0
abstract: "<p>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.</p>"
authors:
  - family-names: Khramenkova
    given-names: Elena
    orcid: "https://orcid.org/0000-0002-4060-1615"
  - family-names: Medvedev
    given-names: Michael
    orcid: "https://orcid.org/0000-0001-7070-4052"
  - family-names: Li
    given-names: Guanna
    orcid: "https://orcid.org/0000-0003-3031-8119"
  - family-names: Pidko
    given-names: Evgeny
    orcid: "https://orcid.org/0000-0001-9242-9901"
title: "Data underlying the publication: Unraveling the Nature of Extraframework Catalytic Ensembles in Zeolites: Flexibility and Dynamics of the Copper-Oxo Trimers in Mordenite"
keywords:
version: 1
identifiers:
  - type: doi
    value: 10.4121/21407700.v1
license: CC0
date-released: 2022-10-27