Data for publication "Hybrid-DFT Modelling of Lattice and Surface Vacancies in MnO"

These data comprise the raw energies of bulk MnO models, and MnO (100) surfaces, with and without defects and/or adsorbates as appropriate. All energies are derived using QM/MM approaches, with the QM energy evaluated using density functional theory (exchange-correlation functional given where appropriate) and including polarisation corrections. All units are in Hartree.

Research results based upon these data are published at http://doi.org/10.1021/acs.jpcc.8b07846