Data for publication "Hybrid-DFT Modelling of Lattice and Surface Vacancies in MnO"
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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.
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Cardiff University创建时间：
2018-08-21
