Research data supporting "Many-Body Dispersion Correction Effects on Bulk and Surface Properties of Rutile and Anatase TiO2"
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Description
Original VASP output files ("OUTCAR") for optimised bulk and surface models of rutile and anatase titanium dioxide (TiO2). The levels of theory used, "PBE", "TS", and "MBD", respectively, are explained and referenced in detail in the associated publication.
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This .tar.gz archive can be extracted using standard tools (such as "tar" on unix systems). The OUTCAR files contained therein can be read with any suitable text editor, or processed further using appropriate software if desired.
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University of Cambridge
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Except where otherwised noted, this item's license is described as Attribution-NonCommercial-ShareAlike 4.0 International
Sponsorship
EPSRC [EP/K014560/1], Alexander von Humboldt Foundation