Research data supporting "Many-Body Dispersion Correction Effects on Bulk and Surface Properties of Rutile and Anatase TiO2"
Repository URI
Repository DOI
Change log
Authors
Deringer, Volker L.
Csányi, Gábor
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.
Version
Software / Usage instructions
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.
Keywords
titanium dioxide, titania, TiO2, rutile, anatase, surfaces
Publisher
University of Cambridge
Sponsorship
EPSRC [EP/K014560/1], Alexander von Humboldt Foundation