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    Calculated structures and energies of molecular crystals using dispersion corrected density functionals

    199417_files.tar.gz (66.82Mb)
    Access Status
    Open access
    Authors
    Carter, Damien
    Rohl, Andrew
    Date
    2014
    Type
    Other
    
    Metadata
    Show full item record
    Citation
    Carter, D.J. and Rohl, A.L. 2014. Calculated structures and energies of molecular crystals using dispersion corrected density functionals [Data sets].
    DOI
    10.4225/06/4ED6B979EBFD5
    Remarks

    The data sets are published under the Open Access publishing model and distributed under the terms of the Creative Commons Attribution License http://creativecommons.org/licenses/by/3.0/au/deed.en. Please refer to the licence to obtain terms for any further reuse or distribution of this work.

    URI
    http://hdl.handle.net/20.500.11937/3591
    Collection
    • Curtin Research Publications
    Abstract

    Input, output and pseudopotential files for SIESTA and Quantum ESPRESSO calculations of the structures and energies of the S22 reference set of molecular complexes, the C21 and C19RT reference sets of molecular crystals and the the monosaccharides with experimentally determined crystal structures. The calculations utilise the vdW-DF, vdW-DF2 and XDM functionals with both small and large basis sets.

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