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