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

dc.contributor.author	Carter, Damien
dc.contributor.author	Rohl, Andrew
dc.date.accessioned	2017-01-30T10:32:33Z
dc.date.available	2017-01-30T10:32:33Z
dc.date.created	2014-06-11T03:17:08Z
dc.date.issued	2014
dc.identifier.citation	Carter, D.J. and Rohl, A.L. 2014. Calculated structures and energies of molecular crystals using dispersion corrected density functionals [Data sets].
dc.identifier.uri	http://hdl.handle.net/20.500.11937/3591
dc.identifier.doi	10.4225/06/4ED6B979EBFD5
dc.description.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.
dc.language	en
dc.subject	Theoretical and Computational Chemistry
dc.title	Calculated structures and energies of molecular crystals using dispersion corrected density functionals
dc.type	Other
curtin.note	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.
curtin.department
curtin.accessStatus	Open access