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

Curtin University
Carter, Damien J ; Rohl, Andrew L
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ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Adc&rfr_id=info%3Asid%2FANDS&rft_id=info:doi10.4225/06/4ED6B979EBFD5&rft.title=Calculated structures and energies of molecular crystals using dispersion corrected density functionals&rft.identifier=10.4225/06/4ED6B979EBFD5&rft.publisher=Curtin University&rft.description=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.&rft.creator=Carter, Damien J &rft.creator=Rohl, Andrew L &rft.date=2014&rft.relation=http://dx.doi.org/10.1021/ct500335b&rft_rights=CC BY 3.0 AU http://creativecommons.org/licenses/by/3.0/au/deed.en&rft_subject=Theoretical and Computational Chemistry not elsewhere classified&rft_subject=CHEMICAL SCIENCES&rft_subject=THEORETICAL AND COMPUTATIONAL CHEMISTRY&rft_place=Bentley, Western Australia&rft.type=dataset&rft.language=English ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Adc&rfr_id=info%3Asid%2FANDS&rft_id=info:doi10.4225/06/4ED6B979EBFD5&rft.title=Calculated structures and energies of molecular crystals using dispersion corrected density functionals&rft.identifier=10.4225/06/4ED6B979EBFD5&rft.publisher=Curtin University&rft.description=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.&rft.creator=Carter, Damien J &rft.creator=Rohl, Andrew L &rft.date=2014&rft.relation=http://dx.doi.org/10.1021/ct500335b&rft_rights=CC BY 3.0 AU http://creativecommons.org/licenses/by/3.0/au/deed.en&rft_subject=Theoretical and Computational Chemistry not elsewhere classified&rft_subject=CHEMICAL SCIENCES&rft_subject=THEORETICAL AND COMPUTATIONAL CHEMISTRY&rft_place=Bentley, Western Australia&rft.type=dataset&rft.language=English Access the data
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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.

Issued: 2014-06-10

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Chemical Sciences | Theoretical and Computational Chemistry | Theoretical and Computational Chemistry Not Elsewhere Classified |

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