Data

SIESTA input and output files for calculations on the S22 data set

Curtin University
Andrew Rohl (hasAssociatonWith, isRelatedTo) Andrew Rohl (hasAssociatonWith, isRelatedTo) Damien Carter (Managed by)
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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:doi10.4225/06/4ED6B979EBEC4&rft.title=SIESTA input and output files for calculations on the S22 data set&rft.identifier=10.4225/06/4ED6B979EBEC4&rft.publisher=Curtin University&rft.description=This dataset is an archive that contains a complete set of SIESTA input and output files (including pseudopotentials) for calculations on the S22 data set. In particular, this archive contains results using the PBE and vdW-DF exchange-correlation functionals, for basis sets of varying size including DZ, DZP, TZP and TZP-L. The binding energy results from these calculations have been published in a manuscript by Carter and Rohl, in the Journal of Chemical Theory and Computation.&rft.creator=Anonymous&rft.date=2012&rft.relation=http://dx.doi.org/10.1021/ct200679b&rft_subject=Expanding Knowledge in the Chemical Sciences&rft_subject=EXPANDING KNOWLEDGE&rft_subject=EXPANDING KNOWLEDGE&rft_subject=SIESTA&rft_subject=DFT&rft_subject=calixarenes&rft_subject=vdW-DF&rft_subject=Theoretical and Computational Chemistry not elsewhere classified&rft_subject=CHEMICAL SCIENCES&rft_subject=THEORETICAL AND COMPUTATIONAL CHEMISTRY&rft.type=dataset&rft.language=English Access the data
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Brief description

This dataset is an archive that contains a complete set of SIESTA input and output files (including pseudopotentials) for calculations on the S22 data set. In particular, this archive contains results using the PBE and vdW-DF exchange-correlation functionals, for basis sets of varying size including DZ, DZP, TZP and TZP-L. The binding energy results from these calculations have been published in a manuscript by Carter and Rohl, in the Journal of Chemical Theory and Computation.

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Chemical Sciences | DFT | Expanding Knowledge | Expanding Knowledge | Expanding Knowledge in the Chemical Sciences | SIESTA | Theoretical and Computational Chemistry | Theoretical and Computational Chemistry Not Elsewhere Classified | calixarenes | vdW-DF |

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