Dataset Open Access
Computational data for selection of PBE+50HFX functional for studying Ru-Cl/H-PR3 complexes
Robert K Szilagyi;
Savio Poovathingal;
Timothy K Minton
DCAT Export
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<dct:title>Computational data for selection of PBE+50HFX functional for studying Ru-Cl/H-PR3 complexes</dct:title>
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<dct:issued rdf:datatype="http://www.w3.org/2001/XMLSchema#gYear">2018</dct:issued>
<dcat:keyword>ruthenium complexes</dcat:keyword>
<dcat:keyword>chloro/hydrido/phosphino ligands</dcat:keyword>
<dcat:keyword>ab initio wave function</dcat:keyword>
<dcat:keyword>basis set saturation limit</dcat:keyword>
<dcat:keyword>density functional theory</dcat:keyword>
<dcat:keyword>homogeneous complex speciation</dcat:keyword>
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<dct:description><p>The dataset provides all relevant computational data for selecting the&nbsp;hybrid GGA functional (PBE) with 50% HF exchange and saturated (def2TZVP) basis set as the most reasonable level of theory that reproduces the current golden standard of CCSD(T) results for Ru-Cl/H-PR3 complexes.<br> The file <strong>inventory</strong>&nbsp;gives you an overview of the data entries provided.&nbsp;<br> The PDF file <strong>labelling.pdf</strong>&nbsp;defines&nbsp;the symbols used for labelling various complexes.<br> In brief, the archive content is as follows:</p> <p><strong>basis_sets</strong>&nbsp;- definition of BS1 to BS5&nbsp;<br> <strong>Z-matrix</strong> - definition of internal coordinates for isomers considered<br> <strong>SOPs</strong> - operation procedures for how to derive atomic orbital compositions</p> <p><strong>DFT</strong> - optimized structures calculated using various density functionals<br> <strong>WFN</strong> - optimized structures calculated at various levels of wave function theory<br> <strong>populations</strong> - summary of electronic structure analysis<br> <strong>density_difference</strong> - manipulated cube files used for electron density contours</p> <p><strong>CCDB</strong> - optimized structures of XRD characterized Ru-Cl/H-PR3 complexes<br> <strong>speciation</strong> - structural optimization and energetics of reaction pathways</p></dct:description>
<dct:description>publication DOI will be provided upon acceptance of manuscript for publication</dct:description>
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| All versions | This version | |
|---|---|---|
| Views | 187 | 35 |
| Downloads | 221 | 30 |
| Data volume | 46.4 GB | 2.6 GB |
| Unique views | 155 | 34 |
| Unique downloads | 50 | 4 |
Indexed in
- Publication date:
- March 19, 2018
- DOI:
-
- Keyword(s):
- ruthenium complexes chloro/hydrido/phosphino ligands ab initio wave function basis set saturation limit density functional theory homogeneous complex speciation
- License (for files):
- Creative Commons Attribution 4.0 International