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
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"description": "<p>The dataset provides all relevant computational data for selecting the 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>\nThe file <strong>inventory</strong> gives you an overview of the data entries provided. <br>\nThe PDF file <strong>labelling.pdf</strong> defines the symbols used for labelling various complexes.<br>\nIn brief, the archive content is as follows:</p>\n\n<p><strong>basis sets</strong> - definition of BS1 to BS5 <br>\n<strong>Z-matrix definitions</strong> - definition of internal coordinates for isomers considered<br>\n<strong>operational procedures</strong> - operation procedures for how to derive atomic orbital compositions</p>\n\n<p><strong>density functionals</strong> - optimized structures calculated using various density functionals<br>\n<strong>wave functions</strong> - optimized structures calculated at various levels of wave function theory<br>\n<strong>population analyses</strong> - summary of electronic structure analysis<br>\n<strong>difference density</strong> - manipulated cube files used for electron density contours</p>\n\n<p><strong>CCDB</strong> - optimized structures of XRD characterized Ru-Cl/H-PR3 complexes<br>\n<strong>chemical speciation</strong> - structural optimization and energetics of reaction pathways</p>",
"language": "eng",
"title": "Computational data for selection of PBE+50HFX functional for studying Ru-Cl/H-PR3 complexes",
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"chloro/hydrido/phosphino ligands",
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"affiliation": "Montana State University",
"name": "Robert K Szilagyi"
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"affiliation": "Montana State University",
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"affiliation": "Montana State University",
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| All versions | This version | |
|---|---|---|
| Views | 187 | 41 |
| Downloads | 221 | 73 |
| Data volume | 46.4 GB | 12.1 GB |
| Unique views | 155 | 40 |
| Unique downloads | 50 | 8 |
Indexed in
- Publication date:
- July 20, 2018
- DOI:
-
- Keyword(s):
- ruthenium complexes chloro/hydrido/phosphino ligands ab initio wave function basis set saturation limit density functional theory homogeneous complex speciation reactive-atom scattering
- License (for files):
- Creative Commons Attribution 4.0 International