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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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  "publisher": "Zenodo", 
  "DOI": "10.5281/zenodo.1203675", 
  "language": "eng", 
  "title": "Computational data for selection of PBE+50HFX functional for studying Ru-Cl/H-PR3 complexes", 
  "issued": {
    "date-parts": [
  "abstract": "<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>\nThe file <strong>inventory</strong>&nbsp;gives you an overview of the data entries provided.&nbsp;<br>\nThe PDF file <strong>labelling.pdf</strong>&nbsp;defines&nbsp;the symbols used for labelling various complexes.<br>\nIn brief, the archive content is as follows:</p>\n\n<p><strong>basis_sets</strong>&nbsp;- definition of BS1 to BS5&nbsp;<br>\n<strong>Z-matrix</strong> - definition of internal coordinates for isomers considered<br>\n<strong>SOPs</strong> - operation procedures for how to derive atomic orbital compositions</p>\n\n<p><strong>DFT</strong> - optimized structures calculated using various density functionals<br>\n<strong>WFN</strong> - optimized structures calculated at various levels of wave function theory<br>\n<strong>populations</strong> - summary of electronic structure analysis<br>\n<strong>density_difference</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>speciation</strong> - structural optimization and energetics of reaction pathways</p>", 
  "author": [
      "family": "Robert K Szilagyi"
      "family": "Savio Poovathingal"
      "family": "Timothy K Minton"
  "note": "publication DOI will be provided upon acceptance of manuscript for publication", 
  "version": "1.0", 
  "type": "dataset", 
  "id": "1203675"
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