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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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{
  "inLanguage": {
    "alternateName": "eng", 
    "@type": "Language", 
    "name": "English"
  }, 
  "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>\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 definitions</strong> - definition of internal coordinates for isomers considered<br>\n<strong>operational procedures</strong>&nbsp;- operation procedures for how to derive atomic orbital compositions</p>\n\n<p><strong>density functionals</strong>&nbsp;- optimized structures calculated using various density functionals<br>\n<strong>wave functions</strong>&nbsp;- 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>", 
  "license": "https://creativecommons.org/licenses/by/4.0/legalcode", 
  "creator": [
    {
      "affiliation": "Montana State University", 
      "@id": "https://orcid.org/0000-0002-9314-6222", 
      "@type": "Person", 
      "name": "Robert K Szilagyi"
    }, 
    {
      "affiliation": "Montana State University", 
      "@id": "https://orcid.org/0000-0001-7350-5104", 
      "@type": "Person", 
      "name": "Savio Poovathingal"
    }, 
    {
      "affiliation": "Montana State University", 
      "@id": "https://orcid.org/0000-0003-4577-7879", 
      "@type": "Person", 
      "name": "Timothy K Minton"
    }
  ], 
  "url": "https://zenodo.org/record/1317590", 
  "datePublished": "2018-07-20", 
  "version": "2.0", 
  "keywords": [
    "ruthenium complexes", 
    "chloro/hydrido/phosphino ligands", 
    "ab initio wave function", 
    "basis set saturation limit", 
    "density functional theory", 
    "homogeneous complex speciation", 
    "reactive-atom scattering"
  ], 
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      "contentUrl": "https://zenodo.org/api/files/e67bdb14-3f74-4117-8aea-320edc7c823f/difference differences.zip", 
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  "identifier": "https://doi.org/10.5281/zenodo.1317590", 
  "@id": "https://doi.org/10.5281/zenodo.1317590", 
  "@type": "Dataset", 
  "name": "Computational data for selection of PBE+50HFX functional for studying Ru-Cl/H-PR3 complexes"
}
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