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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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  <identifier identifierType="DOI">10.5281/zenodo.1478258</identifier>
  <creators>
    <creator>
      <creatorName>Robert K Szilagyi</creatorName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0002-9314-6222</nameIdentifier>
      <affiliation>Montana State University</affiliation>
    </creator>
    <creator>
      <creatorName>Savio Poovathingal</creatorName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0001-7350-5104</nameIdentifier>
      <affiliation>Montana State University</affiliation>
    </creator>
    <creator>
      <creatorName>Timothy K Minton</creatorName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0003-4577-7879</nameIdentifier>
      <affiliation>Montana State University</affiliation>
    </creator>
  </creators>
  <titles>
    <title>Computational data for selection of PBE+50HFX functional for studying Ru-Cl/H-PR3 complexes</title>
  </titles>
  <publisher>Zenodo</publisher>
  <publicationYear>2018</publicationYear>
  <subjects>
    <subject>ruthenium complexes</subject>
    <subject>chloro/hydrido/phosphino ligands</subject>
    <subject>ab initio wave function</subject>
    <subject>basis set saturation limit</subject>
    <subject>density functional theory</subject>
    <subject>homogeneous complex speciation</subject>
    <subject>reactive-atom scattering</subject>
  </subjects>
  <dates>
    <date dateType="Issued">2018-11-05</date>
  </dates>
  <language>en</language>
  <resourceType resourceTypeGeneral="Dataset"/>
  <alternateIdentifiers>
    <alternateIdentifier alternateIdentifierType="url">https://zenodo.org/record/1478258</alternateIdentifier>
  </alternateIdentifiers>
  <relatedIdentifiers>
    <relatedIdentifier relatedIdentifierType="DOI" relationType="IsVersionOf">10.5281/zenodo.1203674</relatedIdentifier>
  </relatedIdentifiers>
  <version>3.0</version>
  <rightsList>
    <rights rightsURI="https://creativecommons.org/licenses/by/4.0/legalcode">Creative Commons Attribution 4.0 International</rights>
    <rights rightsURI="info:eu-repo/semantics/openAccess">Open Access</rights>
  </rightsList>
  <descriptions>
    <description descriptionType="Abstract">&lt;p&gt;The dataset provides all relevant computational data for selecting the&amp;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.&lt;br&gt;
The file &lt;strong&gt;inventory&lt;/strong&gt;&amp;nbsp;gives you an overview of the data entries provided.&amp;nbsp;&lt;br&gt;
The PDF file &lt;strong&gt;labelling.pdf&lt;/strong&gt;&amp;nbsp;defines&amp;nbsp;the symbols used for labelling various complexes.&lt;br&gt;
In brief, the archive content is as follows:&lt;/p&gt;

&lt;p&gt;&lt;strong&gt;basis sets&lt;/strong&gt;&amp;nbsp;- definition of BS1 to BS5&amp;nbsp;&lt;br&gt;
&lt;strong&gt;Z-matrix definitions&lt;/strong&gt; - definition of internal coordinates for isomers considered&lt;br&gt;
&lt;strong&gt;operational procedures&lt;/strong&gt;&amp;nbsp;- operation procedures for how to derive atomic orbital compositions&lt;/p&gt;

&lt;p&gt;&lt;strong&gt;density functionals&lt;/strong&gt;&amp;nbsp;- optimized structures calculated using various density functionals&lt;br&gt;
&lt;strong&gt;wave functions&lt;/strong&gt;&amp;nbsp;- optimized structures calculated at various levels of wave function theory&lt;br&gt;
&lt;strong&gt;population analyses&lt;/strong&gt; - summary of electronic structure analysis&lt;br&gt;
&lt;strong&gt;difference density&lt;/strong&gt; - manipulated cube files used for electron density contours&lt;/p&gt;

&lt;p&gt;&lt;strong&gt;CCDB&lt;/strong&gt; - optimized structures of XRD characterized Ru-Cl/H-PR3 complexes&lt;br&gt;
&lt;strong&gt;chemical speciation&lt;/strong&gt; - structural optimization and energetics of reaction pathways&lt;/p&gt;</description>
    <description descriptionType="Other">publication DOI will be provided upon acceptance of manuscript for publication</description>
  </descriptions>
</resource>
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