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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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        <foaf:name>Savio Poovathingal</foaf:name>
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        <foaf:name>Timothy K Minton</foaf:name>
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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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    <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>
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    <dct:description>&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&lt;/strong&gt; - definition of internal coordinates for isomers considered&lt;br&gt; &lt;strong&gt;SOPs&lt;/strong&gt; - operation procedures for how to derive atomic orbital compositions&lt;/p&gt; &lt;p&gt;&lt;strong&gt;DFT&lt;/strong&gt; - optimized structures calculated using various density functionals&lt;br&gt; &lt;strong&gt;WFN&lt;/strong&gt; - optimized structures calculated at various levels of wave function theory&lt;br&gt; &lt;strong&gt;populations&lt;/strong&gt; - summary of electronic structure analysis&lt;br&gt; &lt;strong&gt;density_difference&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;speciation&lt;/strong&gt; - structural optimization and energetics of reaction pathways&lt;/p&gt;</dct:description>
    <dct:description>publication DOI will be provided upon acceptance of manuscript for publication</dct:description>
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