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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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    <subfield code="a">Computational data for selection of PBE+50HFX functional for studying Ru-Cl/H-PR3 complexes</subfield>
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    <subfield code="a">&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;</subfield>
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