March 25, 2019 Dataset Open Access

Unke, Oliver Thorsten; Meuwly, Markus

DCAT Export

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        <foaf:name>Unke, Oliver Thorsten</foaf:name>
        <foaf:givenName>Oliver Thorsten</foaf:givenName>
        <foaf:familyName>Unke</foaf:familyName>
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        <foaf:name>Meuwly, Markus</foaf:name>
        <foaf:givenName>Markus</foaf:givenName>
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    <dct:title>SN2 reactions</dct:title>
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    <dct:issued rdf:datatype="http://www.w3.org/2001/XMLSchema#gYear">2019</dct:issued>
    <dcat:keyword>SN2</dcat:keyword>
    <dcat:keyword>reactions</dcat:keyword>
    <dcat:keyword>quantum chemistry</dcat:keyword>
    <dcat:keyword>density functional theory</dcat:keyword>
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    <dct:description>&lt;p&gt;This dataset probes chemical reactions of methyl halides with halide anions, i.e.&amp;nbsp;&lt;br&gt; X- + CH3Y -&amp;gt; CH3X + &amp;nbsp;Y-, and contains structures for all possible combinations of&amp;nbsp;&lt;br&gt; X,Y = F, Cl, Br, I. The dataset also includes various structures for several smaller&amp;nbsp;&lt;br&gt; molecules that can be formed in fragmentation reactions, such as CH3X, HX, CHX or&amp;nbsp;&lt;br&gt; CH2X- as well as geometries for H2, CH2, CH3+ and XY interhalogen compounds. In total,&amp;nbsp;&lt;br&gt; the dataset provides reference energies, forces, and dipole moments for 452709 structures&amp;nbsp;&lt;br&gt; calculated at the DSD-BLYP-D3(BJ)/def2-TZVP level of theory [1-4] using the ORCA 4.0.1&amp;nbsp;&lt;br&gt; code [5,6].&amp;nbsp;&lt;/p&gt; &lt;p&gt;For more details, see https://arxiv.org/abs/1902.08408.&lt;/p&gt; &lt;p&gt;[1] Grimme, S.; Antony, J.; Ehrlich, S. and Krieg, H. J. Chem. Phys. 132, 154104 (2010).&lt;br&gt; [2] Kozuch, S.; Gruzman, D. and Martin, J. M. J. Phys. Chem. C 114, 20801-20808 (2010).&lt;br&gt; [3] Grimme, S.; Ehrlich, S. and Goerigk, L. J. Comput. Chem. 32, 1456-1465 (2011).&lt;br&gt; [4] Weigend, F. and Ahlrichs, R. Phys. Chem. Chem. Phys. 7, 3297-3305 (2005).&lt;br&gt; [5] Neese, F. Wiley Interdiscip. Rev. Comput. Mol. Sci. 2, 73-78 (2012).&lt;br&gt; [6] Neese, F. Wiley Interdiscip. Rev. Comput. Mol. Sci. 8, e1327 (2018).&lt;/p&gt;</dct:description>
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