Dataset Open Access

SN2 reactions

Unke, Oliver Thorsten; Meuwly, Markus


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    <subfield code="a">&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;</subfield>
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