Dataset Open Access

SN2 reactions

Unke, Oliver Thorsten; Meuwly, Markus


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    "description": "<p>This dataset probes chemical reactions of methyl halides with halide anions, i.e.&nbsp;<br>\nX- + CH3Y -&gt; CH3X + &nbsp;Y-, and contains structures for all possible combinations of&nbsp;<br>\nX,Y = F, Cl, Br, I. The dataset also includes various structures for several smaller&nbsp;<br>\nmolecules that can be formed in fragmentation reactions, such as CH3X, HX, CHX or&nbsp;<br>\nCH2X- as well as geometries for H2, CH2, CH3+ and XY interhalogen compounds. In total,&nbsp;<br>\nthe dataset provides reference energies, forces, and dipole moments for 452709 structures&nbsp;<br>\ncalculated at the DSD-BLYP-D3(BJ)/def2-TZVP level of theory [1-4] using the ORCA 4.0.1&nbsp;<br>\ncode [5,6].&nbsp;</p>\n\n<p>For more details, see https://arxiv.org/abs/1902.08408.</p>\n\n<p>[1] Grimme, S.; Antony, J.; Ehrlich, S. and Krieg, H. J. Chem. Phys. 132, 154104 (2010).<br>\n[2] Kozuch, S.; Gruzman, D. and Martin, J. M. J. Phys. Chem. C 114, 20801-20808 (2010).<br>\n[3] Grimme, S.; Ehrlich, S. and Goerigk, L. J. Comput. Chem. 32, 1456-1465 (2011).<br>\n[4] Weigend, F. and Ahlrichs, R. Phys. Chem. Chem. Phys. 7, 3297-3305 (2005).<br>\n[5] Neese, F. Wiley Interdiscip. Rev. Comput. Mol. Sci. 2, 73-78 (2012).<br>\n[6] Neese, F. Wiley Interdiscip. Rev. Comput. Mol. Sci. 8, e1327 (2018).</p>", 
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    "title": "SN2 reactions", 
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    "keywords": [
      "SN2", 
      "reactions", 
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    "publication_date": "2019-03-25", 
    "creators": [
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        "affiliation": "University of Basel", 
        "name": "Unke, Oliver Thorsten"
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