March 25, 2019 Dataset Open Access

Unke, Oliver Thorsten; Meuwly, Markus

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{
  "publisher": "Zenodo", 
  "DOI": "10.5281/zenodo.2605341", 
  "author": [
    {
      "family": "Unke, Oliver Thorsten"
    }, 
    {
      "family": "Meuwly, Markus"
    }
  ], 
  "issued": {
    "date-parts": [
      [
        2019, 
        3, 
        25
      ]
    ]
  }, 
  "abstract": "<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>", 
  "title": "SN2 reactions", 
  "type": "dataset", 
  "id": "2605341"
}