March 25, 2019 Dataset Open Access

Unke, Oliver Thorsten; Meuwly, Markus

JSON-LD (schema.org) Export

{
  "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>", 
  "license": "https://creativecommons.org/licenses/by/4.0/legalcode", 
  "creator": [
    {
      "affiliation": "University of Basel", 
      "@id": "https://orcid.org/0000-0001-7503-406X", 
      "@type": "Person", 
      "name": "Unke, Oliver Thorsten"
    }, 
    {
      "affiliation": "University of Basel", 
      "@id": "https://orcid.org/0000-0001-7930-8806", 
      "@type": "Person", 
      "name": "Meuwly, Markus"
    }
  ], 
  "url": "https://zenodo.org/record/2605341", 
  "datePublished": "2019-03-25", 
  "keywords": [
    "SN2", 
    "reactions", 
    "quantum chemistry", 
    "density functional theory", 
    "DFT"
  ], 
  "@context": "https://schema.org/", 
  "distribution": [
    {
      "contentUrl": "https://zenodo.org/api/files/dac7f4c6-da54-4274-bdef-11f22f146b05/read_data.py", 
      "encodingFormat": "py", 
      "@type": "DataDownload"
    }, 
    {
      "contentUrl": "https://zenodo.org/api/files/dac7f4c6-da54-4274-bdef-11f22f146b05/README.txt", 
      "encodingFormat": "txt", 
      "@type": "DataDownload"
    }, 
    {
      "contentUrl": "https://zenodo.org/api/files/dac7f4c6-da54-4274-bdef-11f22f146b05/sn2_reactions.npz", 
      "encodingFormat": "npz", 
      "@type": "DataDownload"
    }
  ], 
  "identifier": "https://doi.org/10.5281/zenodo.2605341", 
  "@id": "https://doi.org/10.5281/zenodo.2605341", 
  "@type": "Dataset", 
  "name": "SN2 reactions"
}