March 25, 2019 Dataset Open Access

Unke, Oliver Thorsten; Meuwly, Markus

MARC21 XML Export

<?xml version='1.0' encoding='UTF-8'?>
<record xmlns="http://www.loc.gov/MARC21/slim">
  <leader>00000nmm##2200000uu#4500</leader>
  <datafield tag="653" ind1=" " ind2=" ">
    <subfield code="a">SN2</subfield>
  </datafield>
  <datafield tag="653" ind1=" " ind2=" ">
    <subfield code="a">reactions</subfield>
  </datafield>
  <datafield tag="653" ind1=" " ind2=" ">
    <subfield code="a">quantum chemistry</subfield>
  </datafield>
  <datafield tag="653" ind1=" " ind2=" ">
    <subfield code="a">density functional theory</subfield>
  </datafield>
  <datafield tag="653" ind1=" " ind2=" ">
    <subfield code="a">DFT</subfield>
  </datafield>
  <controlfield tag="005">20200124192544.0</controlfield>
  <controlfield tag="001">2605341</controlfield>
  <datafield tag="700" ind1=" " ind2=" ">
    <subfield code="u">University of Basel</subfield>
    <subfield code="0">(orcid)0000-0001-7930-8806</subfield>
    <subfield code="a">Meuwly, Markus</subfield>
  </datafield>
  <datafield tag="856" ind1="4" ind2=" ">
    <subfield code="s">747</subfield>
    <subfield code="z">md5:19b34f0211b0ce4d08b52317101c1fc1</subfield>
    <subfield code="u">https://zenodo.org/record/2605341/files/read_data.py</subfield>
  </datafield>
  <datafield tag="856" ind1="4" ind2=" ">
    <subfield code="s">3143</subfield>
    <subfield code="z">md5:c2218cc3177280d4e2d264d9c875fba7</subfield>
    <subfield code="u">https://zenodo.org/record/2605341/files/README.txt</subfield>
  </datafield>
  <datafield tag="856" ind1="4" ind2=" ">
    <subfield code="s">119254567</subfield>
    <subfield code="z">md5:bc0f4c8a9736f6df30ae3d9214f05225</subfield>
    <subfield code="u">https://zenodo.org/record/2605341/files/sn2_reactions.npz</subfield>
  </datafield>
  <datafield tag="542" ind1=" " ind2=" ">
    <subfield code="l">open</subfield>
  </datafield>
  <datafield tag="260" ind1=" " ind2=" ">
    <subfield code="c">2019-03-25</subfield>
  </datafield>
  <datafield tag="909" ind1="C" ind2="O">
    <subfield code="p">openaire_data</subfield>
    <subfield code="o">oai:zenodo.org:2605341</subfield>
  </datafield>
  <datafield tag="100" ind1=" " ind2=" ">
    <subfield code="u">University of Basel</subfield>
    <subfield code="0">(orcid)0000-0001-7503-406X</subfield>
    <subfield code="a">Unke, Oliver Thorsten</subfield>
  </datafield>
  <datafield tag="245" ind1=" " ind2=" ">
    <subfield code="a">SN2 reactions</subfield>
  </datafield>
  <datafield tag="540" ind1=" " ind2=" ">
    <subfield code="u">https://creativecommons.org/licenses/by/4.0/legalcode</subfield>
    <subfield code="a">Creative Commons Attribution 4.0 International</subfield>
  </datafield>
  <datafield tag="650" ind1="1" ind2="7">
    <subfield code="a">cc-by</subfield>
    <subfield code="2">opendefinition.org</subfield>
  </datafield>
  <datafield tag="520" ind1=" " ind2=" ">
    <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>
  </datafield>
  <datafield tag="773" ind1=" " ind2=" ">
    <subfield code="n">arxiv</subfield>
    <subfield code="i">isDocumentedBy</subfield>
    <subfield code="a">arXiv:1902.08408</subfield>
  </datafield>
  <datafield tag="773" ind1=" " ind2=" ">
    <subfield code="n">doi</subfield>
    <subfield code="i">isVersionOf</subfield>
    <subfield code="a">10.5281/zenodo.2605340</subfield>
  </datafield>
  <datafield tag="024" ind1=" " ind2=" ">
    <subfield code="a">10.5281/zenodo.2605341</subfield>
    <subfield code="2">doi</subfield>
  </datafield>
  <datafield tag="980" ind1=" " ind2=" ">
    <subfield code="a">dataset</subfield>
  </datafield>
</record>