March 25, 2019 Dataset Open Access

Unke, Oliver Thorsten; Meuwly, Markus

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  <identifier identifierType="DOI">10.5281/zenodo.2605341</identifier>
  <creators>
    <creator>
      <creatorName>Unke, Oliver Thorsten</creatorName>
      <givenName>Oliver Thorsten</givenName>
      <familyName>Unke</familyName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0001-7503-406X</nameIdentifier>
      <affiliation>University of Basel</affiliation>
    </creator>
    <creator>
      <creatorName>Meuwly, Markus</creatorName>
      <givenName>Markus</givenName>
      <familyName>Meuwly</familyName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0001-7930-8806</nameIdentifier>
      <affiliation>University of Basel</affiliation>
    </creator>
  </creators>
  <titles>
    <title>SN2 reactions</title>
  </titles>
  <publisher>Zenodo</publisher>
  <publicationYear>2019</publicationYear>
  <subjects>
    <subject>SN2</subject>
    <subject>reactions</subject>
    <subject>quantum chemistry</subject>
    <subject>density functional theory</subject>
    <subject>DFT</subject>
  </subjects>
  <dates>
    <date dateType="Issued">2019-03-25</date>
  </dates>
  <resourceType resourceTypeGeneral="Dataset"/>
  <alternateIdentifiers>
    <alternateIdentifier alternateIdentifierType="url">https://zenodo.org/record/2605341</alternateIdentifier>
  </alternateIdentifiers>
  <relatedIdentifiers>
    <relatedIdentifier relatedIdentifierType="arXiv" relationType="IsDocumentedBy">arXiv:1902.08408</relatedIdentifier>
    <relatedIdentifier relatedIdentifierType="DOI" relationType="IsVersionOf">10.5281/zenodo.2605340</relatedIdentifier>
  </relatedIdentifiers>
  <rightsList>
    <rights rightsURI="https://creativecommons.org/licenses/by/4.0/legalcode">Creative Commons Attribution 4.0 International</rights>
    <rights rightsURI="info:eu-repo/semantics/openAccess">Open Access</rights>
  </rightsList>
  <descriptions>
    <description descriptionType="Abstract">&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;</description>
  </descriptions>
</resource>