March 25, 2019 Dataset Open Access

Unke, Oliver Thorsten; Meuwly, Markus

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  <dc:creator>Unke, Oliver Thorsten</dc:creator>
  <dc:creator>Meuwly, Markus</dc:creator>
  <dc:date>2019-03-25</dc:date>
  <dc:description>This dataset probes chemical reactions of methyl halides with halide anions, i.e. 
X- + CH3Y -&gt; CH3X +  Y-, and contains structures for all possible combinations of 
X,Y = F, Cl, Br, I. The dataset also includes various structures for several smaller 
molecules that can be formed in fragmentation reactions, such as CH3X, HX, CHX or 
CH2X- as well as geometries for H2, CH2, CH3+ and XY interhalogen compounds. In total, 
the dataset provides reference energies, forces, and dipole moments for 452709 structures 
calculated at the DSD-BLYP-D3(BJ)/def2-TZVP level of theory [1-4] using the ORCA 4.0.1 
code [5,6]. 

For more details, see https://arxiv.org/abs/1902.08408.

[1] Grimme, S.; Antony, J.; Ehrlich, S. and Krieg, H. J. Chem. Phys. 132, 154104 (2010).
[2] Kozuch, S.; Gruzman, D. and Martin, J. M. J. Phys. Chem. C 114, 20801-20808 (2010).
[3] Grimme, S.; Ehrlich, S. and Goerigk, L. J. Comput. Chem. 32, 1456-1465 (2011).
[4] Weigend, F. and Ahlrichs, R. Phys. Chem. Chem. Phys. 7, 3297-3305 (2005).
[5] Neese, F. Wiley Interdiscip. Rev. Comput. Mol. Sci. 2, 73-78 (2012).
[6] Neese, F. Wiley Interdiscip. Rev. Comput. Mol. Sci. 8, e1327 (2018).</dc:description>
  <dc:identifier>https://zenodo.org/record/2605341</dc:identifier>
  <dc:identifier>10.5281/zenodo.2605341</dc:identifier>
  <dc:identifier>oai:zenodo.org:2605341</dc:identifier>
  <dc:relation>arxiv:arXiv:1902.08408</dc:relation>
  <dc:relation>doi:10.5281/zenodo.2605340</dc:relation>
  <dc:rights>info:eu-repo/semantics/openAccess</dc:rights>
  <dc:rights>https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights>
  <dc:subject>SN2</dc:subject>
  <dc:subject>reactions</dc:subject>
  <dc:subject>quantum chemistry</dc:subject>
  <dc:subject>density functional theory</dc:subject>
  <dc:subject>DFT</dc:subject>
  <dc:title>SN2 reactions</dc:title>
  <dc:type>info:eu-repo/semantics/other</dc:type>
  <dc:type>dataset</dc:type>
</oai_dc:dc>