July 10, 2019 Dataset Open Access

Rivero, Uxia; Unke, Oliver Thorsten; Meuwly, Markus; Willitsch, Stefan

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  <identifier identifierType="DOI">10.5281/zenodo.3291503</identifier>
  <creators>
    <creator>
      <creatorName>Rivero, Uxia</creatorName>
      <givenName>Uxia</givenName>
      <familyName>Rivero</familyName>
      <affiliation>University of Basel</affiliation>
    </creator>
    <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>
    <creator>
      <creatorName>Willitsch, Stefan</creatorName>
      <givenName>Stefan</givenName>
      <familyName>Willitsch</familyName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0002-8376-0579</nameIdentifier>
      <affiliation>University of Basel</affiliation>
    </creator>
  </creators>
  <titles>
    <title>Diels-Alder reactions dataset</title>
  </titles>
  <publisher>Zenodo</publisher>
  <publicationYear>2019</publicationYear>
  <subjects>
    <subject>PhysNet</subject>
    <subject>Chemical Reactions</subject>
    <subject>Diels-Alder</subject>
  </subjects>
  <dates>
    <date dateType="Issued">2019-07-10</date>
  </dates>
  <resourceType resourceTypeGeneral="Dataset"/>
  <alternateIdentifiers>
    <alternateIdentifier alternateIdentifierType="url">https://zenodo.org/record/3291503</alternateIdentifier>
  </alternateIdentifiers>
  <relatedIdentifiers>
    <relatedIdentifier relatedIdentifierType="URL" relationType="IsCitedBy">https://arxiv.org/abs/1906.07455</relatedIdentifier>
    <relatedIdentifier relatedIdentifierType="DOI" relationType="IsVersionOf">10.5281/zenodo.3291502</relatedIdentifier>
  </relatedIdentifiers>
  <rightsList>
    <rights rightsURI="http://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 is the dataset used for training the PhysNet model in &amp;quot;Reactive Atomistic Simulations of Diels-Alder Reactions: the Importance of Molecular Rotations&amp;quot;. It contains energies, forces and dipole moments calculated at the M06-2X/6-31G* level of theory for structures of all 378 possible &amp;quot;amon&amp;quot; [1] structures of 2,3-dibromo-1,3-butadiene (DBB) and maleic anhydride (MA) at multiple geometries sampled by running Langevin dynamics at 1000 K at the PM7 level of theory. Additional geometries were generated by adaptive sampling [2,3]. In total, the dataset contains 224483 data points.&lt;/p&gt;

&lt;p&gt;For more details, see https://arxiv.org/abs/1906.07455.&lt;/p&gt;

&lt;p&gt;[1] Huang, B. and von Lilienfeld O. A., arXiv:1707.04146 (2017)&lt;br&gt;
[2] Behler, J., Phys. Condens. Matter 26, 183001 (2014)&lt;br&gt;
[3] Behler, J., Int. J. Quantum Chem. 115, 1032 (2015)&amp;nbsp;&lt;/p&gt;</description>
  </descriptions>
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