March 18, 2020 Dataset Open Access

Grambow, Colin A.; Pattanaik, Lagnajit; Green, William H.

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  <identifier identifierType="DOI">10.5281/zenodo.3715478</identifier>
  <creators>
    <creator>
      <creatorName>Grambow, Colin A.</creatorName>
      <givenName>Colin A.</givenName>
      <familyName>Grambow</familyName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0002-2204-9046</nameIdentifier>
      <affiliation>Massachusetts Institute of Technology</affiliation>
    </creator>
    <creator>
      <creatorName>Pattanaik, Lagnajit</creatorName>
      <givenName>Lagnajit</givenName>
      <familyName>Pattanaik</familyName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0001-7001-6698</nameIdentifier>
      <affiliation>Massachusetts Institute of Technology</affiliation>
    </creator>
    <creator>
      <creatorName>Green, William H.</creatorName>
      <givenName>William H.</givenName>
      <familyName>Green</familyName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0003-2603-9694</nameIdentifier>
      <affiliation>Massachusetts Institute of Technology</affiliation>
    </creator>
  </creators>
  <titles>
    <title>Reactants, products, and transition states of elementary chemical reactions based on quantum chemistry</title>
  </titles>
  <publisher>Zenodo</publisher>
  <publicationYear>2020</publicationYear>
  <dates>
    <date dateType="Issued">2020-03-18</date>
  </dates>
  <language>en</language>
  <resourceType resourceTypeGeneral="Dataset"/>
  <alternateIdentifiers>
    <alternateIdentifier alternateIdentifierType="url">https://zenodo.org/record/3715478</alternateIdentifier>
  </alternateIdentifiers>
  <relatedIdentifiers>
    <relatedIdentifier relatedIdentifierType="DOI" relationType="IsVersionOf">10.5281/zenodo.3581266</relatedIdentifier>
  </relatedIdentifiers>
  <version>1.0.1</version>
  <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;Q-Chem output files, extracted SMILES, activation energies, and enthalpies of formation for 16,452 B97-D3/def2-mSVP reactions and for 12,001 &amp;omega;B97X-D3/def2-TZVP reactions. The raw log files are stored in &lt;em&gt;b97d3.tar.gz&lt;/em&gt; and &lt;em&gt;wb97xd3.tar.gz&lt;/em&gt; for B97-D3/def2-mSVP and &amp;omega;B97X-D3/def2-TZVP data, respectively. Each archive contains a separate folder for each reaction. Within each folder are three log files for a reaction corresponding to reactant, product, and transition state. Each log file contains the output of a geometry optimization and harmonic vibrational analysis.&lt;/p&gt;

&lt;p&gt;Atom-mapped SMILES, activation energies, and enthalpies of formation for each reaction are listed in the comma-separated values files &lt;em&gt;b97d3.csv&lt;/em&gt; and &lt;em&gt;wb97xd3.csv&lt;/em&gt;. The reactions are listed in the same order as the corresponding folders in the archive files.&lt;/p&gt;

&lt;p&gt;Additional archives containing log files for all successfully optimized transition states are stored in &lt;em&gt;ts_with_dup_b97d3.tar.gz&lt;/em&gt; and &lt;em&gt;ts_with_dup_wb97xd3.tar.gz&lt;/em&gt;. There are 69,366 B97-D3/def2-mSVP transition states and 24,987 &amp;omega;B97X-D3/def2-TZVP transition states. These data are better used with caution because they contain many duplicate transition states and the corresponding reactants and products are not known.&lt;/p&gt;</description>
  </descriptions>
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