June 30, 2024 Dataset Open Access

Gouatieu Dongmo, Elvira; Haque, Shabnam; Kreuter, Florian; Wulf, Toshiki; Jin, Jiaye; Tonner-Zech, Ralf; Heine, Thomas; Asmis, Knut R.

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  <identifier identifierType="DOI">10.14278/rodare.3200</identifier>
  <creators>
    <creator>
      <creatorName>Gouatieu Dongmo, Elvira</creatorName>
      <givenName>Elvira</givenName>
      <familyName>Gouatieu Dongmo</familyName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0002-2494-3295</nameIdentifier>
      <affiliation>Helmholtz-Zentrum Dresden-Rossendorf , Leipzig University</affiliation>
    </creator>
    <creator>
      <creatorName>Haque, Shabnam</creatorName>
      <givenName>Shabnam</givenName>
      <familyName>Haque</familyName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0009-0001-4472-0005</nameIdentifier>
      <affiliation>Universität Leipzig</affiliation>
    </creator>
    <creator>
      <creatorName>Kreuter, Florian</creatorName>
      <givenName>Florian</givenName>
      <familyName>Kreuter</familyName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0001-5938-9071</nameIdentifier>
      <affiliation>Universität Leipzig</affiliation>
    </creator>
    <creator>
      <creatorName>Wulf, Toshiki</creatorName>
      <givenName>Toshiki</givenName>
      <familyName>Wulf</familyName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0001-6331-6596</nameIdentifier>
      <affiliation>Leipzig University,  Technische Universität Dresden</affiliation>
    </creator>
    <creator>
      <creatorName>Jin, Jiaye</creatorName>
      <givenName>Jiaye</givenName>
      <familyName>Jin</familyName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0001-8738-2985</nameIdentifier>
      <affiliation>Universität Leipzig</affiliation>
    </creator>
    <creator>
      <creatorName>Tonner-Zech, Ralf</creatorName>
      <givenName>Ralf</givenName>
      <familyName>Tonner-Zech</familyName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0002-6759-8559</nameIdentifier>
      <affiliation>Universität Leipzig</affiliation>
    </creator>
    <creator>
      <creatorName>Heine, Thomas</creatorName>
      <givenName>Thomas</givenName>
      <familyName>Heine</familyName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0003-2379-6251</nameIdentifier>
      <affiliation>Helmholtz-Zentrum Dresden-Rossendorf ,  Technische Universität Dresden</affiliation>
    </creator>
    <creator>
      <creatorName>Asmis, Knut R.</creatorName>
      <givenName>Knut R.</givenName>
      <familyName>Asmis</familyName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0001-6297-5856</nameIdentifier>
      <affiliation>Universität Leipzig</affiliation>
    </creator>
  </creators>
  <titles>
    <title>Direct evidence for ligand-enhanced activity of Cu(I) sites</title>
  </titles>
  <publisher>Rodare</publisher>
  <publicationYear>2024</publicationYear>
  <subjects>
    <subject>adsorption</subject>
    <subject>dihydrogen isotopologue</subject>
    <subject>anharmonicity</subject>
    <subject>selectivity</subject>
    <subject>Python</subject>
  </subjects>
  <dates>
    <date dateType="Issued">2024-06-30</date>
  </dates>
  <resourceType resourceTypeGeneral="Dataset"/>
  <alternateIdentifiers>
    <alternateIdentifier alternateIdentifierType="url">https://rodare.hzdr.de/record/3200</alternateIdentifier>
  </alternateIdentifiers>
  <relatedIdentifiers>
    <relatedIdentifier relatedIdentifierType="DOI" relationType="IsReferencedBy">10.5281/zenodo.12554684</relatedIdentifier>
    <relatedIdentifier relatedIdentifierType="URL" relationType="IsIdenticalTo">https://www.hzdr.de/publications/Publ-39751</relatedIdentifier>
    <relatedIdentifier relatedIdentifierType="URL" relationType="IsReferencedBy">https://www.hzdr.de/publications/Publ-39569</relatedIdentifier>
    <relatedIdentifier relatedIdentifierType="DOI" relationType="IsVersionOf">10.14278/rodare.3199</relatedIdentifier>
    <relatedIdentifier relatedIdentifierType="URL" relationType="IsPartOf">https://rodare.hzdr.de/communities/rodare</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;The dataset consists of Infrared photodissociation (IRPD) spectra of Cu+(H2O)(H2)n (with n &amp;le; 3) and its isotopologue measured on the Leipzig 5 K ring-electrode ion-trap triple mass spectrometer. Besides, it contains the Energy Decomposition Analysis (EDA), the benchmark results, the harmonic and the anharmonic VPT2 frequencies results as well as the script used to get the predicted separation factor for the adsorbed dihydrogen isotopologue. HoFe₆Al₆&lt;/p&gt;</description>
  </descriptions>
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