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.

MARC21 XML Export

<?xml version='1.0' encoding='UTF-8'?>
<record xmlns="http://www.loc.gov/MARC21/slim">
  <leader>00000nmm##2200000uu#4500</leader>
  <datafield tag="700" ind1=" " ind2=" ">
    <subfield code="a">Haque, Shabnam</subfield>
    <subfield code="u">Universität Leipzig</subfield>
    <subfield code="0">(orcid)0009-0001-4472-0005</subfield>
  </datafield>
  <datafield tag="700" ind1=" " ind2=" ">
    <subfield code="a">Kreuter, Florian</subfield>
    <subfield code="u">Universität Leipzig</subfield>
    <subfield code="0">(orcid)0000-0001-5938-9071</subfield>
  </datafield>
  <datafield tag="700" ind1=" " ind2=" ">
    <subfield code="a">Wulf, Toshiki</subfield>
    <subfield code="u">Leipzig University,  Technische Universität Dresden</subfield>
    <subfield code="0">(orcid)0000-0001-6331-6596</subfield>
  </datafield>
  <datafield tag="700" ind1=" " ind2=" ">
    <subfield code="a">Jin, Jiaye</subfield>
    <subfield code="u">Universität Leipzig</subfield>
    <subfield code="0">(orcid)0000-0001-8738-2985</subfield>
  </datafield>
  <datafield tag="700" ind1=" " ind2=" ">
    <subfield code="a">Tonner-Zech, Ralf</subfield>
    <subfield code="u">Universität Leipzig</subfield>
    <subfield code="0">(orcid)0000-0002-6759-8559</subfield>
  </datafield>
  <datafield tag="700" ind1=" " ind2=" ">
    <subfield code="a">Heine, Thomas</subfield>
    <subfield code="u">Helmholtz-Zentrum Dresden-Rossendorf ,  Technische Universität Dresden</subfield>
    <subfield code="0">(orcid)0000-0003-2379-6251</subfield>
  </datafield>
  <datafield tag="700" ind1=" " ind2=" ">
    <subfield code="a">Asmis, Knut R.</subfield>
    <subfield code="u">Universität Leipzig</subfield>
    <subfield code="0">(orcid)0000-0001-6297-5856</subfield>
  </datafield>
  <datafield tag="260" ind1=" " ind2=" ">
    <subfield code="c">2024-06-30</subfield>
  </datafield>
  <datafield tag="245" ind1=" " ind2=" ">
    <subfield code="a">Direct evidence for ligand-enhanced activity of Cu(I) sites</subfield>
  </datafield>
  <datafield tag="540" ind1=" " ind2=" ">
    <subfield code="u">https://creativecommons.org/licenses/by/4.0/legalcode</subfield>
    <subfield code="a">Creative Commons Attribution 4.0 International</subfield>
  </datafield>
  <datafield tag="650" ind1="1" ind2="7">
    <subfield code="a">cc-by</subfield>
    <subfield code="2">opendefinition.org</subfield>
  </datafield>
  <datafield tag="653" ind1=" " ind2=" ">
    <subfield code="a">adsorption</subfield>
  </datafield>
  <datafield tag="653" ind1=" " ind2=" ">
    <subfield code="a">dihydrogen isotopologue</subfield>
  </datafield>
  <datafield tag="653" ind1=" " ind2=" ">
    <subfield code="a">anharmonicity</subfield>
  </datafield>
  <datafield tag="653" ind1=" " ind2=" ">
    <subfield code="a">selectivity</subfield>
  </datafield>
  <datafield tag="653" ind1=" " ind2=" ">
    <subfield code="a">Python</subfield>
  </datafield>
  <datafield tag="980" ind1=" " ind2=" ">
    <subfield code="a">dataset</subfield>
  </datafield>
  <datafield tag="024" ind1=" " ind2=" ">
    <subfield code="a">10.14278/rodare.3200</subfield>
    <subfield code="2">doi</subfield>
  </datafield>
  <datafield tag="980" ind1=" " ind2=" ">
    <subfield code="a">user-rodare</subfield>
  </datafield>
  <controlfield tag="005">20241108091111.0</controlfield>
  <datafield tag="542" ind1=" " ind2=" ">
    <subfield code="l">open</subfield>
  </datafield>
  <controlfield tag="001">3200</controlfield>
  <datafield tag="100" ind1=" " ind2=" ">
    <subfield code="a">Gouatieu Dongmo, Elvira</subfield>
    <subfield code="u">Helmholtz-Zentrum Dresden-Rossendorf , Leipzig University</subfield>
    <subfield code="0">(orcid)0000-0002-2494-3295</subfield>
  </datafield>
  <datafield tag="856" ind1="4" ind2=" ">
    <subfield code="s">45769954</subfield>
    <subfield code="u">https://rodare.hzdr.de/record/3200/files/data_EDA_Cu_H2_Bond.zip</subfield>
    <subfield code="z">md5:ea7a17ec60d24379265d5005ba8d108d</subfield>
  </datafield>
  <datafield tag="856" ind1="4" ind2=" ">
    <subfield code="s">74630924</subfield>
    <subfield code="u">https://rodare.hzdr.de/record/3200/files/data_energies_harmonic_vpt2.zip</subfield>
    <subfield code="z">md5:14104aeff311cea93fb499fcb8ec73a2</subfield>
  </datafield>
  <datafield tag="856" ind1="4" ind2=" ">
    <subfield code="s">20850914</subfield>
    <subfield code="u">https://rodare.hzdr.de/record/3200/files/data_experimental_study.zip</subfield>
    <subfield code="z">md5:c7d94b79841ecd87d538cf150afb93ea</subfield>
  </datafield>
  <datafield tag="909" ind1="C" ind2="O">
    <subfield code="o">oai:rodare.hzdr.de:3200</subfield>
    <subfield code="p">openaire_data</subfield>
    <subfield code="p">user-rodare</subfield>
  </datafield>
  <datafield tag="773" ind1=" " ind2=" ">
    <subfield code="a">10.5281/zenodo.12554684</subfield>
    <subfield code="i">isReferencedBy</subfield>
    <subfield code="n">doi</subfield>
  </datafield>
  <datafield tag="773" ind1=" " ind2=" ">
    <subfield code="a">https://www.hzdr.de/publications/Publ-39751</subfield>
    <subfield code="i">isIdenticalTo</subfield>
    <subfield code="n">url</subfield>
  </datafield>
  <datafield tag="773" ind1=" " ind2=" ">
    <subfield code="a">https://www.hzdr.de/publications/Publ-39569</subfield>
    <subfield code="i">isReferencedBy</subfield>
    <subfield code="n">url</subfield>
  </datafield>
  <datafield tag="773" ind1=" " ind2=" ">
    <subfield code="a">10.14278/rodare.3199</subfield>
    <subfield code="i">isVersionOf</subfield>
    <subfield code="n">doi</subfield>
  </datafield>
  <datafield tag="520" ind1=" " ind2=" ">
    <subfield code="a">&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;</subfield>
  </datafield>
</record>