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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{
  "@type": "Dataset", 
  "@id": "https://doi.org/10.14278/rodare.3200", 
  "keywords": [
    "adsorption", 
    "dihydrogen isotopologue", 
    "anharmonicity", 
    "selectivity", 
    "Python"
  ], 
  "datePublished": "2024-06-30", 
  "url": "https://rodare.hzdr.de/record/3200", 
  "license": "https://creativecommons.org/licenses/by/4.0/legalcode", 
  "creator": [
    {
      "@type": "Person", 
      "affiliation": "Helmholtz-Zentrum Dresden-Rossendorf , Leipzig University", 
      "@id": "https://orcid.org/0000-0002-2494-3295", 
      "name": "Gouatieu Dongmo, Elvira"
    }, 
    {
      "@type": "Person", 
      "affiliation": "Universit\u00e4t Leipzig", 
      "@id": "https://orcid.org/0009-0001-4472-0005", 
      "name": "Haque, Shabnam"
    }, 
    {
      "@type": "Person", 
      "affiliation": "Universit\u00e4t Leipzig", 
      "@id": "https://orcid.org/0000-0001-5938-9071", 
      "name": "Kreuter, Florian"
    }, 
    {
      "@type": "Person", 
      "affiliation": "Leipzig University,  Technische Universit\u00e4t Dresden", 
      "@id": "https://orcid.org/0000-0001-6331-6596", 
      "name": "Wulf, Toshiki"
    }, 
    {
      "@type": "Person", 
      "affiliation": "Universit\u00e4t Leipzig", 
      "@id": "https://orcid.org/0000-0001-8738-2985", 
      "name": "Jin, Jiaye"
    }, 
    {
      "@type": "Person", 
      "affiliation": "Universit\u00e4t Leipzig", 
      "@id": "https://orcid.org/0000-0002-6759-8559", 
      "name": "Tonner-Zech, Ralf"
    }, 
    {
      "@type": "Person", 
      "affiliation": "Helmholtz-Zentrum Dresden-Rossendorf ,  Technische Universit\u00e4t Dresden", 
      "@id": "https://orcid.org/0000-0003-2379-6251", 
      "name": "Heine, Thomas"
    }, 
    {
      "@type": "Person", 
      "affiliation": "Universit\u00e4t Leipzig", 
      "@id": "https://orcid.org/0000-0001-6297-5856", 
      "name": "Asmis, Knut R."
    }
  ], 
  "sameAs": [
    "https://www.hzdr.de/publications/Publ-39751"
  ], 
  "identifier": "https://doi.org/10.14278/rodare.3200", 
  "@context": "https://schema.org/", 
  "distribution": [
    {
      "fileFormat": "zip", 
      "@type": "DataDownload", 
      "contentUrl": "https://rodare.hzdr.de/api/files/80a56735-03d8-4701-87cb-273691c698e9/data_EDA_Cu_H2_Bond.zip"
    }, 
    {
      "fileFormat": "zip", 
      "@type": "DataDownload", 
      "contentUrl": "https://rodare.hzdr.de/api/files/80a56735-03d8-4701-87cb-273691c698e9/data_energies_harmonic_vpt2.zip"
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  ], 
  "description": "<p>The dataset consists of Infrared photodissociation (IRPD) spectra of Cu+(H2O)(H2)n (with n &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. HoFe\u2086Al\u2086</p>", 
  "name": "Direct evidence for ligand-enhanced activity of Cu(I) sites"
}