November 4, 2021 Dataset Open Access

Wöhner, Kevin; Wulf, Toshiki; Vankova, Nina; Heine, Thomas

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{
  "description": "<p>This dataset contains output files of DFT and DLPNO calculations of the investigated species. At the DFT level of theory full geometry optimizations and frequency analysis where done. At DLPNO level of theory single point calculations were done.</p>", 
  "distribution": [
    {
      "@type": "DataDownload", 
      "fileFormat": "zip", 
      "contentUrl": "https://rodare.hzdr.de/api/files/37511b44-46d9-49c2-8ad9-c8468ccabc8a/B12X11-.zip"
    }
  ], 
  "identifier": "https://doi.org/10.14278/rodare.1242", 
  "license": "https://creativecommons.org/licenses/by/4.0/legalcode", 
  "@type": "Dataset", 
  "url": "https://rodare.hzdr.de/record/1242", 
  "creator": [
    {
      "@type": "Person", 
      "name": "W\u00f6hner, Kevin", 
      "@id": "https://orcid.org/0000-0003-0293-8337"
    }, 
    {
      "@type": "Person", 
      "name": "Wulf, Toshiki", 
      "@id": "https://orcid.org/0000-0001-6331-6596"
    }, 
    {
      "@type": "Person", 
      "affiliation": "Faculty of Chemistry and Food Chemistry, School of Science, TU Dresden, 01062 Dresden, Germany", 
      "name": "Vankova, Nina", 
      "@id": "https://orcid.org/0000-0002-1523-3021"
    }, 
    {
      "@type": "Person", 
      "name": "Heine, Thomas", 
      "@id": "https://orcid.org/0000-0003-2379-6251"
    }
  ], 
  "sameAs": [
    "https://www.hzdr.de/publications/Publ-33348"
  ], 
  "datePublished": "2021-11-04", 
  "name": "Data publication: Strong Binding of Noble Gases to [B\u2081\u2082X\u2081\u2081]\u207b: a theoretical study", 
  "keywords": [
    "Boron", 
    "Anions", 
    "Complexation", 
    "Cluster chemistry", 
    "Group 17 compounds"
  ], 
  "@context": "https://schema.org/", 
  "@id": "https://doi.org/10.14278/rodare.1242"
}