September 16, 2021 Dataset Open Access

Wulf, Toshiki

Dublin Core Export

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  <dc:creator>Wulf, Toshiki</dc:creator>
  <dc:date>2021-09-16</dc:date>
  <dc:description>Sample ORCA 4.2.1 input files (TXT);
atomic coordinates and NEB paths (XYZ);
vibration files (7-column XYZ)

for publication

T. Wulf, J. Warneke, T. Heine: B₁₂X₁₁(H₂)⁻: exploring the limits of isotopologue selectivity of hydrogen adsorption. RSC Advances, 11:46 (2021), 28466–28475, doi:10.1039/d1ra06322g</dc:description>
  <dc:identifier>https://rodare.hzdr.de/record/1208</dc:identifier>
  <dc:identifier>10.14278/rodare.1208</dc:identifier>
  <dc:identifier>oai:rodare.hzdr.de:1208</dc:identifier>
  <dc:language>eng</dc:language>
  <dc:relation>doi:10.1039/d1ra06322g</dc:relation>
  <dc:relation>doi:10.1039/D1RA06322G</dc:relation>
  <dc:relation>url:https://www.hzdr.de/publications/Publ-33197</dc:relation>
  <dc:relation>url:https://www.hzdr.de/publications/Publ-33253</dc:relation>
  <dc:relation>url:https://www.hzdr.de/publications/Publ-33092</dc:relation>
  <dc:relation>doi:10.14278/rodare.1207</dc:relation>
  <dc:relation>url:https://rodare.hzdr.de/communities/rodare</dc:relation>
  <dc:rights>info:eu-repo/semantics/openAccess</dc:rights>
  <dc:rights>https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights>
  <dc:subject>hydrogen adsorption,closo-dodecaborates,hydrogen isotopes,boron clusters</dc:subject>
  <dc:title>Data publication: B₁₂X₁₁(H₂)⁻: Exploring the limits of isotopologue selectivity of hydrogen adsorption</dc:title>
  <dc:type>info:eu-repo/semantics/other</dc:type>
  <dc:type>dataset</dc:type>
</oai_dc:dc>