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Data publication: Strong Binding of Noble Gases to [B₁₂X₁₁]⁻: a theoretical study

Wöhner, K.; Wulf, T.; Vankova, N.; Heine, T.

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.

Keywords: Boron; Anions; Complexation; Cluster chemistry; Group 17 compounds

  • Reseach data in the HZDR data repository RODARE
    Publication date: 2021-11-04
    DOI: 10.14278/rodare.1241
    License: CC-BY-4.0


Publ.-Id: 33348