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1 PublicationData publication: Strong Binding of Noble Gases to [B₁₂X₁₁]⁻: a theoretical study
Wöhner, K.; Wulf, T.; Vankova, N.; Heine, T.
Abstract
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
Related publications
- DOI: 10.1021/acs.jpca.1c01909 references this (Id 33348) publication
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Strong Binding of Noble Gases to [B₁₂X₁₁]⁻: a theoretical study
ROBIS: 32852 has used this (Id 33348) publication of HZDR-primary research data
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Reseach data in the HZDR data repository RODARE
Publication date: 2021-11-04 Open access
DOI: 10.14278/rodare.1241
Versions: 10.14278/rodare.1242
License: CC-BY-4.0
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Permalink: https://www.hzdr.de/publications/Publ-33348
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