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

DOI

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.

Identifier
DOI https://doi.org/10.14278/rodare.1242
Related Identifier https://www.hzdr.de/publications/Publ-32852
Related Identifier https://www.hzdr.de/publications/Publ-33348
Related Identifier https://doi.org/10.14278/rodare.1241
Related Identifier https://rodare.hzdr.de/communities/rodare
Metadata Access https://rodare.hzdr.de/oai2d?verb=GetRecord&metadataPrefix=oai_datacite&identifier=oai:rodare.hzdr.de:1242
Provenance
Creator Wöhner, Kevin ORCID logo; Wulf, Toshiki ORCID logo; Vankova, Nina ORCID logo; Heine, Thomas ORCID logo
Publisher Rodare
Publication Year 2021
Rights Creative Commons Attribution 4.0 International; Open Access; https://creativecommons.org/licenses/by/4.0/legalcode; info:eu-repo/semantics/openAccess
OpenAccess true
Contact https://rodare.hzdr.de/support
Representation
Resource Type Dataset
Discipline Chemistry; Natural Sciences