Publications Repository - Helmholtz-Zentrum Dresden-Rossendorf
|Total number to be selected: 1 Title record|
Data publication: Strong Binding of Noble Gases to [B₁₂X₁₁]⁻: a theoretical study
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