Data · dataset · 2021
Data publication: Strong Binding of Noble Gases to [B₁₂X₁₁]⁻: a theoretical study
Listed in RODARE
This dataset contains output files of DFT and DLPNO calculations of the investigated species.
Description
At the DFT level of theory full geometry optimizations and frequency analysis where done. At DLPNO level of theory single point calculations were done.
Links
Where it is published
- RODARE record rodare.hzdr.de/record/1242 ↗
landing page · from rodare hzdr de
- DOI doi.org/10.14278/rodare.1242 ↗
DOI / persistent id · from rodare hzdr de
Catalogue records · 1
- InvenioRDM API rodare.hzdr.de/api/records/1242 ↗
metadata API · from rodare hzdr de
Topics
- From keywords
- Chemistry
- Inferred from text
- Density functional theory 65% · Theoretical and computational chemistry 74%
Provenance · 1 source records, 9 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| RODARE | 1242 | 14 d ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| access_level | source · rodare hzdr de | connector:rodare_hzdr_de@1.0.0 | |
| concepts[field].anzsrc:group:3407 | enrichment · rodare hzdr de | taxonomy-embedding@1.1.0 | title+keywords+description (74%) |
| concepts[field].local:field:chemistry | mapping · rodare hzdr de | connector:rodare_hzdr_de@1.0.0 | |
| concepts[method].local:method:dft | enrichment · rodare hzdr de | keyword-concept-rules@1.0.0 | title+description (65%) |
| description | source · rodare hzdr de | connector:rodare_hzdr_de@1.0.0 | /metadata/description |
| license | source · rodare hzdr de | connector:rodare_hzdr_de@1.0.0 | |
| publication_date | source · rodare hzdr de | connector:rodare_hzdr_de@1.0.0 | |
| title | source · rodare hzdr de | connector:rodare_hzdr_de@1.0.0 | /metadata/title |
| updated_date | source · rodare hzdr de | connector:rodare_hzdr_de@1.0.0 |