Structure · dataset · 2023
Research data for Super-Reduced Bi23− Radical paper
Listed in University of Manchester figshare
<p>This is the computational research data for the paper.
Description
It contains density-functional theory calculations for the Gd compounds which predict the magnetic coupling within those molecules. The dataset also contains complete active space self-consistent field type calculations for the Y, Tb and Dy molecules, which allow us to explain the experimental UV-visible spectra, and magnetic data.</p>
Links
Where it is published
- DOI doi.org/10.48420/21960062.v1 ↗
DOI / persistent id · from figshare manchester ac uk
Catalogue records · 1
- OAI-PMH record api.figshare.com/v2/oai?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai%3Af… ↗
metadata API · from figshare manchester ac uk
Topics
- From keywords
- Chemistry · Earth & Environmental Science · F-block chemistry · Organometallic chemistry
- Inferred from text
- Density functional theory 65%
Provenance · 1 source records, 10 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| University of Manchester figshare | oai:figshare.com:article/21960062 | 15 h ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| access_level | source · figshare manchester ac uk | connector:figshare_manchester_ac_uk@1.0.0 | |
| concepts[field].anzsrc:field:340203 | mapping · figshare manchester ac uk | vocabulary-mapper@1.0.0 | keywords['F-block chemistry'] |
| concepts[field].anzsrc:field:340209 | mapping · figshare manchester ac uk | vocabulary-mapper@1.0.0 | keywords['Organometallic chemistry'] |
| concepts[field].local:field:chemistry | mapping · figshare manchester ac uk | connector:figshare_manchester_ac_uk@1.0.0 | |
| concepts[field].local:field:earth-environmental | mapping · figshare manchester ac uk | connector:figshare_manchester_ac_uk@1.0.0 | |
| concepts[method].local:method:dft | enrichment · figshare manchester ac uk | keyword-concept-rules@1.0.0 | title+description (65%) |
| description | source · figshare manchester ac uk | connector:figshare_manchester_ac_uk@1.0.0 | /metadata/dc/description |
| license | source · figshare manchester ac uk | connector:figshare_manchester_ac_uk@1.0.0 | /metadata/dc/rights |
| publication_date | source · figshare manchester ac uk | connector:figshare_manchester_ac_uk@1.0.0 | |
| title | source · figshare manchester ac uk | connector:figshare_manchester_ac_uk@1.0.0 | /metadata/dc/title |