Data · dataset · 2026
Improving the CASTEP calculation of 13C solid-state NMR chemical shifts of fluorinated small molecules
Listed in RADAR and RADAR4Memory — shown once because both records carry DOI 10.58160/gy6hnch2e7amdwnb
This data package contains folders of all GIPAW (CASTEP) calculations - geometry optimization as well as NMR parameter calculations - done for the two molecules efavirenz and ezetimibe, which are the basis for the corresponding manuscript.
Description
The parameters were systematically varied to ensure the best overlap between experiment and calculation.
Links
Where it is published
- DOI doi.org/10.58160/gy6hnch2e7amdwnb ↗
DOI / persistent id · from radar service eu de
Catalogue records · 1
- OAI-PMH record radar-service.eu/oai/OAIHandler?verb=GetRecord&metadataPrefix=oai_dc&identifier… ↗
metadata API · from radar service eu de
Topics
- From keywords
- Chemistry · Chemistry · Earth & Environmental Science · Earth & Environmental Science
- Inferred from text
- Medicinal and biomolecular chemistry 73%
Provenance · 2 source records, 10 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| RADAR | 10.58160/gy6hnch2e7amdwnb | 13 d ago | JSON v1 |
| RADAR4Memory | 10.58160/gy6hnch2e7amdwnb | 13 d ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| access_level | source · radar service eu de | connector:radar_service_eu_de@1.0.0 | |
| concepts[field].anzsrc:group:3404 | enrichment · radar service eu de | taxonomy-embedding@1.1.0 | title+keywords+description (73%) |
| concepts[field].local:field:chemistry | mapping · radar4memory radar service eu | connector:radar4memory_radar_service_eu@1.0.0 | |
| concepts[field].local:field:chemistry | mapping · radar service eu de | connector:radar_service_eu_de@1.0.0 | |
| concepts[field].local:field:earth-environmental | mapping · radar service eu de | connector:radar_service_eu_de@1.0.0 | |
| concepts[field].local:field:earth-environmental | mapping · radar4memory radar service eu | connector:radar4memory_radar_service_eu@1.0.0 | |
| description | source · radar service eu de | connector:radar_service_eu_de@1.0.0 | /metadata/dc/description |
| license | source · radar service eu de | connector:radar_service_eu_de@1.0.0 | /metadata/dc/rights |
| publication_date | source · radar service eu de | connector:radar_service_eu_de@1.0.0 | |
| title | source · radar service eu de | connector:radar_service_eu_de@1.0.0 | /metadata/dc/title |