Data · dataset · 2024
Co-crystal structure of HCN:ethane
Listed in Researchdata.se
Selected crystal structures of co-crystals between HCN and ethane are provided in .cif format (readable e.g., by VESTA).
Description
Structures were predicted at the vdW-DF2 level of theory using CALYPSO v6 combined with the Vienna Ab initio Software Package (VASP) version 5.4.4 (details provided in doi:10.26434/chemrxiv-2024-t8l8v) Data for PBE-D3(BJ)/DZVP molecular dynamics simulation of 1:4 intercalated co-crystal structure (readable e.g., by VMD).
Simulation made using CP2K, v2024.1 span 20ps. Movie of molecular dynamics simulation of 1:4 intercalated co-crystal structure at 90 K (mp4 file)
Links
Where it is published
- DOI doi.org/10.71870/5xrf-na15 ↗
DOI / persistent id · from researchdata se
Catalogue records · 1
- OAI-PMH record api.researchdata.se/oai-pmh?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai%3A… ↗
metadata API · from researchdata se
Topics
- Inferred from text
- Simulation 75%
Provenance · 1 source records, 8 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| Researchdata.se | oai:researchdata.se:2024-529/1 | 5 d ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| access_level | source · researchdata se | connector:researchdata_se@1.0.0 | |
| concepts[field].local:field:chemistry | mapping · researchdata se | connector:researchdata_se@1.0.0 | |
| concepts[field].local:field:earth-environmental | mapping · researchdata se | connector:researchdata_se@1.0.0 | |
| concepts[method].local:method:simulation | enrichment · researchdata se | keyword-concept-rules@1.0.0 | title+description (75%) |
| description | source · researchdata se | connector:researchdata_se@1.0.0 | /metadata/dc/description |
| license | source · researchdata se | connector:researchdata_se@1.0.0 | /metadata/dc/rights |
| publication_date | source · researchdata se | connector:researchdata_se@1.0.0 | |
| title | source · researchdata se | connector:researchdata_se@1.0.0 | /metadata/dc/title |