Data · dataset · 2026
Research data for the manuscript "Design of Low-Electron-Affinity Cations by Utilizing Superalkali motif as Ligands: A DFT Study of Hyperalkali Species X(Li3O)n+ (n = 2 for X = CN, BO2, SCN, N5; n =3 for CO3)"
Listed in Teesside University Research Data Repository
This dataset contains B3LYP/6-311+G(3df) optimized geometries and frequencies for X(Li3O)n+ (n = 2 for X = CN, BO2, SCN, N5; n =3 for CO3), along with MP2/6-311+G(3df) single-point energies, OVGF vertical electron affinities, and NPA charges.
Description
Also included are OVGF results for Li3O+, B3LYP/6-311+G(3df) optimized geometries and frequencies for X(Li3O) (X = CN, BO2, SCN, N5), CO3(Li3O)2, and Li2O. The MP2/B3LYP data for the lowest‑energy isomers of X(Li3O)n+ and the MP2 data for their corresponding neutral X(Li3O)n counterparts are also provided.
All data are provided in plain text.
Links
Where it is published
- DOI doi.org/10.17632/ppwydf8g8j.1 ↗
DOI / persistent id · from researchdata tees ac uk
Catalogue records · 1
- OAI-PMH record data.mendeley.com/oai?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai%3Adata… ↗
metadata API · from researchdata tees ac uk
Topics
- From keywords
- Chemistry · Earth & Environmental Science · Engineering · Humanities · Life Sciences · Social Science · Theoretical and computational chemistry
- Inferred from text
- Density functional theory 65% · Text 75%
Provenance · 1 source records, 14 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| Teesside University Research Data Repository | oai:data.mendeley.com/ppwydf8g8j.1 | 12 d ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| access_level | source · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | |
| concepts[field].anzsrc:group:3407 | mapping · researchdata tees ac uk | vocabulary-mapper@1.0.0 | keywords['Theoretical Chemistry'] |
| concepts[field].local:field:chemistry | mapping · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | |
| concepts[field].local:field:earth-environmental | mapping · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | |
| concepts[field].local:field:engineering | mapping · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | |
| concepts[field].local:field:humanities | mapping · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | |
| concepts[field].local:field:life-sciences | mapping · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | |
| concepts[field].local:field:social-science | mapping · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | |
| concepts[method].local:method:dft | enrichment · researchdata tees ac uk | keyword-concept-rules@1.0.0 | title+description (65%) |
| concepts[modality].local:modality:text | enrichment · researchdata tees ac uk | keyword-concept-rules@1.0.0 | title+description (75%) |
| description | source · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | /metadata/dc/description |
| license | source · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | /metadata/dc/rights |
| publication_date | source · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | |
| title | source · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | /metadata/dc/title |