Data · dataset · 2026
Dataset for the complexation of uranyl with glycolate in aqueous solution: An affinity capillary electrophoresis and DFT study
Listed in ScienceDB
This dataset contains the density functional theory (DFT) files supporting the study of uranyl glycolate complexes.
Description
All calculations were performed using the Gaussian 16 software suite. The data generation process involved full geometry optimizations followed by frequency calculations to verify that optimized structures correspond to true energy minima with no imaginary frequencies.
Additional electronic structure was carried out using natural bond orbital (NBO) analysis and Raman frequency calculations. These analysis files are organized into folders that contain the corresponding Gaussian checkpoint (.chk) and main output (.log/.out) files. Non-covalent interaction (NCI) plots were generated to map non-covalent bonding interactions (.cub and rdg.ps).The dataset is organized into five primary complex directories in the following order. 1.
Read the rest (3 more)
Uranyl glycolate (4MR): Geometry optimization, frequency calculations, NBO, Raman and NCI analysis files for 1:2 complex of the 4-membered ring complex.2. Uranyl glycolate (5MR): Geometry optimization, frequency calculations, NBO, Raman and NCI analysis files for 1:2 complex of the 5-membered ring complex.3. Uranyl glycolate (4,5MR): Geometry optimization, frequency calculations, NBO, Raman and NCI analysis files for the1:2 complex of mixed ring complex.4.
Uranyl glycolate+ (5MR): Geometry optimization, frequency calculations, NBO, Raman and NCI analysis files for 1:1 complex of the 5-membered ring complex.5. Uranyl glycolate+ (4MR): Geometry optimization, frequency calculations, NBO, Raman and NCI analysis files for 1:1 complex of the 4-membered ring complex.All output files can be opened, rendered and analyzed using standard computational chemistry software such as GaussView, Avogadro, VMD and Multiwfn.
This dataset supports the manuscript titled “Complexation of uranyl with glycolate in aqueous solution: An affinity capillary electrophoresis and DFT study”.
Links
Where it is published
- DOI doi.org/10.57760/sciencedb.00zz0 ↗
DOI / persistent id · from scidb cn
Catalogue records · 1
- OAI-PMH record scidb.cn/oai?verb=GetRecord&metadataPrefix=oai_dc&identifier=10.57760%2… ↗
metadata API · from scidb cn
Topics
- From keywords
- Chemistry · Earth & Environmental Science · Engineering · Humanities · Life Sciences · Social Science
- Inferred from text
- Density functional theory 75% · Macromolecular and materials chemistry 75%
Provenance · 1 source records, 13 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| ScienceDB | 10.57760/sciencedb.00zz0 | 9 d ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| access_level | source · scidb cn | connector:scidb_cn@1.0.0 | |
| concepts[field].anzsrc:group:3403 | enrichment · scidb cn | taxonomy-embedding@1.0.0 | title+keywords+description (75%) |
| concepts[field].local:field:chemistry | mapping · scidb cn | connector:scidb_cn@1.0.0 | |
| concepts[field].local:field:earth-environmental | mapping · scidb cn | connector:scidb_cn@1.0.0 | |
| concepts[field].local:field:engineering | mapping · scidb cn | connector:scidb_cn@1.0.0 | |
| concepts[field].local:field:humanities | mapping · scidb cn | connector:scidb_cn@1.0.0 | |
| concepts[field].local:field:life-sciences | mapping · scidb cn | connector:scidb_cn@1.0.0 | |
| concepts[field].local:field:social-science | mapping · scidb cn | connector:scidb_cn@1.0.0 | |
| concepts[method].local:method:dft | enrichment · scidb cn | keyword-concept-rules@1.0.0 | title+description (75%) |
| description | source · scidb cn | connector:scidb_cn@1.0.0 | /metadata/dc/description |
| license | source · scidb cn | connector:scidb_cn@1.0.0 | /metadata/dc/rights |
| publication_date | source · scidb cn | connector:scidb_cn@1.0.0 | |
| title | source · scidb cn | connector:scidb_cn@1.0.0 | /metadata/dc/title |