2026-10-11T23:03:24Z https://www.scidb.cn/oai

10.57760/sciencedb.00zz0 2026-09-03T13:29:46Z

2026-09-03 Dataset for the complexation of uranyl with glycolate in aqueous solution: An affinity capillary electrophoresis and DFT study doi:10.57760/sciencedb.00zz0 en This dataset contains the density functional theory (DFT) files supporting the study of uranyl glycolate complexes. 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. 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”. Uranyl (VI) solution chemistry; Glycolic acid; Density Functional Theory Nadeem Zarif BUTT Mingjian HE Meng ZHANG Chunhui LI Jingyang WANG Hajra Saleem Alexander BOYARINTSEV Sergey STEPANOV Caishan JIAO EMBARGO https://creativecommons.org/licenses/by/4.0/ dataset Science Data Bank