2026-10-15T02:38:54Z https://data.mendeley.com/oai

oai:data.mendeley.com/ppwydf8g8j.1 2026-07-27T10:32:06Z

Liu, Jia-Yuan 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)" Mendeley Data 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. 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. Theoretical Chemistry Computational Chemistry Ma, Hai-Di Li, Ying Dataset doi:10.17632/ppwydf8g8j.1 oai:data.mendeley.com/ppwydf8g8j.1 Creative Commons Attribution 4.0 International http://creativecommons.org/licenses/by/4.0 https://data.mendeley.com/datasets/ppwydf8g8j 2026-07-27T10:32:06Z