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)"

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.本数据集涵盖X(Li₃O)ₙ⁺（当X为CN、BO₂、SCN、N₅时n=2；当X为CO₃时n=3）的B3LYP/6-311+G(3df)优化几何构型与频率计算结果，同时附带MP2/6-311+G(3df)单点能、OVGF垂直电子亲和能以及NPA电荷数据。此外还收录了Li₃O⁺的OVGF计算结果，以及X(Li₃O)（X为CN、BO₂、SCN、N₅）、CO₃(Li₃O)₂与Li₂O的B3LYP/6-311+G(3df)优化几何构型与频率数据。本数据集同时提供X(Li₃O)ₙ⁺最低能量异构体的MP2/B3LYP计算数据，以及其对应中性物种X(Li₃O)ₙ的MP2计算结果。所有数据均以纯文本格式提供。