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, X = CN, BO2, SCN, N5; n =3 for CO3)"

Description

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 in Supplementary Data. All data are provided in plain text.

Institutions

• Hebei North University

  Hebei, Zhangjiakou
• Jilin University

  Jilin, Changchun

Categories

Funders

• The Fundamental Research Funds for the Universities of Hebei Province

  Grant ID: JYT2024008

Licence