Supporting Information for: Thermodynamic Saturation and Steric Limits in Li⁺(EC)n Solvation (n = 1–5)
Abstract
This dataset contains the full Supporting Information and computational files associated with the study of Li⁺(EC)n (n = 1–5) cluster formation thermodynamics. Included are optimized geometries, thermal corrections, Gibbs free energies, and stepwise and overall formation free energies computed at the M06-2X/def2-SVP (optimization) and M06-2X/def2-TZVPP (single-point) levels of theory. Solvation effects were treated using SMD with custom dielectric parameters for ethylene carbonate. Cartesian coordinates for all stationary points are provided to ensure reproducibility.
Fields of Study & Subjects
Advancements in Battery Materials
Advanced Chemical Physics Studies
Advanced Battery Materials and Technologies
Publication details
- Journal / source
- Zenodo (CERN European Organization for Nuclear Research)
- Publication date
- 27 February 2026
- Language
- EN
- Document type
- Dataset