Supporting Information for: Thermodynamic Saturation and Steric Limits in Li⁺(EC)n Solvation (n = 1–5)

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.