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

This dataset contains the complete Supporting Information and computational files supporting studies of lithium-ion solvation in carbonate electrolytes, including Li⁺(EC)n (n = 1–5) cluster formation and Li⁺(EC)4-n(DMC)n (n = 1–4) ligand substitution thermodynamics. The data include optimized geometries, electronic energies, thermal corrections, Gibbs free energies, and Natural Bond Orbital (NBO) analyses. All calculations were performed using Gaussian 16 at the M06-2X/def2-SVP and M06-2X/def2-TZVPP levels with SMD solvation. A summary table of thermodynamic quantities is provided to facilitate direct comparison with values reported in the associated manuscripts. Cartesian coordinates for all stationary points are included to ensure full reproducibility. These data support mechanistic analysis of ligand competition, coordination constraints, and microsolvation effects in lithium-ion carbonate systems.