Solvation Free Energies of Anions: From Curated Reference Data to Predictive Models

Comprehensive dataset for predicting physicochemical properties of ionizable solutes including 8,241 experimental pKa values across 8 solvents, 5,536 computed gas-phase acidities from DLPNO-CCSD(T) calculations, 6,090 solvation free energies of anions, and 6,088 solvation free energies of neutral compounds computed using COSMO-RS. Includes trained graph neural network models for rapid property prediction as alternative to quantum mechanical approaches.