IonSolv-Aq Dataset for: Experimental Compilation and Computation of Hydration Free Energies for Ionic Solutes

This repository includes datasets and supplementary materials for the manuscript "Experimental Compilation and Computation of Hydration Free Energies for Ionic Solutes" by Jonathan W. Zheng and William H. Green. Citations should refer directly to the manuscript: Zheng, J. W., & Green, W. H. (2023). Experimental Compilation and Computation of Hydration Free Energies for Ionic Solutes. The Journal of Physical Chemistry A, 127(48), 10268-10281. This compilation includes experimental and computed solvation free energies for the compounds in the IonSolv-Aq dataset, as well as .xyz files for all conformers used in the corresponding work. The lower-quality set of data described in the manuscript is also available in the "extra-anion-data.zip" archive file.