IonSolv-Aq Dataset for: Experimental Compilation and Computation of Hydration Free Energies for Ionic Solutes
DOI10.5281/zenodo.10081239Zenodo10081239MaRDI QIDQ6693430FDOQ6693430
Dataset published at Zenodo repository.
Jonathan W. Zheng, William H. Green
Publication date: 8 November 2023
Copyright license: Creative Commons Attribution 4.0 International
This repository includes datasets and supplementary materials for the manuscript "Experimental Compilation and Computation of Hydration Free Energies for Ionic Solutes" by JonathanW. 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.
This page was built for dataset: IonSolv-Aq Dataset for: Experimental Compilation and Computation of Hydration Free Energies for Ionic Solutes
