Code and Data for the Publication: "Solvation free energies of anions: from new reference data to predictive models"
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This compilation includes 8241 experimental pKa values across 8 solvents, 5536 computed gas-phase acidities, 6090 solvation energies of anions and 6088 solvation energies of neutral compounds computed using COSMO-RS. All citations should refer to the manuscript: Nevolianis, T., Zheng, J.W., Müller, S., Baumann, M., Tshepelevitsh, S., Kaljurand, I., Leito, I., Smirnova, I., Green, W.H., Leonhard, K. Solvation free energies of ainons: from new reference data to predictive models. Submitted in 2025. Until the publication is available, citations to the ChemRxiv preprint are also acceptable.
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Zenodo创建时间：
2025-02-11
