Code and Data for the Publication: "Solvation free energies of anions: from new reference data to predictive models"
DOI10.5281/zenodo.14866860Zenodo14866860MaRDI QIDQ6693476FDOQ6693476
Dataset published at Zenodo repository.
Irina Smirnova, Kai Leonhard, Jonathan W. Zheng, Ivo Leito, Matthias Baumann, Sofja Tshepelevitsh, Simon Müller, Thomas Nevolianis, Ivari Kaljurand, William H. Green
Publication date: 13 February 2025
Copyright license: Creative Commons Attribution 4.0 International
This compilation includes8241 experimental pKavalues across 8 solvents,5536 computed gas-phase acidities, 6090 solvation energies of anions and6088 solvation energies of neutral compounds computed using COSMO-RS. All citations should refer to the manuscript: Nevolianis, T., Zheng, J.W., Mller, S., Baumann, M., Tshepelevitsh, S., Kaljurand, I., Leito, I., Smirnova, I., Green, W.H., Leonhard, K. Solvation free energies of anions: from new reference data to predictive models. Submitted in 2025. Until the publication is available, citations to the ChemRxiv preprint are also acceptable: Nevolianis, T., Zheng, J.W., Mller, S., Baumann, M., Tshepelevitsh, S., Kaljurand, I., Leito, I., Smirnova, I., Green, W.H., Leonhard, K. Solvation free energies of anions: from new reference data to predictive models. ChemRxiv. 2025; doi:10.26434/chemrxiv-2025-8bj2t-v2 Note: To load the models for solvation pKa using the Chemprop Python API, you will need to instantiate the MPNNs as MulticomponentMPNNs. From there, we advise following the documentation (https://chemprop.readthedocs.io/en/latest/predicting_regression_reaction.html).
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