Code and Data for the Publication: "Solvation free energies of anions: from new reference data to predictive models"

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 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., Müller, 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).本数据集汇编涵盖8种溶剂下的8241个实验pKa值、5536个气相酸度计算值、6090个阴离子溶剂化能，以及6088个采用COSMO-RS方法计算得到的中性化合物溶剂化能。 所有引用需参照以下手稿： Nevolianis, T.、Zheng, J.W.、Müller, S.、Baumann, M.、Tshepelevitsh, S.、Kaljurand, I.、Leito, I.、Smirnova, I.、Green, W.H.、Leonhard, K. 所著《阴离子溶剂化自由能：从新型参考数据到预测模型》，2025年投稿。 在该手稿正式出版前，亦可引用其ChemRxiv预印本： Nevolianis, T.、Zheng, J.W.、Müller, S.、Baumann, M.、Tshepelevitsh, S.、Kaljurand, I.、Leito, I.、Smirnova, I.、Green, W.H.、Leonhard, K. 所著《阴离子溶剂化自由能：从新型参考数据到预测模型》，ChemRxiv, 2025, doi:10.26434/chemrxiv-2025-8bj2t-v2。 注意：若需通过Chemprop Python API加载溶剂化能与pKa预测模型，需将MPNN实例化为MulticomponentMPNNs，随后建议遵循官方文档（https://chemprop.readthedocs.io/en/latest/predicting_regression_reaction.html）进行操作。