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. 2022 Jan 20;13:414. doi: 10.1038/s41467-022-28041-0

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© The Author(s) 2022

Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.

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Fig. 3 — a Predicted vs. experimental free energy of hydration for a diverse set of compounds. The straight line is a line of perfect agreement between experimental and theoretical values, and the gray bar is the range of chemical accuracy. The predicted and experimental free energies of hydration for neutral amino acid analogs are inset. b Predicted vs. experimental free energy of solvation in cyclohexane. The molecules here are a subset of those in a because only those with experimental values for CHEX solvation can be included. c H₂O/CHEX partition coefficient for the same set as b. The free energy predictions are well within chemical accuracy.