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. 2023 May 11;19(11):3251–3275. doi: 10.1021/acs.jctc.3c00039

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© 2023 The Authors. Published by American Chemical Society

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Benchmarks against small molecule solvation and transfer free energies. Benchmarks for Parsley 1.3.0, Sage 2.0.0, and GAFF 2.11/AM1-BCC against solvation free energies (aqueous, left column, and nonaqueous, middle column) and transfer free energies (right column) are shown. Top panels show RMSE against experimental free energies, with bootstrapped 95% confidence intervals. Bottom panels show mean signed error against experiment, which is less sensitive to individual outliers, with bootstrapped 95% confidence intervals.