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. Author manuscript; available in PMC: 2024 Mar 19.
Published in final edited form as: J Chem Theory Comput. 2023 Dec 27;20(1):396–410. doi: 10.1021/acs.jctc.3c00981

Table 2:

FreeSolv database version 0.52: experimental hydration free energies for small neutral molecules.

Number of molecules in the dataset 642
Average number of heavy (non-H) atoms 8 ± 4.5
Largest molecule number of atoms (non-H) 24
Average hydration free energy, μ ± σ −3.80 ± 3.85 kcal/mol
Hydration free energy range (−25.47, 3.43) kcal/mol
Average experimental uncertainty, μ ± σ 0.57 ± 0.31 kcal/mol
Experimental uncertainty range (0.03, 1.93) kcal/mol
Elements (most to least frequent) H, C, O, Cl, N, F, S, Br, P, I