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Table 3 Comparisons of mean absolute deviation (MAD), maximum absolute deviation (XAD), mean relative absolute deviation (MRAD), and maximum relative absolute deviation (XRAD) between the experimental solvation free energies of the molecules in the test set and those calculated with various solvation models

From: New solvation free energy function comprising intermolecular solvation and intramolecular self-solvation terms

Solvation model MAD XAD MRAD XRAD
(kcal/mol) (kcal/mol) (%) (%)
23 atom types without self-solvation term 1.72 4.88 32.40 303.25
37 atom types without self-solvation term 1.32 4.06 31.85 171.83
23 atom types with self-solvation term 1.43 3.80 28.19 221.76
37 atom types with self-solvation term 1.17 2.09 20.64 90.73