Table 1.

Summary of performance metrics for calculated solvation free energies with the AMOEBA polarizable force field and the GAFF fixed‐point‐charge force field in all four solvents.

	Solvent
Metrics	Toluene	Chloroform	Acetonitrile	DMSO
AMOEBA force field
MUE (kcal mol−1)	0.67 ≤ 0.92 ≤1.30	1.23 ≤ 1.68 ≤ 2.09	0.48 ≤ 0.73 ≤ 0.88	0.74 ≤ 1.12 ≤ 1.46
MSE (kcal mol−1)	0.37 ≤ 0.73 ≤ 1.14	0.12 ≤ 0.90 ≤ 1.57	0.10 ≤ 0.65 ≤ 0.88	0.20 ≤ 0.99 ≤ 1.4
R	0.74 ≤ 0.86 ≤ 0.92	0.18 ≤ 0.51 ≤ 0.79	−1.00 ≤ 0.89 ≤ 0.99	−0.63 ≤ 0.91 ≤ 1.00
R 2	0.53 ≤ 0.74 ≤ 0.85	0.03 ≤ 0.26 ≤ 0.62	0.15 ≤ 0.79 ≤ 0.97	0.17 ≤ 0.84 ≤ 1.00
Kendall τ	0.53 ≤ 0.74 ≤ 0.88	−0.12 ≤ 0.23 ≤ 0.51	0.33 ≤ 0.73 ≤ 1.00	−0.09 ≤ 0.73 ≤ 1.00
GAFF Force Field
MUE (kcal mol−1)	0.32 ≤ 0.48 ≤ 0.68	0.68 ≤ 0.92 ≤ 1.23	0.21 ≤ 0.43 ≤ 0.67	0.27 ≤ 0.61 ≤ 0.98
MSE (kcal mol−1)	−0.14 ≤ 0.10 ≤ 0.40	0.18 ≤ 0.56 ≤ 1.01	−0.44 ≤ 0.03 ≤ 0.41	−0.68 ≤ 0.16 ≤ 0.58
R	0.89 ≤ 0.95 ≤ 0.98	0.78 ≤ 0.91 ≤ 0.96	−1.00 ≤ 0.73 ≤ 0.93	−0.05 ≤ 0.82 ≤ 0.99
R 2	0.80 ≤ 0.90 ≤ 0.95	0.60 ≤ 0.83 ≤ 0.92	0.00 ≤ 0.53 ≤ 0.85	0.00 ≤ 0.68 ≤ 0.97
Kendall τ	0.72 ≤ 0.87 ≤ 0.96	0.59 ≤ 0.77 ≤ 0.88	−0.09 ≤ 0.73 ≤ 1.00	−0.23 ≤ 0.47 ≤ 1.00

Upper and lower bounds estimated as 95% confidence intervals in the mean using bootstrapping for 1000 iterations with replacement.