Table 5.

Comparison of AMOEBA solvation free energies vs reported values from SAMPLE2009

Molecule	AMOEBA	SAMPL2009	Molecule	AMOEBA	SAMPL2009
Cyanuric acid	−20.59	−18.06	Ibuprofen	−6.00	−7.00
Glycerol	−14.59	−13.43	6-Chlorouracil	−14.78	−15.83
Methyl Paraben	−13.80	−9.51	Uracil	−15.30	−16.59
Butyl Paraben	−12.16	−8.72	5-trifluoromethyluracil	−13.97	−15.46
Ethyl Paraben	−12.33	−9.20	d-Glucose	−23.69	−25.47
Naproxen	−13.17	−10.21	Hexachlorobenzene	−0.51	−2.33
Propyl Paraben	−11.66	−9.37	Diflunisal	−7.47	−9.40
Octafluorocyclobutane	2.17	3.43	Hexachloroethane	0.72	−1.41
Phthalimide	−10.84	−9.61	Acetylsalicylic Acid	−7.62	−9.94
Caffeine	−12.96	−12.64	Trimethylphosphate	−6.30	−8.70
d-Xylose	−20.60	−20.52	5-Chlorouracil	−15.08	−17.74
Ketoprofen	−10.67	−10.78	5-Fluorouracil	−14.05	−16.92
Trimethylorthotrifluoroacetate	−0.68	−0.80	5-Bromouracil	−14.49	−18.17
Flurbiprofen	−8.00	−8.42	4-Nitroaniline	−5.34	−9.45
Sulfolane	−7.99	−8.61	5-Iodouracil	−14.44	−18.72

The statistical uncertainty in the BAR free energy calculation is reported. All units are kcal/mol.