Table 1.

The computed solvation free energies from λ-meta dynamics and λ dynamics with umbrella sampling (i.e., λ-US) for five compounds.

Molecule		ΔAele	ΔAvdw	ΔAsolv	ΔAexpa
Methanol	λ-meta	−6.79 ±0.17	1.87 ±0.36	−4.92 ±0.46
	λ-US	−6.50±0.06	2.46±0.10	−4.04±0.08	−5.11
Methane	λ-meta	−0.23 ±0.08	1.77 ±0.30	1.53±0.32
	λ -US	−0.28±0.06	2.21±0.10	1.93±0.06	2.0
Methylamine	λ-meta	−6.58 ±0.22	1.76 ±0.19	−4.82 ±0.28
	λ -US	−6.17±0.10	2.05±0.16	−4.12±0.19	−4.56
Acetamide	λ-meta	−10.14 ±0.30	2.10 ±0.49	−8.04 ±0.70
	λ -US	−9.90±0.05	2.34±0.10	−7.56±0.14	−9.71
Acetic acid	λ-meta	−6.72 ±0.23	2.11 ±0.31	−4.76 ±0.33
	λ -US	−6.46±0.06	2.56±0.17	−3.90±0.14	−6.7

^aExperimental values from Ref. 31