Table 3.

Computed relative hydration free energies

Compound pair	Previous study[35] (kcal/mol)	LOMAP (kcal/mol)	Difference (kcal/mol)
1,1,1,2-tetrachloroethane to 2,2-dimethylbutane	–2.62 ± 0.15	–2.42 ± 0.03	0.20 ± 0.15
1,1,1-trichloroethane to 2,2-dimethylpentane	–2.21 ± 0.17	–2.15 ± 0.03	0.06 ± 0.17
1,1,1-trifluoro-2,2,2-trimethoxyethane to 2-chloro-1,1,1-trimethoxyethane	1.31 ± 0.13	1.04 ± 0.04	–0.27 ± 0.13
1,2,3-trichlorobenzene to 2,3-dimethylphenol	4.60 ± 0.11	4.29 ± 0.04	–0.31 ± 0.12
1,2,3,4-tetrachlorobenzene to 2,6-dimethylaniline	4.49 ± 0.27	4.55 ± 0.04	0.06 ± 0.27
1,2,3,5-tetrachlorobenzene to 1,3,5-trichlorobenzene	–0.21 ± 0.24	–0.47 ± 0.03	–0.26 ± 0.24
1,2,4,5-tetrachlorobenzene to 1,2,4-trichlorobenzene	0.12 ± 0.42	0.43 ± 0.03	0.31 ± 0.42
1-chloro-2,2,2-trifluoroethane to 2,2,2-trifluoroethanol	4.42 ± 0.06	4.11 ± 0.04	–0.31 ± 0.07
1-methyl-imidazole to 1-methyl pyrrole	–3.80 ± 0.04	–3.74 ± 0.04	0.06 ± 0.05

Table 4 Shown are relative hydration free energies for selected compound pairs, computed both from absolute hydration free energies reported in a previous study, and from relative free energy calculations set up via LOMAP here.