Table 1. Free Energy Changes for Closed Thermodynamic Cycles.

	hysteresis (kcal/mol)
thermodynamic cycle	1.14*CM1A	OPLS-AA
CH3OH → CH4 → CH3CH3 → CH3OH	–0.18 ± 0.06	–0.17 ± 0.07
CH3OH → CH4 → CH3NH2 → CH3OH	0.24 ± 0.07	–0.07 ± 0.07
CH3OH → CH4 → CH3CH3 → CH3SH → CH3OH	–0.10 ± 0.06	–0.17 ± 0.06
CH3CH3 → CH3OH → CH3OCH3 → CH3CH2CH3 → CH3CH3	0.16 ± 0.09	0.05 ± 0.09
CH3COCH3 → CH3COOH → CH3CONH2 → CH3COCH3	0.08 ± 0.09	–0.22 ± 0.08
CH3CONH2 → CH3COOH → CH3COOCH3 → (Z)–CH3CONHCH3 → CH3CONH2	0.08 ± 0.14	0.08 ± 0.11
CH3COCH3 → CH3CH2CH3 → CH3CH=CH2 → CH3CHO → CH3COCH3	0.23 ± 0.10	0.05 ± 0.10
PhCl → PhH → PhF → PhCl	–0.11 ± 0.03	0.10 ± 0.04
PhOH → PhH → PhCH3 → PhNH2 → PhOH	0.06 ± 0.08	0.08 ± 0.08
PhSH → PhOH → PhOCH3 → PhSCH3 → PhSH	–0.16 ± 0.09	–0.12 ± 0.10
mean signed error	0.03	–0.04
mean unsigned error	0.14	0.11