Table 1.

Free energies (in kcal/mol) and collective variables (in Å) of the stationary states on the MFEP obtained for the GAC mechanism.

State	α	ΔG	Pγ-O3β	Pγ-OW	HN-Nε,H662	HN-O2γ	HW-OW	HW-Nε,H662
RC	0.00	0.0	1.67	3.92	1.00	2.07	0.97	3.52
TS1	0.15	9.6	1.68	2.79	1.00	2.10	0.97	3.09
IM1	0.23	2.9	1.73	2.15	1.01	1.89	0.97	3.01
TS2	0.31	14.0	1.69	2.00	1.27	1.31	0.97	2.91
IM2	0.43	2.9	1.68	1.95	2.19	0.96	0.97	2.75
TS3	0.68	12.0	1.80	1.74	3.43	0.95	1.26	1.31
IM3	0.77	−6.0	1.93	1.67	3.45	0.95	1.98	1.01
TS4	0.89	5.5	2.89	1.62	3.65	0.96	2.20	1.00
PC	1.00	−1.7	3.80	1.60	3.45	0.95	2.22	1.00