TABLE 4.

OH rebinding energies for the reaction for the three snapshots after a second proton is taken from the environment

For spontaneous reactions, ΔE_r* are the differences between the initial and final geometry of the optimization. (*, without ZPE corrections).

Snapshot	[CuOHOH2]3+, 2H+ 0 e−			[CuOHOH2]2+, 2H+ 1 e−
	1	2	3	1	2	3
ΔE‡* (kJ mol−1)	11.9	35.9	39.7	0	∼ 0	26.7
ΔEr* (kJ mol−1)	−140.7	−210.7	−113.2	−194.9	−257.7	−238.1
ΔE‡ (kJ mol−1)	10.7	21.6	21.9	0	∼0	20.2