Activation barriers and reaction energies for the rebound hydroxylation step.

AspH-WT	Activation barrier			Reaction energy
	B1 (kcal mol−1)	B2 (kcal mol−1)	B3 (kcal mol−1)	B1 (kcal mol−1)	B2 (kcal mol−1)	B3 (kcal mol−1)
Snapshot 1	26.6	30.8	27.8	−41.2	−40.0	−31.4
Snapshot 2	28.2	33.3	30.7	−35.3	−32.4	−24.1
Snapshot 3	24.8	30.2	26.9	−40.5	−36.1	−24.7
Snapshot 4	22.2	28.7	25.8	−35.3	−30.4	−22.3
Snapshot 5	26.3	32.5	28.1	−34.7	−32.2	−21.6