Table 1:

Native model reaction free energies (kcal/mol) of the first transition state ΔA(ξ_TS1), the intermediate ΔA(ξ_int), the rate-limitingtransition state ΔA^‡, and the reaction product ΔA. The uncertainties are standard errors.

Target	Ref.	Sampling	ΔA(ξTS1)	ΔA(ξint)	ΔA‡	ΔA
PBE0	PBE0	100 ps	10.4 ± 0.2	6.4 ± 0.2	19.6 ± 0.2	1.5 ± 0.3
PBE0	ML*	100 ps	10.0 ± 0.2	7.0 ± 0.2	19.9 ± 0.3	1.2 ± 0.3
PBE0	ML*	last 600 ps	11.5 ± 0.2	8.3 ± 0.1	21.1 ± 0.2	3.6 ± 0.1