Table 3. PD Thermodynamic Cycle Computed by the LRA for the S_N2 Step in the Catalytic Reaction of Haloakene Dehalogenase (B3LYP//6-31g*/MM)^a.

system	ΔΔgEVB→DFT (EVB1)	ΔΔgEVB→DFT (EVB2)	ΔΔgEVB1→EVB2	${\left(\mathrm{\Delta }{\mathrm{\Delta }}_{g_{\text{RS}\to \text{TS}}^{‡}}\right)}_{\text{PD}}$	${\left(\mathrm{\Delta }{\mathrm{\Delta }}_{g_{\text{RS}\to \text{TS}}^{‡}}\right)}_{\text{PMF}}$
water	−42.0	−28.0	8.0	22.0	-
DhlA	−44.0	−33.0	0.0	11.0	8.8b

^aEnergies in kcal/mol. EVB1 corresponds to the RS and EVB2 corresponds to the TS for the S_N2 step of the reaction of haloakene dehalogenase.

^bResults from ref 13.