Table 3.

Calculated and observed selectivities obtained using the EVB activation barriers and the PDLD/S binding free energies. ^[a]

system	$\mathrm{\Delta }\mathrm{\Delta }{G}_{\mathit{EVB},\mathit{calc}}^{RS\to TS}$ (R → S)	$\mathrm{\Delta }\mathrm{\Delta }{G}_{\mathit{bind},\mathit{calc}}^{\mathit{PDLD}/S}$ (R → S)	ΔΔG bind,exp (R → S)	$\mathrm{\Delta }\mathrm{\Delta }{G}_{\mathit{bind},\mathit{calc}}^{TS}$ (R → S)	$\mathrm{\Delta }\mathrm{\Delta }{G}_{\mathit{bind},\mathit{exp}}^{TS}$ (R → S)	Ecalc.	Eexp.
wt	−0.30	0.19	0.05	−0.49	−0.83	2 (S)	4 (S)
mutant 3	1.10	−0.57	−0.57	1.67	1.80	17 (R)	20 (R)
mutant 4	−1.00	0.36	0.56	−1.36	−2.00	10 (S)	28 (S)
mutant 9	1.50	−0.14	no exp.	1.64	1.70	14 (R)	17 (R)

^[a] Energies in kcal/mol.