Table 1.

	E+ZPE (Hartree)	E+ΔG (Hartree)	aΔE (kcal/mol)	bΔΔG (kcal/mol)	Distances (Å) (C…..S)
Reactants (SD+CYS)	–1875.84072	–1875.91625	0.00	0.00
TS1	-1875.82947	-1875.88075	7.06	22.28	2.038
INT	-1875.82780	-1875.87993	8.10	22.79	1.978
product	-1876.29516	-1876.34765	-190.01	-190.23	1.872

^a: ΔE = [E+ZPE(SD-CYS) – E+ZPE(SD) – E+ZPE(CYS)].

^b: ΔΔG = [E+ΔG(SD-CYS) – E+ΔG(SD) – E+ΔG(CYS)].