Table 3. ASA (kcal mol^–1) for Cys^– and Sec^– and for MeHgCys and MeHgSec^a.

		ΔE	ΔEstrain	ΔEint
Cys–	RC	–19.86	3.25	–23.11
	TS	–13.01	9.52	–22.53
Sec–	RC	–18.70	2.74	–21.44
	TS	–13.51	8.45	–21.96
MeHgCys	RC	–8.61	0.29	–8.90
	TS	12.79	42.84	–30.05
MeHgSec	RC	–8.44	0.31	–8.75
	TS	9.76	42.63	–32.87

^aLevel of theory: ZORA–BLYP-D3(BJ)/TZ2P.