Table 1. Definition of groups used in the evaluated free-energy profiles accordingly to Figure 2.

LG, leaving group.

Simulation	X	Y	LG
1	S−	O−	Ph
2	S−	OH	Ph
3	SH	O−	Ph
4	S−	O−	CH3
5	O−	O−	Ph
6	O−	OH	Ph
7	OH	O−	Ph
8	OH	OH	Ph