Table 2. Overview of MD and rMD simulations.

Initial conditions	Environment	t a (ps)	Reaction b
Unbiased MD
Benzene···SO3···SO3	Gas phase	120	Remains stable
	CCl3F	200	→Benzene···SO3 + SO3 (30 ps)
		200	→Benzene···SO3 + SO3 (140 ps)
	CH3NO2	70	→Benzene···SO3 + SO3 (30 ps) →Benzene + 2 SO3 (70 ps)
		180	→Benzene···SO3 + SO3 (60 ps) →Benzene + 2 SO3 (180 ps)
Restrained MD
Benzene–S2O6	Gas phase	40	→Benzene–S2O6H
		60	→Benzene–S2O6H
	CCl3F	5	→Benzene–S2O6H
		10	→Benzene–S2O6H
	CH3NO2	200	Remains stable
Benzene–SO3···H2SO4	Gas phase	6	→Benzene–SO3H···H2SO4
	CCl3F	170	→Benzene–SO3H···H2SO4
	CH3NO2	90	→Benzene–SO3H···H2SO4

^aTotal simulation time.

^bTime at which the event takes place is given between parentheses.