It is worth noting that the mono-encapsulation case (2 ⇢ 1) does not have an experimental counterpart, due to the tendency of 2 to dimerize within the cage. Nonetheless, this extracase (where crowding is lower than in, e.g., 2 2 ⇢ 1 and 2 • 3 ⇢ 1) provides an additional case useful for comparison. In particular, the limited computed acceleration seen in this case supports the evidence that molecular crowding within the cage cavity is a key player for the reactivity in the host-guest system.