Table 2. Molecular dynamics trajectory results for R-group substitutions. Starting points and paths of trajectories a la Fig. 7 for all systems in this can be found in the ESI.

R-group	Solvent	% [2,3] product	% [3,3] product	Number of trajectories
H	Gas phase	2%	98%	137
	Water	0%	100%	107
t-Butyl	Gas phase	46%	54%	134
	Water	11%	89%	104
CF3	Gas phase	2%	98%	147
	Water	3%	97%	116