Table 1.

Comparison of the Average Properties of YADH Trajectory Ensembles with and without CMD

method	free-energy barrier (kcal/mol)	D–A distancea (Å)
Classical	0.97	2.78 ± 0.06
CMDb	0.28	2.72 ± 0.09
CMD3c	0.32	2.69 ± 0.27
CMD-Dd	1.05	2.70 ± 0.04

^aAverage minimum in the D–A distance in the neighborhood of the reaction.

^bCMD applied to the transferring hydride.

^cCMD applied to the transferring hydride and the secondary hydrogen, which rehybridize during the reaction.

^dCMD applied to the transferring deuteride, which replaced the hydride as the transferring particle.