Table 1. Comparison between the ee%_calc and ee%_exp Enantioselectivities for the Benchmark^a Dataset^15,47−65.

^aThe ee% was calculated from the 5 × 20 ps setup using eq 1. The ee%_calc of most compounds closely matches the ee%_exp compounds with deviations indicating an error in energy calculations larger than 2 kcal/mol shaded in gray. The formulas to calculate deviations are provided in the Supporting Information.

^bNo: query compound number (Figure 1) with literature reference in superscript.

^cdev: ΔΔG^‡ deviation (kcal/mol) between calculated and experimental values.

^dPositive ee% values mean preference for the (S)-enantiomer.

^ePreferred enantiomer with a similar stereoconfiguration to (S)-01 but a different R/S notation because of the shift in CIP.