Table 5. Comparison of prediction and experiment for enantioselective reactions for catalysts 1–4.

Catalyst	Calculated ΔΔG≠*	Experimental ΔΔG≠	ΔΔΔG≠ (Calc-Exp)
1	2.8	1.7	1.1
2	-0.1†	0.1	-0.2
3	1.8	0.7	1.1
4	4.1	1.1	3.0
	Mean absolute average error = 1.4 kcal/mol

^*Energies are in kcal/mol and represent values derived from calculated Boltzmann distributions.

^†Negative value means a theoretical preference for the minor isomer found experimentally.