Free energies of activation, ΔG^≠ (kcal mol⁻¹), calculated at 25 °C and 1 atm for the rate-determining step of vinylogous Henry reactions between 3,5-dialkyl-4-nitroisoxazole and isatin in different solvents.

Solvent		B3LYP/SMD/6-31+G(d,p)	M06-2X/SMD/6-311++G(d,p)//B3LYP/6-31+G(d,p)
Water	0-H2O	22.4	21.2
	1-H2O	22.4	21.0
	3-H2O	22.1	21.2
	6-H2O	22.0	20.6
CH3OH		20.3	19.4
THF		21.7	21.2