Gibbs free energies of activation (ΔG^‡) for the formation of transition states (TSs) of compound 5d with various free radicals corresponding to HAT mechanism, at 25 °C, in kJ mol⁻¹.

TSs	ΔG‡((U)M06-2X/6-311++G**//(U)B3LYP/6-311++G**)
	˙OCH3			˙OOH			˙OOCH3
	Gas phase	Water	Benzene	Gas phase	Water	Benzene	Gas phase	Water	Benzene
TS H10	67.64	69.23	77.44	90.83	81.24	90.59	95.07	86.47	97.32
TS H24	33.15	89.83	—	64.81	77.91	74.32	74.46	82.93	84.91
TS H22	—	18.08	—	75.71	81.95	86.09	80.93	81.31	90.32
TS H23	—	18.30	—	68.97	83.31	74.56	71.73	83.13	67.47
TS H25	71.01	83.94	79.93	115.15	125.92	122.74	119.82	132.74	128.83