Gibbs free energies of activation (ΔG^‡) for the formation of transition states (TSs) of compound 5d with various free radicals corresponding to RAF 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 C1	68.15	74.93	75.89	102.16	104.87	107.80	115.53	119.58	122.07
TS C2	70.23	72.73	74.54	101.96	100.35	107.29	115.26	114.57	119.53
TS C4	72.23	71.69	75.85	102.99	100.31	107.88	117.04	116.04	121.04
TS C6	83.64	92.37	91.53	101.62	109.66	109.84	107.90	118.34	116.40
TS C9	73.18	78.53	80.13	107.77	107.56	112.57	121.37	121.36	126.40
TS C13	52.87	60.20	59.55	73.13	82.25	80.70	80.72	91.13	88.93
TS C14	82.30	83.24	87.81	113.28	114.10	117.98	125.51	127.23	130.16
TS C15	70.08	70.10	76.12	102.25	101.91	107.36	112.21	113.95	117.81
TS C16	70.29	72.34	82.25	107.55	101.44	108.84	117.23	115.83	121.77
TS C17	47.72	61.16	57.31	83.81	91.66	91.33	95.10	104.29	102.26
TS C19	65.02	70.42	71.00	94.11	97.89	98.95	106.31	112.12	112.56