Table 5. Potential Energy Barriers, ΔE^⧧ [in kcal/mol], from B3LYP-D(BSII)//B3LYP-D(BSI)/CHARMM27 Profiles for Hydroxylation of Diclofenac at the 4′- and 5-Positions^a.

	C4′			C5
profile	2ΔE⧧	4ΔE⧧	profile	2ΔE⧧	4ΔE⧧
4′-1	18.8	19.5	5-1	18.7
4′-2	18.3	17.4	5-2	11.9
4′-3	22.3		5-3	11.8	15.7
4′-4	27.2
4′-5	20.4
AveB	19.0	17.8	AveB	12.1	15.7

^aThe superscript 2 and 4 labels correspond to the doublet and quartet spin states of Cpd I.