Table 3. Potential Energy Barriers, ΔE^⧧ [in kcal/mol], from B3LYP-D(BSII)//B3LYP-D(BSI)/CHARMM27 Profiles (and Corresponding Boltzmann-Weighted Average, Ave_B) for Hydroxylation of S-Warfarin at the 6- and 7-Positions^a.

	C6			C7
profile	2ΔE⧧	4ΔE⧧	profile	2ΔE⧧	4ΔE⧧
6-1	22.6	22.6	7-1	19.9	18.9
6-2	24.6	24.0	7-2	17.2	16.2
6-3	23.2	22.5	7-3	16.7	14.4
6-4	22.9	23.2	7-4	23.0	22.1
6-5	27.8	26.3	7-5	20.6	18.4
6-6	23.8	23.4	7-6	16.0	14.6
6-7	23.3	23.4	7-7	16.3	15.2
6-8	21.4	21.8	7-8	15.6	14.6
6-9	22.8	22.6	7-9	14.2	13.6
6-10	24.7	24.4	7-10	16.0	14.6
AveB	22.4	22.7	AveB	15.1	14.3

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