. 2013 May 3;135(21):8001–8015. doi: 10.1021/ja402016p

mol] for Hydroxylation of S-Warfarin at the 6- and 7-Positions^a.

site of oxidation	²E_RC	⁴E_RC	²E_TS	⁴E_TS	²ΔE^⧧	⁴ΔE^⧧
6	–12.9	–13.0	–0.1	1.7	12.8	14.7
7	–12.9	–13.0	0.4	3.0	13.3	16.0

E_RC and E_TS correspond to the energies of the reactant complex and transition state, respectively, calculated relative to separate reactants. ΔE^⧧ is the potential energy barrier, calculated as the difference between E_RC and E_TS. The superscript 2 and 4 labels correspond to the doublet and quartet spin states of Cpd I.

Table 4. Gas-Phase B3LYP-D(BSIV)//B3LYP-D(BSIII) Energies [in kcal/mol] for Hydroxylation of S-Warfarin at the 6- and 7-Positionsa.

Table 4. Gas-Phase B3LYP-D(BSIV)//B3LYP-D(BSIII) Energies [in kcal/mol] for Hydroxylation of S-Warfarin at the 6- and 7-Positions^a.