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

mol] for the Hydroxylation of S-Ibuprofen at the 2- and 3-Positions^a.

site of oxidation	²E_RC	⁴E_RC	²E_TS	⁴E_TS	²ΔE^⧧	⁴ΔE^⧧
2	–14.6	–14.6	1.6	0.2	16.3	14.8
3	–13.8	–13.8	8.8	11.3	22.5	25.1

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, respectively.

Table 2. Gas-phase B3LYP-D(BSIV)//B3LYP-D(BSIII) Energies [in kcal/mol] for the Hydroxylation of S-Ibuprofen at the 2- and 3-Positionsa.

Table 2. Gas-phase B3LYP-D(BSIV)//B3LYP-D(BSIII) Energies [in kcal/mol] for the Hydroxylation of S-Ibuprofen at the 2- and 3-Positions^a.