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

CHARMM27 Level of Theory^a.

	C3			C2
profile	²ΔE^⧧	⁴ΔE^⧧	profile	²ΔE^⧧	⁴ΔE^⧧
3-1	18.2	18.1	2-1	26.4	28.1
3-2	19.8	18.6	2-2	31.4	32.5
3-3	22.5	21.4	2-3	26.2	29.7
3-4	20.2	19.7
3-5	20.9	20.0
3-6	24.6	22.4
3-Ave_B	19.2	18.9	2-Ave_B	26.5	28.7

Ave_B corresponds to the Boltzmann-weighted average calculated over all pathways. The superscript 2 and 4 labels correspond to the doublet and quartet spin states of Cpd I.

Table 1. Potential Energy Barriers, ΔE⧧ [in kcal/mol], for Hydrogen Abstraction from Ibuprofen at the C2- and C3-Positions, Calculated at the B3LYP-D(BSII)//B3LYP-D(BSI)/CHARMM27 Level of Theorya.

Table 1. Potential Energy Barriers, ΔE^⧧ [in kcal/mol], for Hydrogen Abstraction from Ibuprofen at the C2- and C3-Positions, Calculated at the B3LYP-D(BSII)//B3LYP-D(BSI)/CHARMM27 Level of Theory^a.