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. 2019 Feb 7;17:311–318. doi: 10.1016/j.csbj.2019.02.004

Fig. 3.

Fig. 3

ΔG°HAT (kcal mol−1) in gas-phase (a), in water (b) and in benzene (c) for the scavenging of HO, CH3O, HOO, CH3OO and CH2=CHOO through HAT from C4 site of 1 (included as reference) and of its metabolites. Level of theory: (SMD)-M06-2X/6‐311+G(d,p)//M06-2X/6-31G(d).