Table 1. Hydrogen Atom Abstraction Transition States Calculated for C₃–H, C₄–H, and C₅–H Abstraction from Lysine by KDO5 Iron(IV)-oxo Species^a.

	model A		model B		model C
structure	ΔE + ZPE	ΔG	ΔE + ZPE	ΔG	ΔE + ZPE	ΔG
5TS1HA,C3	17.3	14.6	24.6	27.8	26.7	28.6
5TS1HA,C4	17.0	18.5	24.2	28.2	24.7	24.8
5TS1HA,C5	14.4	13.1	13.5	18.6	26.7	27.0

^aEnergies are calculated at the BS2 level of theory, while ZPE, thermal, and entropic corrections are obtained at the BS1 level of theory.