Standard enthalpy (Δ_rH⁰), Gibbs free energy (Δ_rG⁰), reorganization energy (λ), Gibbs free energy of activation (ΔG^≠, kcal mol⁻¹), diffusion rate constant (k_D, M⁻¹ s⁻¹), TST thermal rate constant (k_T, M⁻¹ s⁻¹), and diffusion-corrected apparent rate constants (k_app, M⁻¹ s⁻¹) calculated at 298.15 K for the redox reaction between the superoxide anion (O₂˙⁻) and the iron complexes in water.

Position	ΔrH0	ΔrG0	λ	ΔG≠	k D	k T	k app
[Fe(iii)(H2O)6]3+ + O2˙− → [Fe(ii)(H2O)6]2+ + O2 (eqn (25))
	−38.2	−41.3	27.3	1.8	7.63 × 109	7.30 × 1012	7.63 × 109
[Fe(iii)L(H2O)6−n]x+3 + O2˙− → [Fe(ii)L(H2O)6−n]x+2 + O2 (eqn (23))
O2	−20.4	−19.2	26.8	0.5	8.47 × 109	6.12 × 1013	8.47 × 109
O3	−41.2	−43.2	27.0	2.4	8.54 × 109	2.46 × 1012	8.51 × 109
O4	−45.7	−43.9	25.6	3.3	8.43 × 109	6.25 × 1011	8.43 × 109
O5	−20.2	−21.4	24.5	0.1	8.58 × 109	1.31 × 1014	8.58 × 109
O6	−24.8	−26.9	28.6	0.0	8.56 × 109	1.45 × 1014	8.56 × 109
O7	−42.0	−42.8	25.6	2.5	8.51 × 109	2.39 × 1012	8.47 × 109
O8	−46.6	−47.1	24.4	5.3	8.64 × 109	2.15 × 1010	6.16 × 109
Site-1	−20.5	−23.7	27.1	0.1	8.54 × 109	1.45 × 1014	8.54 × 109
Site-2	−18.8	−18.3	22.3	0.2	8.50 × 109	1.12 × 1014	8.50 × 109
Site-3	−45.5	−49.7	25.1	6.0	8.62 × 109	5.67 × 109	3.42 × 109
Site-4	−47.1	−51.0	25.3	6.6	8.43 × 109	2.35 × 109	1.84 × 109