Table 1.

Tabulated wavelengths of the main Soret bands in peroxynitrate, oxy and oxo heme models derived from M06-L/6-311g(d,p) TD-DFT calculations. The excitations with oscillator strengths of at least ~0.1 and wavelengths higher than 350 nm are listed. Frontier molecular orbitals involved in the excitations as well as their energies can be found in the supplementary information (Table S1).

Model	Oscillator Strength	Excitation Energy (nm)
Heme–peroxynitrate	0.374	379
	0.401	376
Heme-oxy	0.200	379
	0.153	368
	0.359	365
	0.249	355
Ferryl	0.113	458
	0.174	424
	0.094	417