. Author manuscript; available in PMC: 2020 Jun 18.

Published in final edited form as: J Am Chem Soc. 2018 Feb 13;140(8):2853–2861. doi: 10.1021/jacs.7b11926

Table 2.

Vertical Excitation Energy (ΔE) and Oscillator Strength (OS) of S1 and S2 Flavin States, from TDDFT Calculations with the Indicated Density Functionals^71a

	S1		S2
TDDFT method	ΔE	OS	ΔE	OS
B3LYP + ‘00	2.79	10⁻⁴	3.15	0.123
	444		394
PBE0	2.89	2 × 10⁻⁴	3.26	0.132
	429		380
M06-2X	3.17	10⁻³	3.62	0.168
	391		342
CAM-B3LYP	3.20	2 × 10⁻⁴	3.63	0.166
	387		342
experimental wavelength^69,70 (nm)	~425		~360

For each method, the excitation energies are given first, in eV units, with the corresponding wavelengths, in nm, below.