Table 2.

Comparison of the absorption peak wavelengths and the Stokes shifts for the Nfo-TEMPO-Me UV/VIS spectrum from different methods. TD-DFT/PCM calculations at the equilibrium geometry are referred to as Single point, while the statistical approach is the one based on MD simulations.

Method		Absorption wavelength		Stokes shift
		gas phase	toluene	gas phase	toluene
Experimentala			299 nm		62 nm
Single point	PBE0/N07Da		315 nm
	CAM-B3LYP/cc-pvDzb		289 nm
Statisticalb	PBE0/N07D	316 nm	317 nm	38 nm	50 nm
	CAM-B3LYP/cc-pvDz	292 nm	292 nm	37 nm	54 nm

^aRef. [54];

^bthis work