Fig. 4
From: Comparative dataset of experimental and computational attributes of UV/vis absorption spectra
Calculated first excited-state wavelengths, \({\lambda }_{max}^{1st}\), versus λmax experimental values extracted from the literature for the 76 compounds where both sTDA and TD-DFT calculations were undertaken, and only one experimental λmax value was obtained. Calculations were performed using sTDA (left panel) or TD-DFT (center panel). Solid lines show the linear regression fit to each dataset and the shaded color regions show the corresponding 98% confidence interval. Mean absolute errors (MAEs) between calculated and experimental values are 64.50 nm and 51.57 nm for sTDA and TD-DFT calculations, respectively. (Right panel) Violin plot showing the wavelength distributions of experimental, sTDA and TD-DFT calculated data. White dots indicate a median; boxes show interquartile ranges; upper and lower whiskers show extremes. Any data beyond whiskers are outliers.
