Fig. 3.

Data validation. (a) Histogram of experimental λ_max values for all valid compounds in the dataset⁶ (blue) overlaid with the AM 1.5 Global Tilt Spectra (red). (b) Histogram for different fractions drawn from the experimental λ_max values for all valid compounds in the dataset⁶. (c) Histogram for experimental extinction coefficients, ϵ, for all valid compounds in the dataset⁶ (inset: experimental extinction coefficient percentiles with the outliers outlined in red). (d) Histograms for a subset of compounds of their experimental λ_max values (blue) and computed first excitation wavelengths ${\lambda }_{max}^{1st}$ (red). (e) Comparison of sTDA computed properties with the corresponding values computed by TD-DFT. (f) Bar chart of the 10 most common solvents used in the experimental measurements of λ_max and ϵ values, where there are at least 100 occurrences in the database⁶; solvents are ordered according to the increasing values of dielectric constants. NB: Units in plots correspond to those found most frequently during our data extraction.