Fig. 2. Accuracy of theoretical approaches.

The green boxes represent MAPEs between experiments and DFT calculations, as computed for the NO₃⁻ IP, water VBM, and all water BEs. The red and blue boxes correspond to the MAPEs computed only for the NO₃⁻ IP and water VBM, as obtained with DFT and G₀W₀ calculations, respectively. Theoretical calculations include DFT and G₀W₀ with several exchange-correlation functionals: PBE, HSE, PBE0, RSH, and sc-hybrid functionals (see text).