Fig. 5: Application of the mixing scheme to aqueous phase stability. | npj Computational Materials

Fig. 5: Application of the mixing scheme to aqueous phase stability.

From: A flexible and scalable scheme for mixing computed formation energies from different levels of theory

Fig. 5

Pourbaix diagram of Se–O constructed using PBE(+U) calculations (left) and the mixing scheme presented in this work (right) at a total Se concentration of 10−6 mol/L. Shaded regions predict stable solid phases. Tabulated r2SCAN and PBE(+U) energies for all materials are available as Supplementary Data (see Supplementary Note 4).

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