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. 2021 Jun 29;26(13):3978. doi: 10.3390/molecules26133978

Figure 2.

Figure 2

Computed vs. experimental redox potentials at pH = 0. Comparison between B3LYP and other methods. Systematic errors are corrected by subtracting MSE from all data points. All potentials include BLYP thermal correction except (b). (a) BLYP/ADZP optimized in COSMO. (b) M06-2X-D3(0)/6-31G(2df,p) optimized in COSMO with thermal correction obtained at the same level of theory in gas. (c) rev-DOD-BLYP-D4/TZ2P in COSMO (single point at B3LYP geometries). (d) G4MP2 gas-phase energies + B3LYP/COSMO solvation free energies.