Figure 4.

Electronic binding energies for eight functionals in the M₂(dobdc) series and available experimental data. To compare the experimental heat of adsorption^43,81 with the calculated electronic binding energy, the harmonic vibrational corrections computed with the vdW-DF2 functional were subtracted from the experimental value for each case. The upper panels (a–c) show absolute values for CO₂, CH₄, and H₂O, respectively. The lower panels in (a, b) indicate the relative differences to the experimental values.