A summary of noncorrected adsorption energies ΔE0, vibrational zero point energy corrections ZPE, ZPE corrected adsorption energies ΔE at zero loading and noncorrected adsorption energies ΔE0f, vibrational zero point energy corrections ZPEf, ZPE corrected adsorption energies ΔEf at full loading of the P1 sites of direct adsorption sites in the BDC-based and DHF-based Mg-MOF-74 frameworks.
| BDC-based Mg-MOF-74 framework | DHF-based Mg-MOF-74 framework | |||||
|---|---|---|---|---|---|---|
| P1 | P2 | P3 | P4 | P1 | P2 | |
| ΔE0 (eV) | −0.192 | −0.119 | −0.105 | −0.099 | −0.183 | −0.128 |
| ΔE (eV) | −0.121 | −0.088 | −0.066 | −0.062 | −0.106 | −0.080 |
| ZPE (eV) | 0.070 | 0.031 | 0.038 | 0.037 | 0.077 | 0.048 |
| ΔE0f (eV) | −0.171 | −0.110 | −0.090 | −0.074 | — | — |
| ΔEf (eV) | −0.100 | −0.057 | −0.042 | −0.027 | — | — |
| ZPEf (eV) | 0.071 | 0.053 | 0.048 | 0.047 | — | — |