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. 2019 Sep 3;10(42):9880–9892. doi: 10.1039/c9sc01018a

Table 2. Ether–MOF and phenol–MOF binding energies (kJ mol–1, 0 K) predicted by DFT/SCAN.

IRMOF-74(I)Mg IRMOF-74(II)Mg IRMOF-74(III)Mg IRMOF-74(IV)Mg
DPE 59.7 59.1 94.7 55.8
BPE 63.4 69.1 99.8 65.6
PPE 64.2 73.6 98.1 71.0
Phenol 63.7 75.4 117.3 69.1