Rotational energy barriers of all the organic bridging linkers in the model MOFs.

Dicarboxylate linker in the model MOFsa	Rotational barrier at 90.0°		Rotational barrier at 0.0°		Others
	Methods		Methods
	B3LYP	B3LYP-D3	B3LYP	B3LYP-D3	Expt.	Theo.
BDC	51.09	51.22	—	—	47.5 ± 8.4b	51.04–60.67c
DFBDC	26.91	28.51	—	—	—	—
TFBDC	04.94	05.96	12.47	13.00	—	—
DMBDC	09.74	14.60	02.34	02.10	—	—
NDC	16.83	17.88	17.70	18.01	53d	—

^aAll units are in kJ mol⁻¹.

^b Ref. 19 (in IRMOF-1).

^c Ref. 22 (in IRMOF-1 model system).

^d Ref. 25.