Optimized dihedral angle χ(C1–C2–C3–O2) of the organic linkers in the model MOFs.

Dicarboxylate linker in the model MOFsa	Methods		Others
	B3LYP	B3LYP-D3	Expt.b
BDC	0	0	0
DFBDC	0	0	0
TFBDC	46.985	46.588	36
DMBDC	29.957	25.100	36
NDC	45.522	46.015	49

^aAll units are in degrees.

^b Ref. 24.