Comparison of equilibrium structural properties of the model MOFs containing BDC and TFBDC linkers at B3LYP and B3LYP-D3 methods.

Systems parametersa	BDC				TFBDC		Others
	Methods		Others		Methods
	B3LYP	B3LYP-D3	Expt.	Theo.	B3LYP	B3LYP-D3	Expt.
r 1	1.996	1.989	2.027b	2.054c,d	2.011	2.002	—
r 2	1.996	1.989	—	—	2.011	2.002	—
r 3	1.996	1.989	—	—	2.011	2.002	—
r 4	1.996	1.989	—	—	2.011	2.002	—
r 5	2.000	1.997	—	—	2.008	2.004	—
r 6	2.002	1.999	—	—	2.011	2.008	—
R Cu−N	2.205	2.184	—	—	2.215	2.193	—
Cu1–Cu2	10.951	10.926	10.824b	—	10.969	10.932	10.866b
Cu1–Cu3	2.654	2.658			2.891	2.669	—

^aAll units are in Å.

^b Ref. 24.

^c Ref. 21.

^d Ref. 28.