Calculated band gaps for unsaturated Zn-BTC MOFs from semi-local and HSE06 functionals in comparison to results from experiment and other MOF structures.

MOF systems	Band gap (eV)			Ref.
	PBE	HSE06	Exp.
(bare)-Zn-BTC	2.4	3.4	—	This work
NH 2-Zn-BTC	1.9	2.8	—	This work
CN-Zn-BTC	1.4	Metallic	—	This work
HKUST-1	2.0	3.8	3.6	55
UIO-67-Zr	4.0 (B3LYP)	—	3.5	37
NH 2-UIO-67-Zr	—	—	3.0	37
UIO-66-Zr	2.5	—	3.6	48
NH 2-UIO-66-Zr	1.8	—	2.8	48