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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	6-Nov-2020	/Defective-Fe-MOF-74/Additional-Defective-Fe-MOF-74 C-C-t-freq	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 08 2017 09:05:29) complex	Frequencies	DFT	-	-2371.11164422; eV
	6-Nov-2020	/Defective-Fe-MOF-74 C-B-OOH-t	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-2385.59299267; eV
	6-Nov-2020	/Defective-Fe-MOF-74 C-B-OH-b-freq	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Frequencies	DFT	-	-2381.44606805; eV
	6-Nov-2020	/Defective-Fe-MOF-74 D-O-b’	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-2375.87311701; eV
	6-Nov-2020	/Defective-Fe-MOF-74 C-B-OH	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-2381.44615561; eV
	6-Nov-2020	/Defective-Fe-MOF-74 C-B-O-b-freq	Morales-Vidal, Jordi	vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only	Frequencies	DFT	-	-2375.69793475; eV
	6-Nov-2020	/Pristine-Fe-MOF-74 B-FM	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 17 2018 12:30:40) complex	Geometry optimization	DFT	-	-1210.44135991; eV
	6-Nov-2020	/Cluster-Fe-MOF-74 PBE0-MOF	Morales-Vidal, Jordi	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UPBE1PBE	SDD 6-31G* 6-31+G* GEN*	-3002.87192750; Eh
	6-Nov-2020	/Defective-Fe-MOF-74/Additional-Defective-Fe-MOF-74 C-C-b-freq	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 08 2017 09:05:29) complex	Frequencies	DFT	-	-2371.11164318; eV
	6-Nov-2020	/Defective-Fe-MOF-74 C-B-OOH-t-freq	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 08 2017 09:05:29) complex	Frequencies	DFT	-	-2385.59287132; eV

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