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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-A-b-freq	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 08 2017 09:05:29) complex	Frequencies	DFT	-	-2371.11163669; eV
	6-Nov-2020	/Pristine-Fe-MOF-74 B-O-H₂O-AFM	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1229.33213534; eV
	6-Nov-2020	/Defective-Fe-MOF-74 C-B-OOH-b-freq	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 08 2017 09:05:29) complex	Frequencies	DFT	-	-2385.50182493; eV
	6-Nov-2020	/Pristine-Fe-MOF-74 B-OH-FM	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 14 2019 09:46:23) complex	Geometry optimization	DFT	-	-1220.51558703; eV
	6-Nov-2020	/Pristine-Fe-MOF-74 B-OOH-FM-freq	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 08 2017 09:05:29) complex	Frequencies	DFT	-	-1224.69265907; eV
	6-Nov-2020	/Pristine-Fe-MOF-74 B-O-AFM-freq	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Frequencies	DFT	-	-1214.45914966; eV
	26-Dec-2022	/Redox A_s2_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-649.1415457; Eh
	6-Nov-2020	/Defective-Fe-MOF-74/Additional-Defective-Fe-MOF-74 C-A-O-b	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-2375.75723065; eV
	6-Nov-2020	/Defective-Fe-MOF-74/Additional-Defective-Fe-MOF-74 C-D-O-b-freq	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Frequencies	DFT	-	-2375.26663295; eV
	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

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