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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	5-May-2020	4R-red-H-site-4	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Geometry optimization	DFT	-	-1844.40428823; eV
	6-Nov-2020	/Cluster-Fe-MOF-74 M06-L-O-freq	Morales-Vidal, Jordi	Gaussian; 09; EM64L-G09RevD.01	Single point Minimum	UM06L	SDD 6-31G* 6-31+G* GEN*	-3080.90399882; Eh
	6-Nov-2020	/Cluster-Fe-MOF-74 M06-L-OH	Morales-Vidal, Jordi	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UM06L	SDD 6-31G* 6-31+G* GEN*	-3081.55762057; Eh
	6-Nov-2020	/Cluster-Fe-MOF-74 B3LYP-H₂O-freq	Morales-Vidal, Jordi	Gaussian; 09; EM64L-G09RevD.01	Single point Minimum	RB3LYP	6-31G* 6-31+G* GEN*	-76.4331284690; Eh
	6-Nov-2020	/Cluster-Fe-MOF-74 B3LYP-H₂O-solv	Morales-Vidal, Jordi	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31G* 6-31+G* GEN*	-76.4470812; Eh
	6-Nov-2020	/Cluster-Fe-MOF-74 HSE03-H₂O-solv	Morales-Vidal, Jordi	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	ROHSE2PBE	6-31G* 6-31+G* GEN*	-76.4782708; Eh
	6-Nov-2020	/Cluster-Fe-MOF-74 PBE0-H₂O-solv	Morales-Vidal, Jordi	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBE1PBE	6-31G* 6-31+G* GEN*	-76.3624932; Eh
	30-Nov-2022	/Oxygen-vacancies/x-ZnZrOx-slab/m-ZnZrOx-1vac/Zn-subsurf-m-ZnZrOx-1vac m6-m-ZnZrOx-vac-s-12	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-431.82185172; eV
	27-Jun-2023	SP_prodD-Z	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P)	-768.0513277; Eh
	6-Feb-2025	/TlSnCl3_Pm3m OPT	Echeverria, Carlos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complex	Geometry optimization	DFT	-	-17.57798473; eV

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