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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	6-Sep-2022	/L-cys_adsorption/Low_coverage (520)-L-cys	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-255.95644556; eV
	30-Jun-2023	Ni-3xN6-Pd-4xN6-3.55_01	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1969.92778338; eV
	30-Jun-2023	Ni-3xN6-Pd-4xN6-3.95_02	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1970.53712139; eV
	30-Jun-2023	Ni-3xN6-Pd-4xN6-4.31_03	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1970.51010256; eV
	30-Jun-2023	Ni-3xN6-Ni-4xN6-8.89_22	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1972.15273531; eV
	26-Dec-2022	/Redox Cu2_heterocoupled_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-2343.738696; Eh
	26-Dec-2022	/Redox A__SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-649.3483626; Eh
	6-Nov-2020	/Cluster-Fe-MOF-74 HSE03-13-OOH-freq	Morales-Vidal, Jordi	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UOHSE2PBE	SDD 6-31G* 6-31+G* GEN*	-3156.52448295; Eh
	6-Nov-2020	/Cluster-Fe-MOF-74 B3LYP-15-OH-freq	Morales-Vidal, Jordi	Gaussian; 09; EM64L-G09RevD.01	Single point Minimum	UB3LYP	SDD 6-31G* 6-31+G* GEN*	-3080.12809963; Eh
	6-Nov-2020	/Cluster-Fe-MOF-74 B3LYP-15-H₂O-freq	Morales-Vidal, Jordi	Gaussian; 09; EM64L-G09RevD.01	Single point Minimum	RB3LYP	6-31G* 6-31+G* GEN*	-76.3922098093; Eh

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