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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-D-OOH-b-freq	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Frequencies	DFT	-	-2385.31821303; eV
	26-Dec-2022	/Redox LCu2AHFIP_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-2708.9265064; Eh
	26-Aug-2024	geom3_nox2_w11_nodisp_HLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P)	-1488.2613476; Eh
	26-Aug-2024	geom212_nox_w8_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-934.9605174; Eh
	26-Dec-2022	/Redox LCu2HFIP2_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-2849.2147619; Eh
	19-Mar-2026	/AsW As02W05O23-0H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-9.52210165; Eh
	6-Nov-2020	/Defective-Fe-MOF-74 C-B-OH-t-freq	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Frequencies	DFT	-	-2381.44606817; eV
	16-Jan-2026	/FG_dataset/amidines/gas 4aZ7	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-89.74371693; 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
	18-Jun-2024	/Transition_states/Os/0001 2324-2211+0111	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-

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