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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	1-Mar-2023	/Minima_Calculations/W06O21H2_intw W06O21H2_intw	Petrus, Enric	ADF; 2019	Single point	PBE	TZP	-
	14-Feb-2022	/intermediates-electric-field Cu(111)-6x6-CuOCHO-E-n01	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-567.49457534; eV
	26-Dec-2022	/other_bases/TEA TEA-proR-4_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-2804.8376536; Eh
	26-Dec-2022	/other_bases/TEA TEA-proR-5_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-2804.8376044; Eh
	26-Dec-2022	/other_bases/TEA TEA-proR-5	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G(D) LANL2DZ GENECP	-2803.93880050; Eh
	26-Dec-2022	/NLE Trimer_RRS_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-3613.9175996; Eh
	26-Dec-2022	/Redox Nu_	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) GENECP	-780.350233525; Eh
	31-Jul-2023	/M_N_SACs/M_sq_C4N2_C5N1/Pt_sq_C4N2_C5N1 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-627.07579891; eV
	14-Feb-2022	/intermediates-electric-field Cu(111)-6x6-CuHCO3-E-n01	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-574.76683007; eV
	14-Feb-2022	/intermediates-electric-field Cu(111)-6x6-CuOCHO-E-p03	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-567.78712376; eV

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