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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	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
	26-Dec-2022	/other_bases/NMeMor NMeMor-proR-2_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-2839.5392044; Eh
	26-Dec-2022	/other_bases/NMeMor NMeMor-proR-2	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G(D) LANL2DZ GENECP	-2838.62753582; Eh
	26-Dec-2022	/Redox OTf__SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-961.8930617; Eh
	31-Jul-2023	/M_N_SACs/M_sq_C4N2_C5N2/Rh_sq_C4N2_C5N2 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-627.29046740; eV
	31-Jul-2023	/M_N_SACs/M_sq_C4N2_C5N2/Ru_sq_C4N2_C5N2 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-629.27591089; eV
	31-Jul-2023	/M_N_SACs/M_sq_C4N2_C5N2/Pt_sq_C4N2_C5N2 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-626.75374866; eV
	31-Jul-2023	/M_N_SACs/M_sq_C4N2_C5N2/Pd_sq_C4N2_C5N2 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-626.33725695; eV
	14-Feb-2022	/intermediates-electric-field Cu(111)-6x6-2CuCO3-2-E-n01	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-598.52050756; eV
	31-Jul-2023	/M_N_SACs/M_sq_C4N1_C5N1_d/Fe_sq_C4N1_C5N1_d rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-628.32608858; eV

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