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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	31-Jul-2023	/M_N_SACs/M_tr_C4N0_C5N1/Pt_tr_C4N0_C5N1 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-655.48015320; eV
	7-Mar-2024	SP_C19b	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P)	-963.9749522; Eh
	7-Mar-2024	SP_C16	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P)	-963.5093832; Eh
	14-Feb-2022	/intermediates-electric-field Cu(111)-6x6-CuOCHO-E-p01	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-567.40109461; eV
	26-Dec-2022	/other_bases/TEA TEA-proS-4-lowest	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G(D) LANL2DZ GENECP	-2803.94353624; Eh
	26-Dec-2022	/mechanism_and_profile/I0 I0-AS-2-lowest	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) LANL2DZ GENECP	-1919.21732421; Eh
	26-Dec-2022	/mechanism_and_profile/I0 I0-AS-1	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) LANL2DZ GENECP	-1919.21377878; Eh
	26-Dec-2022	/mechanism_and_profile/I0 I0-AR-4_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-1919.8721016; Eh
	26-Dec-2022	/mechanism_and_profile/I0 I0-AS-1_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-1919.8748351; Eh
	26-Dec-2022	/other_bases/TEA TEA-proS-3_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-2804.8393945; Eh

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