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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
9-Aug-2020	Full_system	Fondevila, Adiran J. De Aguirre	Gaussian; 16; AM64L-G16RevA.03	Single point Minimum	ONIOM; B97D; --mm	6-31+G DUMMY MIXED*	-1363.40420283; Eh
20-Nov-2021	incl2b3lyp	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Minimum	RB3LYP	6-31+G SDD GENECP*	-922.057051273; Eh
20-Nov-2021	PdPH3b3lyp	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Minimum	RB3LYP	6-31+G SDD GENECP*	-471.084751307; Eh
26-Dec-2022	/Nu_attack_scans I11s-lowest-2	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Minimum	-	6-31G(D) LANL2DZ	-2510.99386198; Eh
26-Dec-2022	/Nu_attack_scans I11r-lowest-2	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Minimum	-	6-31G(D) LANL2DZ	-2510.99315310; Eh
13-Sep-2023	incl2_H2eta1_vacuum	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Minimum	RB3LYP	6-31+G SDD GENECP*	-923.237376267; Eh
13-Sep-2023	h2_eta1_incl2_aq	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Minimum	RB3LYP	6-31+G SDD GENECP*	-923.237376267; Eh
13-Sep-2023	h2_aq	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Minimum	RB3LYP	6-31+G GENECP*	-1.17556854684; Eh
13-Sep-2023	h2_eta1_incl2_vacuum	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Minimum	RB3LYP	6-31+G SDD GENECP*	-923.237376267; Eh

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