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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
13-Sep-2023	auph3-H2eta1_aq	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-479.956332586; Eh
13-Sep-2023	auph3-H2eta1_vacuum	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Structure	RB3LYP	6-31+G SDD GENECP*	-479.860654162; Eh
13-Sep-2023	conh35-H2eta1_aq	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-429.467591329; Eh
13-Sep-2023	conh35-H2eta1_vacuum1	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Structure	RB3LYP	6-31+G SDD GENECP*	-428.818752865; Eh
13-Sep-2023	cro3-H2eta1_aq	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-313.846040444; Eh
13-Sep-2023	cro3-H2eta1_vacuum	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G SDD GENECP*	-313.827545598; Eh
13-Sep-2023	cunh33-H2eta1_aq	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+G SDD GENECP*	-367.972159627; Eh
13-Sep-2023	cunh33-H2eta1_vacuum	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Structure	UB3LYP	6-31+G SDD GENECP*	-367.653479072; Eh
13-Sep-2023	fecl2-H2eta1_aq	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+G SDD GENECP*	-1045.39428888; Eh
13-Sep-2023	fecl2-H2eta1_vacuum	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Structure	UB3LYP	6-31+G SDD GENECP*	-1045.23427025; 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_aq	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_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_oso3_aq	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-316.9515944; Eh
13-Sep-2023	h2_eta1_oso3_vacuum	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G SDD GENECP*	-316.512778928; Eh
13-Sep-2023	h2_eta1_pdhph32_aq	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-815.8756672; Eh
13-Sep-2023	h2_eta1_pdhph32_vacuum	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Structure	RB3LYP	6-31+G SDD GENECP*	-815.794580179; Eh
13-Sep-2023	h2_eta1_pdph3_aq	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-472.2701274; Eh
13-Sep-2023	h2_eta1_pdph3_vacuum	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G SDD GENECP*	-472.262342676; Eh
13-Sep-2023	h2_eta1_zrcl5_aq	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-2349.771847; Eh

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