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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	13-Sep-2023	pdhph32-H2eta1_vacuum1	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G SDD GENECP*	-815.794607449; 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	pdhph32-H2eta1_aq	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-815.8755359; Eh
	13-Sep-2023	oso3_H2eta1_aq	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-316.9515895; Eh
	31-Jul-2023	/M_S_SACs/M_sq_C5S2_d1/Fe_sq_C5S2_d1 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-638.28456365; eV
	31-Jul-2023	/M_S_SACs/M_sq_C5S2_d1/Ni_sq_C5S2_d1 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-636.78119532; eV
	31-Jul-2023	/M_S_SACs/M_sq_C5S2_d1/Cu_sq_C5S2_d1 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-633.79236496; eV
	31-Jul-2023	/M_S_SACs/M_sq_C5S2_d1/Ir_sq_C5S2_d1 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-638.97503781; eV
	11-Sep-2023	/intermediates Cu(711)-1x6-Cu(dmphen)	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-715.02717505; eV
	25-Jun-2024	/Intermediates/Ir/110 C4H10N2_22	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-690.18838402; eV

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