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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	20-Nov-2021	aq-pme3b3lyp	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G GENECP*	-461.1086754; Eh
	30-Jun-2023	Ru-3xN6-pristine-3xN6-4.91_06	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1977.19686795; eV
	30-Jun-2023	Ru-3xN6-pristine-3xN6-5.68_08	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1976.77415454; eV
	30-Jun-2023	Ru-3xN6-pristine-3xN6-4.26_05	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1977.28898111; eV
	30-Jun-2023	Ru-3xN6-pristine-3xN6-5.11_07	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1976.90839133; eV
	28-Sep-2021	/cation-accumulation Au(111)-3sqrt3x3sqrt3-Mg-t-1101-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-1396.59087247; eV
	28-Sep-2021	/cation-accumulation Au(111)-3sqrt3x3sqrt3-Cs-t-1221-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-1401.78318532; eV
	28-Sep-2021	/cation-accumulation Au(111)-3sqrt3x3sqrt3-Cs-t-1381-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-1401.14212654; eV
	20-Nov-2021	aq-nme3ZrCl5	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-2523.1072087; Eh
	20-Nov-2021	aq-pme3pdph3	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-932.2548291; Eh

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