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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	2-Nov-2021	/H3O-dissociation Au(111)-3sqrt3x3sqrt3-Al-3H2O-NEB-H3O-diss	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-395.14490146; eV
	28-Sep-2021	/cation-accumulation Au(111)-3sqrt3x3sqrt3-Al-t-1241-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-1392.70838082; eV
	28-Sep-2021	/cation-accumulation Au(111)-3sqrt3x3sqrt3-Al-t-1261-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-1392.72549960; eV
	2-Nov-2021	/H3O-dissociation Au(111)-3sqrt3x3sqrt3-Ba-3H2O-H	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-388.38374122; eV
	2-Nov-2021	/H3O-dissociation Au(111)-3sqrt3x3sqrt3-Al-3H2O-Clean	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Single point	DFT	-	-382.47149483; eV
	20-Nov-2021	aq-cp1-h2incl2	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-1037.6397157; Eh
	20-Nov-2021	aq-ph3pdhph32	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-1157.8813781; Eh
	20-Nov-2021	aq-ph3pdph3	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-814.2770453; Eh
	20-Nov-2021	ph3b3lyp	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+G GENECP*	-343.139808378; Eh
	28-Sep-2021	/cation-accumulation Au(111)-3sqrt3x3sqrt3-Ba-t-1901-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-1399.34632142; eV

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