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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	28-Sep-2021	/cation-accumulation Au(111)-3sqrt3x3sqrt3-Ba-Ref-1-t-1421-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-1387.29943081; eV
	28-Sep-2021	/cation-accumulation Au(111)-3sqrt3x3sqrt3-Ba-Ref-1-t-1641-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-1387.22712670; eV
	28-Sep-2021	/cation-accumulation Au(111)-3sqrt3x3sqrt3-Li-Ref-2-t-1461-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-1398.86249692; eV
	28-Sep-2021	/cation-accumulation Au(111)-3sqrt3x3sqrt3-Li-Ref-2-t-1221-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-1397.57556637; eV
	29-Sep-2021	/AIMD Au(111)-3sqrt3x3sqrt3-Nd-CO2-AIMD-it-2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Ab-Initio Molecular Dynamics	DFT	-	-1422.08746070; eV
	24-Apr-2025	/redCO2 Cu(111)-(3x3)-COOH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-
	24-Apr-2025	/redCO2 Co(0001)-(3x3)-COOH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-
	24-Apr-2025	/redCO2 Au(111)-(3x3)-COOH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-
	24-Apr-2025	/redCO2 Fe(110)-(3x3)-CO2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-
	24-Apr-2025	/redCO2 Co(0001)-(3x3)-CO2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-

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