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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-Cs-Ref-1-t-1701-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-1395.09007377; eV
	28-Sep-2021	/cation-accumulation Au(111)-3sqrt3x3sqrt3-Li-Ref-1-t-1281-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-1396.35604366; eV
	28-Sep-2021	/cation-accumulation Au(111)-3sqrt3x3sqrt3-Cs-Ref-1-t-1381-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-1395.53303305; eV
	28-Sep-2021	/cation-accumulation Au(111)-3sqrt3x3sqrt3-Cs-Ref-1-t-1521-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-1395.90979315; eV
	28-Sep-2021	/cation-accumulation Au(111)-3sqrt3x3sqrt3-Li-Ref-1-t-1481-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-1396.42253333; eV
	28-Sep-2021	/cation-accumulation Au(111)-3sqrt3x3sqrt3-Cs-Ref-1-t-1441-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-1395.73715078; eV
	28-Sep-2021	/CO2-activation CO2-activation-3-electron-angle-140-degrees	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-26.52376432; eV
	28-Sep-2021	/water-dissociation Au(111)-3sqrt3x3sqrt3-Al-3H2O-NEB-H2O-diss	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-396.26717807; eV
	28-Sep-2021	/cation-accumulation Au(111)-3sqrt3x3sqrt3-Li-Ref-1-t-1261-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-1396.08843159; eV
	28-Sep-2021	/cation-accumulation Au(111)-3sqrt3x3sqrt3-Li-Ref-1-t-1501-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-1396.65315197; eV

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