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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	15-Aug-2020	/NEB freq-4R-red-glyoxylate	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Frequencies	DFT	-	-1872.52717184; eV
	15-Aug-2020	/Vibrational-modes freq-CO3-12	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Frequencies	DFT	-	-1851.93884441; eV
	15-Aug-2020	/Vibrational-modes freq-CO3-1	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Frequencies	DFT	-	-1865.62622190; eV
	15-Aug-2020	/NEB NEB-6L-red-oxalate	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Geometry optimization	DFT	-	-1858.16611127; eV
	15-Aug-2020	/NEB freq-6L-red-oxalate	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Frequencies	DFT	-	-1857.99658640; eV
	15-Aug-2020	/NEB freq-4R-red-OCCO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Frequencies	DFT	-	-1872.05234215; eV
	15-Aug-2020	/NEB NEB-Cu(100)-OCCO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-351.19039861; eV
	5-May-2020	XPS-6L-red-ref	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-1795.29601775; eV
	5-May-2020	XPS-SY-red-ref	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-1438.94644864; eV
	28-May-2022	/CuAg Cu(100)-3x3-Ag-5-CH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-135.17646032; eV

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