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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	15-Aug-2020	/Vibrational-modes freq-CO3-8	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Frequencies	DFT	-	-1851.94532391; eV
	15-Aug-2020	/Vibrational-modes freq-CO3-2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Frequencies	DFT	-	-1865.21907001; eV
	15-Aug-2020	/AIMD 4R-red-300-R-final	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Ab-Initio Molecular Dynamics	DFT	-	-1795.73036397; eV
	15-Aug-2020	/Vibrational-modes freq-CO3-9	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Frequencies	DFT	-	-1852.25567298; eV
	15-Aug-2020	/Vibrational-modes freq-CO3-4	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Frequencies	DFT	-	-1865.02485313; eV
	15-Aug-2020	/NEB NEB-4R-red-glyoxylate	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Geometry optimization	DFT	-	-1872.13000943; eV
	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	/NEB NEB-4R-red-OCCO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Geometry optimization	DFT	-	-1873.02786210; 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
	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

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