ioChem-Find: redCO2

redCO2_OD-Cu

Dataset produced for the investigation of CO2 reduction to C2+ products on oxide-derived copper catalysts.

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This dataset derived results are published in:

Manuscript title: Active and Selective Ensembles in Oxide-Derived Copper Catalysts for CO2 Reduction

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Title	Author(s)	Program	Method(s)	Basis Set	Energy
/AIMD 4R-ox-U-initial	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	DFT	-	-1030.45955670; eV
/AIMD 4R-red-300-R-final	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	DFT	-	-1795.73036397; eV
/AIMD 4R-red-500-R-final	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	DFT	-	-1788.59312355; eV
/AIMD 4R-red-500-final	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	DFT	-	-
/Vibrational-modes freq-CO3-2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	DFT	-	-1865.21907001; eV
/Vibrational-modes freq-CO3-3	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	DFT	-	-1865.04456768; eV
/Vibrational-modes freq-CO3-4	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	DFT	-	-1865.02485313; eV
/Vibrational-modes freq-CO3-5	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	DFT	-	-1864.57692369; eV
/Vibrational-modes freq-CO3-6	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	DFT	-	-1864.03986052; eV
/Vibrational-modes freq-CO3-7	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	DFT	-	-1864.82390106; eV
/Vibrational-modes freq-CO3-8	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	DFT	-	-1851.94532391; eV
/Vibrational-modes freq-CO3-9	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	DFT	-	-1852.25567298; eV
/Vibrational-modes freq-CO3-10	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	DFT	-	-1852.53531647; eV
/Vibrational-modes freq-CO3-11	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	DFT	-	-1852.64379268; eV
/Vibrational-modes freq-CO3-12	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	DFT	-	-1851.93884441; eV
/Vibrational-modes freq-CO3-1	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	DFT	-	-1865.62622190; eV
/NEB freq-4R-red-glyoxylate	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	DFT	-	-1872.52717184; eV
/NEB freq-4R-red-OCCO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	DFT	-	-1872.05234215; eV
/NEB freq-6L-red-oxalate	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	DFT	-	-1857.99658640; eV
/NEB freq-Cu(100)-OCCO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	DFT	-	-349.65738701; eV