CuOCl
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Please use this identifier to cite or link to this collection:doi:10.19061/iochem-bd-1-258
This dataset derived results are published in:
Manuscript title: Chlorine-promoted copper catalysts for CO2 electroreduction into highly reduced products
| Preview | Title | Author(s) | Program | Method(s) | Basis Set | Energy | Solv. | Vibr. |
|---|---|---|---|---|---|---|---|---|
 | /CO_CO-CO_ads Cu100_0Cl-H | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | DFT | - | -323.90821911; eV | ||
 | /CO_CO-CO_ads Cu100_1Cl-H | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | DFT | - | -327.80691585; eV | ||
 | /CO_CO-CO_ads Cu100_2Cl-H | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | DFT | - | -331.71636697; eV | ||
 | /CO_CO-CO_ads Cu100_3Cl-H | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | DFT | - | -335.62066006; eV | ||
 | /CO_CO-CO_ads Cu100_4Cl-H | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | DFT | - | -339.55601461; eV | ||
 | /CO_CO-CO_ads Cu100_5Cl-H | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | DFT | - | -343.49860926; eV | ||
 | /CO_CO-CO_ads Cu100_6Cl-H | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | DFT | - | -347.46952938; eV | ||
 | /Cl_stability Cu100_1Cl | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | DFT | - | -324.41434050; eV | ||
 | /Cl_stability Cu100_2Cl | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | DFT | - | -328.35552509; eV | ||
 | /Cl_stability Cu100_3Cl | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | DFT | - | -332.26918894; eV | ||
 | /Cl_stability Cu100_4Cl | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | DFT | - | -336.18308401; eV | ||
 | /Cl_stability Cu100_5Cl | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | DFT | - | -340.07655471; eV | ||
 | /Cl_stability Cu100_6Cl | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | DFT | - | -343.97380448; eV | ||
 | /Cl_stability Cu110_0Cl | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | DFT | - | -103.25352818; eV | ||
 | /Cl_stability Cu110_1Cl | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | DFT | - | -107.12788983; eV | ||
 | /Cl_stability Cu111_0Cl | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | DFT | - | -129.11481933; eV | ||
 | /Cl_stability Cu111_1Cl | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | DFT | - | -132.69724610; eV | ||
 | /Cl_stability Cu211_0Cl | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | DFT | - | -139.24758371; eV | ||
 | /Cl_stability Cu211_1Cl | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | DFT | - | -143.22815345; eV | ||
 | /CO_CO-CO_ads Cu100_0Cl | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | DFT | - | -320.44783997; eV |
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