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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
12-Mar-2021 | /C-C-coupling Cu(100)-3sqrt2x3sqrt2-CObCOb-2-CO(1) | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -335.67122185; eV | ||||
12-Mar-2021 | /CO-frequencies Cu(100)-6x2-10CO-6T4B-83ML | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -323.89850714; eV | ||||
12-Mar-2021 | /CO-frequencies Cu(100)-6x2-10CO-4T6B-83ML | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -323.88577420; eV | ||||
12-Mar-2021 | /C-C-coupling Cu(100)-3sqrt2x3sqrt2-COtCOb-3-CO(1) | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -335.90233759; eV | ||||
12-Mar-2021 | /C-C-coupling Cu(100)-3sqrt2x3sqrt2-NEB-CObCOb-3 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -352.12266558; eV | ||||
12-Mar-2021 | /C-C-coupling Cu(100)-3sqrt2x3sqrt2-COtCOb-3-CO(2) | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -335.49656482; eV | ||||
12-Mar-2021 | /C-C-coupling Cu(100)-3sqrt2x3sqrt2-COtCOt-1-CO(1) | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -335.82222028; eV | ||||
12-Mar-2021 | /CO-frequencies Cu(100)-6x2-Clean | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -167.89600270; eV | ||||
12-Mar-2021 | /CO-frequencies Cu(100)-8x2-Clean | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -223.74463276; eV | ||||
12-Mar-2021 | /CO-frequencies Cu(100)-1x1-Clean | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -13.99125759; eV |
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Subject
- 221 C-C coupling
- 221 Copper
- 221 C₂₊ products
- 221 Electrochemical CO₂ reduction
- 221 Raman spectroscopy
- 221 Vibrational spectroscopy
- 220 Electric field
- 220 Hubbard
Method
- 221 DFT