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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
12-Mar-2021 | /hubbard-correction Cu(100)-2x2-4l-CO-B-U-1_50-C | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -71.46746016; eV | ||||
12-Mar-2021 | /electric-field Cu(100)-6x2-10CO-6T4B-el-0_40 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -324.44651233; eV | ||||
12-Mar-2021 | /electric-field Cu(100)-6x2-10CO-6T4B-el-0_20 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -324.08406632; eV | ||||
12-Mar-2021 | /electric-field Cu(100)-5x2-8CO-2T6B-el-0_20 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -264.97138471; eV | ||||
12-Mar-2021 | /electric-field Cu(100)-5x2-8CO-2T6B-el-0_40 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -265.28115416; eV | ||||
12-Mar-2021 | /hubbard-correction Cu(100)-2x2-4l-CO-B-U-1_25-C | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -71.60648704; eV | ||||
12-Mar-2021 | /hubbard-correction Cu(100)-2x2-4l-CO-B-U-1_25-O | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -71.56707903; eV | ||||
12-Mar-2021 | /C-C-coupling Cu(100)-3sqrt2x3sqrt2-COtCOt-2-CO(1) | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -335.65046050; eV | ||||
12-Mar-2021 | /C-C-coupling Cu(100)-3sqrt2x3sqrt2-COtCOt-2-CO(2) | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -335.21472361; eV | ||||
12-Mar-2021 | /C-C-coupling Cu(100)-3sqrt2x3sqrt2-COtCOt-3-CO(1) | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -335.69193609; eV |
Results 41-50 of 221 (Search time: 0.001 seconds).
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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