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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-1-CO(2) | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -335.40977068; eV | |||
 | 12-Mar-2021 | /C-C-coupling Cu(100)-3sqrt2x3sqrt2-CObCOb-1-CO(1) | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -335.89141507; eV | |||
 | 12-Mar-2021 | /CO-frequencies Cu(100)-8x2-14CO-6T8B-88ML | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -441.64106464; eV | |||
 | 12-Mar-2021 | /CO-frequencies Cu(100)-8x2-14CO-8T6B-88ML | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -441.63771690; eV | |||
 | 12-Mar-2021 | /CO-frequencies frq-Cu(100)-6x2-10CO-4T6B-83ML | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -323.30500528; eV | |||
 | 12-Mar-2021 | /CO-frequencies frq-Cu(100)-8x2-14CO-6T8B-88ML | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -440.86025585; eV | |||
 | 12-Mar-2021 | /CO-frequencies frq-Cu(100)-8x2-14CO-8T6B-88ML | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -440.85809034; eV | |||
 | 12-Mar-2021 | /CO-frequencies frq-Cu(100)-6x2-10CO-6T4B-83ML | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -323.31515306; eV | |||
 | 12-Mar-2021 | /electric-field Cu(100)-2x2-CO-B-el-0_40 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -71.87708994; eV | |||
 | 12-Mar-2021 | /CO-frequencies frq-Cu(100)-1x1-CO-B-100ML | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -29.15922032; eV |
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- 1914 Heterogeneous catalysis
- 1745 Electrochemical CO₂ reduction
- 1062 Electrochemistry
- 989 Nickel
- 964 Ruthenium
- 952 C-C coupling
- 949 Electric field
- 924 Adsorption
- 924 Biomass
- 924 Cadmium
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