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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-May-2020 | Odes-CuₘOₙ-site-2-sol-off | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex | Geometry optimization | DFT | - | -1807.72347305; eV | |||
 | 5-May-2020 | Odes-CuₘOₙ-site-19-sol-off | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex | Geometry optimization | DFT | - | -1438.80905840; eV | |||
 | 5-May-2020 | 4R-ox-initial | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -1904.64481736; eV | |||
 | 5-May-2020 | pourbaix-4T-red-sol-on | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex | Geometry optimization | DFT | - | -1809.93923220; eV | |||
 | 5-May-2020 | XPS-4R-red-Cu-2p-261 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -2092.97842934; eV | |||
 | 5-May-2020 | XPS-4T-red-O-1s-411 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -1943.26510707; eV | |||
 | 5-May-2020 | XPS-4R-red-O-1s-412 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -1944.25591647; eV | |||
 | 5-May-2020 | XPS-6L-ox-O-1s-489 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -2040.15001873; eV | |||
 | 5-May-2020 | Odes-CuₘOₙ-site-12 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -1957.35885801; eV | |||
 | 5-May-2020 | Odes-CuₘOₙ-site-3 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -1841.87077807; eV |
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Subject
- 646 Electrochemical CO₂ reduction
- 384 Hubbard
- 274 Copper
- 265 Ab initio molecular dynamics
- 240 Ab initio calculations
- 240 Explicit solvation
- 240 Gold
- 239 Cation
- 239 Water molecules
- 238 Heterogeneous catalysis
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Program name
- 1377 vasp
Date issued
- 1 2020
Calculation type
Method
- 1377 DFT