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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-May-2022 | /CuAg Cu(111)-3x3-Ag-5-Clean | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -126.41510219; eV | |||
 | 28-May-2022 | /CuAg Cu(111)-3x3-Ag-5-O | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -132.22877075; eV | |||
 | 5-May-2020 | Odes-CuₘOₙ-site-11-sol-on | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex | Geometry optimization | DFT | - | -1918.02389901; eV | |||
 | 28-May-2022 | /CuAg Cu(100)-3x3-Ag-5-OCHCH2-COH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -176.18325921; eV | |||
 | 30-Jun-2020 | i44110b | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -182.29441860; eV | |||
 | 5-May-2020 | Odes-CuₘOₙ-site-14-sol-on | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex | Geometry optimization | DFT | - | -1920.05636477; eV | |||
 | 5-May-2020 | Odes-CuₘOₙ-site-15-sol-on | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex | Geometry optimization | DFT | - | -1920.05636477; eV | |||
 | 5-May-2020 | Odes-CuₘOₙ-site-13-sol-on | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex | Geometry optimization | DFT | - | -1920.05636477; eV | |||
 | 5-May-2020 | Odes-CuₘOₙ-site-12-sol-on | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex | Geometry optimization | DFT | - | -1918.02389901; eV | |||
 | 17-May-2021 | /CO-frequencies frq-Cu(100)-H-bridge-06ML | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -323.99040092; eV |
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- 4109 Electrochemical CO₂ reduction
- 3239 Carbon
- 3031 Pyridinic
- 3031 Pyrrolic
- 3021 Graphene
- 3021 Single Atom Catalyst
- 2971 Nitrogen
- 2449 Explicit solvation
- 2127 Hubbard
- 2051 Copper
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