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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
5-May-2020 | 6L-red-CO-site-14 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -1844.31535456; eV | ||||
5-May-2020 | 6L-red-CO-site-13 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -1844.30476746; eV | ||||
5-May-2020 | 4T-red-O-site-11 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -1845.25963816; eV | ||||
5-May-2020 | 4T-red-O-site-5 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -1846.08267014; eV | ||||
5-May-2020 | 6L-red-O-site-13 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -1833.73019802; eV | ||||
5-May-2020 | 4T-red-O-site-7 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -1844.58063445; eV | ||||
5-May-2020 | 6L-red-O-site-12 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -1832.17473416; eV | ||||
5-May-2020 | 4T-red-O-site-9 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -1844.88336056; eV | ||||
5-May-2020 | 4T-red-O-site-6 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -1845.36315348; eV | ||||
28-May-2022 | /CuAg Cu(100)-3x3-Ag-3-CO-CO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -156.38399030; eV |
Results 5571-5580 of 38045 (Search time: 0.01 seconds).
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Subject
- 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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