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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 27-Mar-2024 | /isotope-exchange frq-OD-Cu-277-OCHCH2-C12 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -1910.20093031; eV | |||
| 27-Mar-2024 | /isotope-exchange frq-OD-Cu-255-OCHCH3-C13 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -1914.36559246; eV | |||
| 27-Mar-2024 | /isotope-exchange frq-OD-Cu-261-OCHCH3-C13 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -1914.36788571; eV | |||
| 27-Mar-2024 | /isotope-exchange frq-OD-Cu-287-OCHCH2-C13 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -1910.72939619; eV | |||
| 27-Mar-2024 | /isotope-exchange frq-OD-Cu-255-OCHCH2-C12 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -1910.92005901; eV | |||
| 27-Mar-2024 | /isotope-exchange frq-OD-Cu-263-OCHCH3-C13 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -1913.89838333; eV | |||
| 27-Mar-2024 | /isotope-exchange frq-OD-Cu-261-OCHCH2-C12 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -1910.74910392; eV | |||
| 27-Mar-2024 | /isotope-exchange frq-OD-Cu-287-OCHCH3-C12 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -1914.26045023; eV | |||
| 27-Mar-2024 | /isotope-exchange frq-OD-Cu-254-OCHCH3-C12 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -1914.31097842; eV | |||
| 27-Mar-2024 | /isotope-exchange frq-OD-Cu-263-OCHCH2-C12 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -1909.84694248; eV |
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- 4109 Electrochemical CO₂ reduction
- 2449 Explicit solvation
- 2127 Hubbard
- 1782 Copper
- 1646 Heterogeneous catalysis
- 1560 Alkali cation
- 1511 Bader analysis
- 1390 Cation
- 1334 Ab initio molecular dynamics
- 1326 Gold
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