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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 3-Aug-2018 | Cu(211)-Te-SH | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -146.75770274; eV | |||
 | 3-Aug-2018 | Cu(211)-Te-HCOO-mono | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -171.35952499; eV | |||
 | 3-Aug-2018 | Cu(211)-Te-HCOO-bi | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -170.92179333; eV | |||
 | 3-Aug-2018 | Cu(211)-Te-XCO₂ | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -165.54724519; eV | |||
 | 3-Aug-2018 | Cu(211)-Te-COOH | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -170.82359036; eV | |||
 | 3-Aug-2018 | Cu(211)-Te-XCOOH | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -169.79704307; eV | |||
 | 3-Aug-2018 | Cu(110)-Clean | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | DFT | - | -103.09683068; eV | |||
 | 3-Aug-2018 | Cu(110)-H | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | DFT | - | -106.58170163; eV |
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- 268 Carbon dioxide
- 268 Carbon monoxide
- 268 Chalcogens
- 268 Copper
- 268 Electrochemistry
- 268 Formate
- 268 Formic acid
- 268 Reduction
- 268 Selectivity switch
Program name
- 268 vasp
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- 268 DFT