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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(111)-Te-Clean | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -133.10080340; eV | |||
 | 3-Aug-2018 | Cu(111)-Te-H | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -136.64216658; eV | |||
 | 3-Aug-2018 | Cu(111)-Te-O | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -139.37373058; eV | |||
 | 3-Aug-2018 | Cu(111)-Te-OH | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -143.84806259; eV | |||
 | 3-Aug-2018 | Cu(111)-Te-H₂O | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -147.78462398; eV | |||
 | 3-Aug-2018 | Cu(111)-Te-CO₂-η²(C_O) | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -154.64110040; eV | |||
 | 3-Aug-2018 | Cu(111)-Te-CO₂-η¹(C) | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex | Geometry optimization | DFT | - | -154.81877940; eV | |||
 | 3-Aug-2018 | Cu(111)-Te-CO | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -148.86804076; eV | |||
 | 3-Aug-2018 | Cu(111)-Te-SH | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -135.41867112; eV | |||
 | 3-Aug-2018 | Cu(111)-Te-HCOO-mono | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -159.96120506; eV |
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Subject
- 268 Carbon dioxide
- 268 Carbon monoxide
- 268 Chalcogens
- 268 Copper
- 268 Electrochemistry
- 268 Formic acid
- 268 Heterogeneous catalysis
- 268 Reduction
- 268 Selectivity switch
Program name
- 268 vasp
Calculation type
Method
- 268 DFT