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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)-O-H₂O | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -149.74186696; eV | ||||
3-Aug-2018 | Cu(111)-O-Clean | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -135.12001922; eV | ||||
3-Aug-2018 | Cu(111)-O-OH | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -145.75843604; eV | ||||
3-Aug-2018 | Cu(111)-O-H | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -138.68046151; eV | ||||
3-Aug-2018 | Cu(111)-O-O | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -141.55631206; eV | ||||
3-Aug-2018 | Cu(111)-COOH | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | DFT | - | -154.73984319; eV | ||||
3-Aug-2018 | Cu(111)-O-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 | - | -156.56476641; eV | ||||
3-Aug-2018 | Cu(111)-O-CO₂-η¹(C) | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex | Geometry optimization | DFT | - | -156.83632630; eV | ||||
3-Aug-2018 | Cu(111)-O-HCOO-mono | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -162.14690130; eV | ||||
3-Aug-2018 | Cu(111)-O-HCOO-bi | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -161.12045733; eV |
Results 201-210 of 268 (Search time: 0.002 seconds).
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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
Program name
- 268 vasp
Calculation type
Method
- 268 DFT