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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 12-Dec-2018 | ts-H-CO2SK | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -161.06277261; eV | |||
 | 3-Aug-2018 | Cu(211)-S-HCOO-bi | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -171.80640061; eV | |||
 | 3-Aug-2018 | Cu(100)-O-H | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -331.16470782; eV | |||
 | 3-Aug-2018 | Cu(111)-H₂O | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | DFT | - | -143.00693092; eV |
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- 268 Carbon dioxide
- 268 Carbon monoxide
- 268 Chalcogens
- 268 Copper
- 268 Electrochemistry
- 268 Formate
- 268 Formic acid
- 268 Heterogeneous catalysis
- 268 Reduction
- 268 Selectivity switch
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- 274 DFT