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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(100)-Te-OH | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -336.62289046; eV | ||||
3-Aug-2018 | Cu(100)-O-SH | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -331.55435379; eV | ||||
3-Aug-2018 | Cu(100)-O-HCOO-bi | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -353.94174527; eV | ||||
3-Aug-2018 | Cu(100)-O-COOH | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -353.81858652; eV | ||||
3-Aug-2018 | Cu(100)-O-XCOOH | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -354.31539017; eV | ||||
3-Aug-2018 | Cu(100)-S-Clean | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | DFT | - | -326.71434346; eV | ||||
3-Aug-2018 | Cu(100)-S-OH | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | DFT | - | -337.74155468; eV | ||||
3-Aug-2018 | Cu(100)-S-O | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | DFT | - | -333.69196269; eV | ||||
3-Aug-2018 | Cu(100)-S-H | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | DFT | - | -330.29246730; eV | ||||
3-Aug-2018 | Cu(100)-S-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 | - | -348.41398566; eV |
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- 268 Carbon dioxide
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- 268 Chalcogens
- 268 Copper
- 268 Electrochemistry
- 268 Formate
- 268 Formic acid
- 268 Heterogeneous catalysis
- 268 Reduction
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- 274 DFT