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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(110)-S-XCOOH | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | DFT | - | -134.40340301; eV | |||
![]() | 3-Aug-2018 | Cu(110)-Se-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 | - | -130.17351108; eV | |||
![]() | 3-Aug-2018 | Cu(110)-Se-CO₂-η¹(C) | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex | Geometry optimization | DFT | - | -130.48887206; eV | |||
![]() | 3-Aug-2018 | Cu(110)-Se-H₂O | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -123.29267996; eV | |||
![]() | 3-Aug-2018 | Cu(110)-Se-XCO₂ | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -129.12502244; eV | |||
![]() | 3-Aug-2018 | Cu(110)-Se-CO | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -123.87569543; eV | |||
![]() | 3-Aug-2018 | Cu(110)-Se-SH | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -110.93717260; eV | |||
![]() | 3-Aug-2018 | Cu(110)-Se-HCOO-mono | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -135.89494979; eV | |||
![]() | 3-Aug-2018 | Cu(110)-Se-COOH | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -134.87459809; eV | |||
![]() | 3-Aug-2018 | Cu(100)-S-XCO₂ | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -347.70858662; 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