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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-Jul-2022 | /redCO2 Cu(100)-p(3x3)-CO3 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -350.93344029; eV | |||
| 10-Jul-2022 | /redCO2 Cu(100)-p(3x3)-OCHCH2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -356.62482975; eV | |||
| 10-Jul-2022 | /redCO2 Cu(100)-p(3x3)-OCHCH3 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -359.94648833; eV | |||
| 10-Jul-2022 | /redCO2 Cu(100)-p(3x3)-CO2CO2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -366.51079404; eV | |||
| 10-Jul-2022 | /redCO2 Cu(100)-p(3x3)-COCO2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -358.67562846; eV | |||
| 10-Jul-2022 | /redCO2 Cu(100)-p(3x3)-COCOH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -354.52476834; eV | |||
| 10-Jul-2022 | /redCO2 Cu(100)-p(3x3)-COCO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -351.21281159; eV | |||
| 10-Jul-2022 | /redCO2 Cu(100)-p(3x3)-HCO3 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -354.32416016; eV | |||
| 10-Jul-2022 | /redCO2 Cu(100)-p(3x3)-COH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -339.20192437; eV | |||
| 10-Jul-2022 | /redCO2 OD-Cu-297-H | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -1877.94844393; eV |
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- 4109 DFT