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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 OD-Cu-297-HCOOH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -1905.29848873; eV | |||
| 10-Jul-2022 | /redCO2 OD-Cu-297-H2O | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -1889.22537201; eV | |||
| 10-Jul-2022 | /redCO2 OD-Cu-297-HCO2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -1902.12458998; eV | |||
| 10-Jul-2022 | /redCO2 OD-Cu-297-CO3 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -1904.13486321; eV | |||
| 10-Jul-2022 | /redCO2 OD-Cu-297-CH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -1886.17277713; eV | |||
| 10-Jul-2022 | /redCO2 OD-Cu-297-CO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -1890.29499951; eV | |||
| 10-Jul-2022 | /redCO2 OD-Cu-297-OCHCH2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -1910.74634938; eV | |||
| 10-Jul-2022 | /redCO2 OD-Cu-288-COCOH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -1908.49082392; eV | |||
| 10-Jul-2022 | /redCO2 OD-Cu-288-COCO2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -1912.27111625; eV | |||
| 10-Jul-2022 | /redCO2 OD-Cu-297-HCO3 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -1909.31482814; eV |
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- 2102 Hubbard
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- 1745 Copper
- 1645 Heterogeneous catalysis
- 1510 Bader analysis
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- 1326 Gold
- 1325 Water molecules
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- 4109 DFT