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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Jun-2021 | /surfaces In(110) | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -77.15887289; eV | |||
 | 6-Jun-2021 | /surfaces Pd(110) | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -232.38052325; eV | |||
 | 6-Jun-2021 | /surfaces In(100) | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -58.27076742; eV | |||
 | 6-Jun-2021 | /redCO2 Pd(111)-In-surf-CO-fcc-2Pd1In-fixed | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -337.53501760; eV | |||
 | 6-Jun-2021 | /redCO2 Pd(111)-In-surf-H-fcc-2Pd1In-fixed | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -324.67362748; eV | |||
 | 6-Jun-2021 | /redCO2_high-coverage Pd(111)-CO-075ML | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -519.40672778; eV | |||
 | 6-Jun-2021 | /redCO2 InPd(110)-H-hollow | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -147.88433162; eV | |||
 | 6-Jun-2021 | /redCO2 InPd(110)-COOH-2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -171.67522151; eV | |||
 | 6-Jun-2021 | /redCO2 InPd2(010)-Clean | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -229.59830414; eV | |||
 | 6-Jun-2021 | /redCO2 InPd(110)-CO-2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -160.98817413; eV |
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