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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 Pd(111)-In-Pd-In | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -315.03664562; eV | ||||
6-Jun-2021 | /surfaces Pd(111)-In-surf | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -315.43254399; eV | ||||
6-Jun-2021 | /redCO2_high-coverage Pd(111)-In-surf-CO-075ML | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -517.79747260; 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 | /surfaces Pd(111)-1In-surf-1In-NSA | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -314.86573046; eV | ||||
6-Jun-2021 | /redCO2 Pd(111)-CO-fcc-fixed-surf | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -338.58416678; eV | ||||
6-Jun-2021 | /redCO2 InPd3(100)-CO-hollow-sub-In | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -327.89179706; eV | ||||
6-Jun-2021 | /redCO2 Pd(111)-In-surf-CO-fcc-3Pd-1 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -338.56220931; eV | ||||
6-Jun-2021 | /redCO2 InPd3(100)-CO-hollow-sub-Pd | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -328.35450829; eV | ||||
6-Jun-2021 | /redCO2 Pd(111)-COOH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -348.23227182; eV |
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