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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Jun-2021 | /redCO2 InPd3(100)-H-hollow-sub-In | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -315.05762744; 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 | /surfaces Pd(111)-2In-NSAisland | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -314.45002334; eV | |||
 | 6-Jun-2021 | /surfaces InPd3(110)-In-t | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -449.99090405; eV | |||
 | 6-Jun-2021 | /surfaces Pd(111)-2In-NSA | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -314.75633117; 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 | |||
 | 6-Jun-2021 | /surfaces InPd(111)-In-t | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -95.54019746; eV | |||
 | 6-Jun-2021 | /redCO2 Pd(111)-In-surf-H-fcc-2PdIn | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -325.57862466; eV | |||
 | 6-Jun-2021 | /redCO2 InPd3(100)-COOH-2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -337.86713762; eV | |||
 | 6-Jun-2021 | /redCO2 InPd2(010)-CO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -246.06647932; eV |
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