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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 InPd(110)-H | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -148.50123907; eV | |||
 | 6-Jun-2021 | /redCO2 In(001)-COOH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -139.54776688; eV | |||
 | 6-Jun-2021 | /redCO2 In(001)-CO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -128.50596859; eV | |||
 | 6-Jun-2021 | /redCO2 Pd(111)-In-surf-COOH-top-Pd-adjIn-O-top-In | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -348.26106661; eV | |||
 | 6-Jun-2021 | /redCO2 Pd(111)-In-surf-COOH-top-In | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -346.92956023; eV | |||
 | 6-Jun-2021 | /redCO2 Pd(111)-In-surf-H-hcp-2Pd1In | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -325.62097878; eV | |||
 | 6-Jun-2021 | /redCO2 Pd(111)-In-surf-H-fcc-3Pd-1 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -325.62638236; eV | |||
 | 6-Jun-2021 | /redCO2 Pd(111)-In-surf-CO-fcc-3Pd-fixed-surface | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -338.53386950; 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 Pd(111)-In-surf-H-fcc-2Pd1In-fix-surf | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -324.77322456; eV |
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