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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 InPd2(010)-CO-hollow-sub-In | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -246.13377711; eV | |||
 | 6-Jun-2021 | /redCO2 Pd(111)-In-surf-CO-fcc-2Pd-In | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -338.54342341; eV | |||
 | 6-Jun-2021 | /redCO2 InPd3(100)-H-hollow | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -315.44743307; eV | |||
 | 6-Jun-2021 | /redCO2 InPd2(010)-H | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -233.46725073; eV | |||
 | 6-Jun-2021 | /redCO2 InPd(110)-CO-3 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -160.98815801; eV | |||
 | 21-May-2021 | /bulk In-bulk | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -5.11868089; eV | |||
 | 6-Jun-2021 | /surfaces Pd(111)-2In-surf | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -315.01955597; eV | |||
 | 6-Jun-2021 | /surfaces InPd2(010) | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -218.72843205; eV | |||
 | 6-Jun-2021 | /surfaces Pd(111) | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -315.62875629; eV | |||
 | 6-Jun-2021 | /redCO2 Pd(111)-In-surf-H-fcc-3Pd-fix-surf | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -325.59330762; eV |
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