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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)-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)-In-surf-CO-hcp-2Pd1In | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -338.56142421; eV | |||
![]() | 6-Jun-2021 | /redCO2 InPd2(010)-COOH-2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -256.18618930; eV | |||
![]() | 6-Jun-2021 | /redCO2 InPd(110)-CO-hollow | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -160.20523132; eV | |||
![]() | 21-May-2021 | /bulk InPd-bulk | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -8.79267384; eV | |||
![]() | 6-Jun-2021 | /surfaces Pd(111)-In-NSA | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -315.31016660; eV | |||
![]() | 6-Jun-2021 | /surfaces InPd3(100) | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -300.27924564; eV | |||
![]() | 6-Jun-2021 | /redCO2 In(001)-Clean | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -113.52104661; eV | |||
![]() | 21-May-2021 | /bulk InPd3-bulk | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -80.34400707; eV | |||
![]() | 6-Jun-2021 | /redCO2 Pd(111)-In-surf-CO-fcc-2Pd1In-fixed-surface | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -336.77622114; eV |
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