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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
12-Aug-2021 | /redCO2 Cu(111)-SnO3-H | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -225.50201652; eV | ||||
12-Aug-2021 | /redCO2 Cu(111)-Clean | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -197.30491366; eV | ||||
12-Aug-2021 | /redCO2 Cu(100)-SnO4-H | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -229.73999798; eV | ||||
12-Aug-2021 | /redCO2 Sn(100)-Clean | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -100.28032059; eV | ||||
10-Dec-2021 | /redCO2 SnO(001)-Sn(100)-AS-1-HCOO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1152.36161624; eV | ||||
10-Dec-2021 | /AIMD SnO2(110)-Sn(100)-AIMD-it-3 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Ab-Initio Molecular Dynamics | DFT | - | -954.92965721; eV | ||||
10-Dec-2021 | /redCO2 SnO(001)-Sn(100)-AS-3-CO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1140.71419358; eV | ||||
10-Dec-2021 | /redCO2 SnO(001)-Sn(100)-AS-2-H | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1128.23024938; eV | ||||
10-Dec-2021 | /AIMD SnO(001)-Sn(100)-AIMD-it-2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Ab-Initio Molecular Dynamics | DFT | - | -1034.22590624; eV | ||||
10-Dec-2021 | /redCO2 SnO(001)-Sn(100)-AS-2-COOH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1151.43181240; eV |
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