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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 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 | |||
 | 10-Dec-2021 | /AIMD SnO2(110)-Sn(100)-AIMD-it-1 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Ab-Initio Molecular Dynamics | DFT | - | -951.71098248; eV | |||
 | 10-Dec-2021 | /redCO2 SnO2(110)-Sn(100)-AS-1-COOH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1093.70963338; eV | |||
 | 10-Dec-2021 | /redCO2 SnO2(110)-Sn(100)-AS-2-HCOO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1094.52112727; eV | |||
 | 10-Dec-2021 | /redCO2 SnO2(110)-Sn(100)-AS-3-H | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1070.44758188; eV | |||
 | 10-Dec-2021 | /redCO2 SnO2(110)-Sn(100)-AS-1-H | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1070.67891417; eV |
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- 2102 Hubbard
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- 1645 Heterogeneous catalysis
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- 4109 DFT