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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
7-Jun-2022 | Au-111-3x3-CO2-el-06 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -180.34574366; eV | ||||
7-Jun-2022 | Au-111-3x3-CO2-el-00-1e | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -46.83360927; eV | ||||
7-Feb-2022 | /energy-references gas-C12H8N2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -154.01890333; eV | ||||
7-Feb-2022 | /energy-references gas-CO2 | Dattila, Federico | vasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complex | Geometry optimization | DFT | - | -22.96215586; eV | ||||
7-Jun-2022 | Au-111-3x3-CO2-el-04-1e | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -46.85516545; eV | ||||
7-Jun-2022 | Au-111-3x3-CO2-el-06-1e | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -46.70835802; eV | ||||
7-Jun-2022 | Au-111-3x3-CO2-el-00 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -179.41839425; eV | ||||
7-Jun-2022 | Au-111-3x3-CO2-el-02 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -179.38190750; eV | ||||
7-Jun-2022 | Au-111-3x3-CO2-el-04 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -179.77045638; eV | ||||
7-Jun-2022 | Au-111-3x3-CO2-el-02-1e | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -46.81980207; eV |
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