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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-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-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-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-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 | |||
 | 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-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 | 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-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 | |||
 | 16-Apr-2022 | Au-111-3x3-CO2-H+-el-00-1e | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -182.53107725; eV | |||
 | 16-Apr-2022 | Au-111-3x3-CO2-H+-el-02-1e | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -182.50982611; eV | |||
 | 16-Apr-2022 | Au-111-3x3-CO2-H+-el-04-1e | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -182.77221380; eV | |||
 | 16-Apr-2022 | Au-111-3x3-CO2-H+-el-06-1e | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -183.53874304; eV | |||
 | 16-Apr-2022 | Au-111-3x3-CO2-K+-el-00 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -178.50394733; eV | |||
 | 16-Apr-2022 | Au-111-3x3-CO2-K+-el-00-1e | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -183.06298659; eV | |||
 | 16-Apr-2022 | Au-111-3x3-CO2-K+-el-02-1e | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -183.07968033; eV | |||
 | 16-Apr-2022 | Au-111-3x3-CO2-K+-el-04-1e | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -183.29205490; eV | |||
 | 16-Apr-2022 | Au-111-3x3-CO2-K+-el-06-1e | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -183.73020552; eV | |||
 | 21-Jun-2017 | Au-1111 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -169.35913831; eV | |||
 | 21-Jun-2017 | Au-1112 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -168.72843779; eV | |||
 | 21-Jun-2017 | Au-1121 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -176.86447793; eV |