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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 2-Nov-2021 | /H3O-dissociation Au(111)-3sqrt3x3sqrt3-Li-3H2O-NEB-H3O-diss | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -399.51829664; eV | |||
 | 2-Nov-2021 | /CO2-protonation Au(111)-3sqrt3x3sqrt3-Al-3H2O-COOH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -404.54757359; eV | |||
 | 2-Nov-2021 | /CO2-protonation Au(111)-3sqrt3x3sqrt3-Mg-3H2O-COOH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -405.29503019; eV | |||
 | 2-Nov-2021 | /H3O-dissociation Au(111)-3sqrt3x3sqrt3-Cs-3H2O-H | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -389.47387016; eV | |||
 | 2-Nov-2021 | /H3O-dissociation Au(111)-3sqrt3x3sqrt3-Al-3H2O-H | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -385.59104008; eV | |||
 | 2-Nov-2021 | /CO2-protonation Au(111)-3sqrt3x3sqrt3-Ba-3H2O-COOH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -406.87215781; eV | |||
 | 2-Nov-2021 | /H3O-dissociation Au(111)-3sqrt3x3sqrt3-Mg-3H2O-NEB-H3O-diss | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -395.60269033; eV | |||
 | 2-Nov-2021 | /CO2-protonation Au(111)-3sqrt3x3sqrt3-Cs-3H2O-COOH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -408.56988361; eV | |||
 | 2-Nov-2021 | /H3O-dissociation Au(111)-3sqrt3x3sqrt3-Mg-3H2O-H | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -386.71315195; eV | |||
 | 2-Nov-2021 | /CO2-protonation Au(111)-3sqrt3x3sqrt3-Li-3H2O-COOH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -409.80065982; eV |
Results 11-20 of 43 (Search time: 0.001 seconds).