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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-Sep-2021 | /water-dissociation Au(111)-3sqrt3x3sqrt3-Mg-3H2O-NEB-H2O-diss | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -397.23505812; eV | |||
 | 28-Sep-2021 | /water-dissociation Au(111)-3sqrt3x3sqrt3-Li-2H2O-NEB-H2O-diss | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -387.01346584; eV | |||
 | 29-Sep-2021 | /CO2-protonation Au(111)-3sqrt3x3sqrt3-Nd-3H2O-NEB-CO2-prot | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -406.95030869; eV | |||
 | 29-Sep-2021 | /CO2-protonation Au(111)-3sqrt3x3sqrt3-Ba-3H2O-NEB-CO2-prot | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -407.64965079; eV | |||
 | 28-Sep-2021 | /water-dissociation Au(111)-3sqrt3x3sqrt3-Mg-2H2O-NEB-H2O-diss | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -381.96673874; eV | |||
 | 28-Sep-2021 | /water-dissociation Au(111)-3sqrt3x3sqrt3-Cs-2H2O-NEB-H2O-diss | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -385.19105106; eV | |||
 | 28-Sep-2021 | /water-dissociation Au(111)-3sqrt3x3sqrt3-Ba-3H2O-NEB-H2O-diss | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -398.75121703; eV | |||
 | 28-Sep-2021 | /water-dissociation Au(111)-3sqrt3x3sqrt3-Al-2H2O-NEB-H2O-diss | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -380.94118443; eV | |||
 | 29-Sep-2021 | /CO2-protonation Au(111)-3sqrt3x3sqrt3-Al-3H2O-NEB-CO2-prot | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -405.06968212; eV | |||
 | 29-Sep-2021 | /CO2-protonation Au(111)-3sqrt3x3sqrt3-Li-3H2O-NEB-CO2-prot | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -410.51350784; eV |
Results 31-40 of 43 (Search time: 0.002 seconds).