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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
21-Sep-2021 | /bulk Li-bulk | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -3.80672077; eV | ||||
21-Sep-2021 | /bulk Cs-bulk | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1.69466436; eV | ||||
21-Sep-2021 | /bulk Mg-bulk | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -3.06759883; eV | ||||
21-Sep-2021 | /bulk Ba-bulk | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -3.80385826; eV | ||||
21-Sep-2021 | /bulk Nd-U-bulk | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -29.73831189; eV | ||||
2-Nov-2021 | /H3O-dissociation Au(111)-3sqrt3x3sqrt3-Li-3H2O-H | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -391.30901059; eV | ||||
28-Sep-2021 | /water-dissociation Au(111)-3sqrt3x3sqrt3-Cs-3H2O-NEB-H2O-diss | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -400.87964955; eV | ||||
2-Nov-2021 | /H3O-dissociation Au(111)-3sqrt3x3sqrt3-Ba-3H2O-NEB-H3O-diss | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -396.47844061; eV | ||||
2-Nov-2021 | /H3O-dissociation Au(111)-3sqrt3x3sqrt3-Nd-3H2O-NEB-H3O-diss | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -396.63757209; eV | ||||
2-Nov-2021 | /H3O-dissociation Au(111)-3sqrt3x3sqrt3-Cs-3H2O-NEB-H3O-diss | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -398.44886533; eV |
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