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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
29-Nov-2021 | /Adatoms/Bridge Ru-2-4 | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1101.35727989; eV | ||||
29-Nov-2021 | /Adatoms/Bridge Ru-3-4 | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1101.06262281; eV | ||||
29-Nov-2021 | /Adatoms/Bridge Ru-4-4 | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1100.45019324; eV | ||||
29-Nov-2021 | /Adatoms/Bridge Ru-5-5 | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1100.83084166; eV | ||||
29-Nov-2021 | /Adatoms/Bridge Ru-5-6 | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1101.16548002; eV | ||||
29-Nov-2021 | /Adatoms/Bridge Ru-5-7 | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1100.08313821; eV | ||||
29-Nov-2021 | /Adatoms/Bridge Ru-6-7 | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1100.17585840; eV | ||||
29-Nov-2021 | /Adatoms/Three-fold Ag-1-1-1 | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1096.74792207; eV | ||||
29-Nov-2021 | /Adatoms/Three-fold Ag-1-2-1 | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1096.75854545; eV | ||||
29-Nov-2021 | /Adatoms/Three-fold Ag-1-2-3 | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1096.50274155; eV | ||||
29-Nov-2021 | /Adatoms/Three-fold Ag-2-3-4 | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1096.54202974; eV | ||||
29-Nov-2021 | /Adatoms/Three-fold Ag-4-4-2 | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1095.91088436; eV | ||||
29-Nov-2021 | /Adatoms/Three-fold Ag-4-4-4 | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1096.21792336; eV | ||||
29-Nov-2021 | /Adatoms/Three-fold Ag-5-5-5 | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1095.69078243; eV | ||||
29-Nov-2021 | /Adatoms/Three-fold Ag-5-6-7 | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1095.64080408; eV | ||||
29-Nov-2021 | /Adatoms/Three-fold Au-1-1-1 | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1096.50609642; eV | ||||
29-Nov-2021 | /Adatoms/Three-fold Au-1-2-1 | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1096.03601688; eV | ||||
29-Nov-2021 | /Adatoms/Three-fold Au-1-2-3 | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1096.07688842; eV | ||||
29-Nov-2021 | /Adatoms/Three-fold Au-2-3-4 | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1096.00157223; eV | ||||
29-Nov-2021 | /Adatoms/Three-fold Au-4-4-2 | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1095.98681287; eV |