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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 29-Nov-2021 | /Lattice-incorporations/Bulk Rh-TP | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -448.05480814; eV | |||
 | 29-Nov-2021 | /Lattice-incorporations/Bulk Ru-Oh | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -450.38327284; eV | |||
 | 29-Nov-2021 | /Lattice-incorporations/Bulk Ru-TP | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -450.12864712; eV | |||
 | 30-Nov-2022 | /Lattice-incorporations/Bulk t-ZnZrOx-bulk | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1014.56036614; eV | |||
 | 29-Nov-2021 | /Lattice-incorporations/Subsurface Ag-1 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1090.12018510; eV | |||
 | 29-Nov-2021 | /Lattice-incorporations/Subsurface Ag-2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1090.72936654; eV | |||
 | 29-Nov-2021 | /Lattice-incorporations/Subsurface Ag-3 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1090.29655654; eV | |||
 | 29-Nov-2021 | /Lattice-incorporations/Subsurface Ag-4 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1090.42844472; eV | |||
 | 29-Nov-2021 | /Lattice-incorporations/Subsurface Ag-5 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1090.36743384; eV | |||
 | 29-Nov-2021 | /Lattice-incorporations/Subsurface Ag-6 | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1090.47506185; eV | |||
 | 29-Nov-2021 | /Lattice-incorporations/Subsurface Au-1 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1090.62527088; eV | |||
 | 29-Nov-2021 | /Lattice-incorporations/Subsurface Au-2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1091.46290123; eV | |||
 | 29-Nov-2021 | /Lattice-incorporations/Subsurface Au-3 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1090.74900435; eV | |||
 | 29-Nov-2021 | /Lattice-incorporations/Subsurface Au-4 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1090.88478296; eV | |||
 | 29-Nov-2021 | /Lattice-incorporations/Subsurface Au-5 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1090.85704496; eV | |||
 | 29-Nov-2021 | /Lattice-incorporations/Subsurface Au-6 | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1090.95566783; eV | |||
 | 30-Nov-2022 | /Lattice-incorporations/Subsurface c-ZnZrOx-subsurf_s2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -435.02497448; eV | |||
 | 29-Nov-2021 | /Lattice-incorporations/Subsurface Co-1 | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1096.16713971; eV | |||
 | 29-Nov-2021 | /Lattice-incorporations/Subsurface Co-2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1096.26633103; eV | |||
 | 29-Nov-2021 | /Lattice-incorporations/Subsurface Co-3 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1096.40094196; eV |