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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O15/Rh/topo topo | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -558.94801268; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O15/Pt/topo topo | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -557.72043971; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O15/Pt/topm topm | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -558.59581291; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O15/Pd/topm topm | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -557.14507627; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O14/Ru/hollowti hollowti | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -551.47830731; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O14/Fe/hollowti hollowti | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -549.96128021; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O14/Ni/topti topti | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -546.59848713; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O14/Fe/topti topti | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -549.48929153; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O14/Ru/topti topti | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -551.19113413; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O14/Ru/topo topo | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -550.31376160; eV |
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