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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/Pt/NoH NoH | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -553.96570711; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O15/Rh/topti topti | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -559.57341018; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O15/Pt/topti topti | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -558.01726632; 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/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/Rh/topm topm | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -559.51895768; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O15/Au/hollowti hollowti | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -554.37581203; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O15/nometal/NoH NoH | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -545.50406882; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O15/Au/NoH NoH | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -550.19688304; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O15/nometal/topti topti | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -549.28590977; eV |
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