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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/O13/Ru/topo topo | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -540.22148933; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O13/Au/topm topm | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -535.15779074; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O13/Ni/topm topm | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -537.20639748; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O13/Au/topo topo | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -533.88661858; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O13/Os/hollowti hollowti | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -543.35448532; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O13/Fe/hollowti hollowti | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -539.87016398; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O13/Ru/topti topti | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -541.40387275; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O13/Os/topti topti | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -543.07311828; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O13/Ru/topm topm | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -541.59523621; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O13/Os/topo topo | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -541.54091628; eV |
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