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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/O_covered/nometal/hollowm hollowm | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -572.97998890; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O_covered/nometal/vacancy vacancy | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -573.34337802; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O_covered/Ni/hollowm hollowm | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -580.66117037; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O_covered/Ni/NoH NoH | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -578.60947815; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O_covered/Au/NoH NoH | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -574.24805514; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O_covered/Ni/O_m O_m | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -582.72095402; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O_covered/Ni/O O | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -580.48138559; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O14/Au/hollowti hollowti | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -544.74613090; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O14/Os/hollowti hollowti | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -553.18560121; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O14/Au/topti topti | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -544.43874598; eV |
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