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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/Os/hollowti hollowti | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -587.23192410; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O_covered/Fe/hollowti hollowti | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -583.55869424; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O_covered/Fe/hollowm hollowm | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -584.61972371; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O_covered/Os/NoH NoH | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -585.64508386; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O_covered/Ir/NoH NoH | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -583.09560047; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O_covered/Fe/NoH NoH | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -582.47488794; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O_covered/Fe/O_m O_m | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -586.58722144; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O_covered/Ir/O_m O_m | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -587.06186985; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O_covered/Fe/O O | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -584.45020124; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O_covered/Ag/NoH/bader/vaspkit.1.5.1/examples/ZnO_optimization ZnO_optimization | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 07 2018 02:38:49) complex | Geometry optimization | DFT | - | -18.25737359; eV |
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