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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/Ni/topo topo | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -556.64527699; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O15/Ru/topo topo | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -560.46163691; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O15/Ru/hollowti hollowti | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -561.59684241; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O15/Os/hollowti hollowti | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -563.10381966; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O15/Os/NoH NoH | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -558.02826108; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O15/Ru/NoH NoH | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -556.86597064; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O15/Ru/topti topti | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -561.28160931; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O15/Os/topti topti | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -562.77132114; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O15/Ru/topm topm | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -561.41610957; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O15/Os/topm topm | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -563.03682672; eV |
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