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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/3_Ti_vac/Ru/NoH/co2rr/CH CH | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -523.45746917; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/3_Ti_vac/Ru/hollowti hollowti | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -517.51352333; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/3_Ti_vac/Os/hollowti hollowti | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -518.81253880; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/3_Ti_vac/Os/NoH NoH | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -514.20077608; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/3_Ti_vac/Os/topo topo | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -517.56526526; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O14/Pd/hollowti hollowti | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -547.35486504; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O14/Co/hollowti hollowti | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -548.72238614; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O14/Co/topti topti | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -548.24313394; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/3_Ti_vac/Os/topc topc | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -517.44476763; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O14/Pd/topti topti | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -546.94921028; eV |
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