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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/CH3_2 CH3_2 | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -531.85377728; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/3_Ti_vac/Ag/hollowti hollowti | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -508.74086088; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/3_Ti_vac/Ru/NoH NoH | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -512.87403606; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/3_Ti_vac/Ag/NoH NoH | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -504.50194294; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/3_Ti_vac/Ru/topo topo | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -516.07181132; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/3_Ti_vac/Pt/topc topc | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -512.95681858; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/3_Ti_vac/Ag/topo topo | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -508.08925528; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/3_Ti_vac/Ag/topm topm | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -507.99224990; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/3_Ti_vac/Ag/topc topc | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -508.57437895; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/3_Ti_vac/Ru/NoH/co2rr/H3CO/H2COH H2COH | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -539.10519012; eV |
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- 294 Imine Condensation
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