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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/convex_hull_o_coverage/4/Cu/NoH NoH | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -531.71298908; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/convex_hull_o_coverage/4/Co/NoH NoH | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -535.62755578; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/convex_hull_o_coverage/4/Pd/NoH NoH | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -534.27444324; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/convex_hull_o_coverage/2/Ni/NoH NoH | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -511.92765908; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/convex_hull_o_coverage/2/Os/NoH NoH | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -517.60808425; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/convex_hull_o_coverage/2/Au/NoH NoH | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -509.90544750; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/convex_hull_o_coverage/2/Fe/NoH NoH | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -514.52563387; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/convex_hull_o_coverage/2/Ir/NoH NoH | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -515.94493243; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/convex_hull_o_coverage/5/Rh/NoH NoH | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -546.21773389; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/convex_hull_o_coverage/5/Cu/NoH NoH | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -541.40357173; eV |
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- 748 Reaction mechanisms
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- 294 Imine Condensation
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