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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/O14/Ir/topo topo | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -549.87036385; eV | |||
| 14-May-2026 | /convex_hull_o_coverage/nometal/5/b b | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -534.13896707; eV | |||
| 14-May-2026 | /convex_hull_o_coverage/nometal/7/b b | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -552.61650605; eV | |||
| 14-May-2026 | /convex_hull_o_coverage/nometal/5/a a | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -536.18351220; eV | |||
| 14-May-2026 | /convex_hull_o_coverage/nometal/7/a a | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -554.72702629; eV | |||
| 14-May-2026 | /convex_hull_o_coverage/nometal/4/b b | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -523.29279433; eV | |||
| 14-May-2026 | /convex_hull_o_coverage/nometal/6/a a | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -546.48891088; eV | |||
| 14-May-2026 | /convex_hull_o_coverage/nometal/6/b b | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -544.87510895; eV | |||
| 14-May-2026 | /convex_hull_o_coverage/nometal/2 2 | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -504.26241576; eV | |||
| 14-May-2026 | /convex_hull_o_coverage/nometal/3 3 | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -515.27528039; eV |
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- 748 Reaction mechanisms
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- 684 Homogeneous catalysis
- 529 Copper
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- 322 Halides
- 322 Nickel
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- 294 Imine Condensation
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