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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/Au/hollowti hollowti | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -554.37581203; eV | |||
 | 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O15/Ir/hollowti hollowti | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -561.41459477; eV | |||
 | 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O15/Ir/NoH NoH | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -556.58303531; eV | |||
 | 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O15/Au/topti topti | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -554.27263907; eV | |||
 | 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O15/Ir/topti topti | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -561.02319640; eV | |||
 | 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O15/Au/topm topm | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -554.74194675; eV | |||
 | 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O13/Co/hollowti hollowti | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -538.87386038; eV | |||
 | 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O13/Co/topm topm | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -538.89923814; eV | |||
 | 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O13/Co/topo topo | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -537.80060656; eV | |||
 | 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O13/Cu/topti topti | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -534.50843525; 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
- 310 C-H activation
- 294 Imine Condensation
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