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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/Fe/topc topc | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -514.94637499; eV | |||
 | 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/3_Ti_vac/Ir/topo topo | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -515.68476460; eV | |||
 | 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O15/Co/hollowti hollowti | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -558.90607599; eV | |||
 | 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O15/Co/NoH NoH | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -554.37413473; eV | |||
 | 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O15/Co/topo topo | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -558.09460813; eV | |||
 | 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O15/Pd/hollowti hollowti | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -557.42893050; eV | |||
 | 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O15/Pd/NoH NoH | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -552.93975945; eV | |||
 | 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O15/Pd/topm topm | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -557.14507627; eV | |||
 | 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O15/Pd/topo topo | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -556.64864113; eV | |||
 | 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O15/Rh/hollowti hollowti | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -559.90539251; eV |
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- 748 Reaction mechanisms
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