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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/Ag/hollowti hollowti | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -553.69535443; eV | |||
 | 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O15/Ag/NoH NoH | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -549.56736596; eV | |||
 | 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O15/Ag/topo topo | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -553.13962392; eV | |||
 | 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O15/Ag/topm topm | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -553.48379389; eV | |||
 | 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O15/Ag/topti topti | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -553.62198960; eV | |||
 | 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O15/Ni/NoH NoH | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -552.92826827; eV | |||
 | 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O15/Ni/topo topo | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -556.64527699; eV | |||
 | 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O15/Os/topo topo | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -561.73704196; eV | |||
 | 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O15/Fe/NoH NoH | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -555.39618926; eV | |||
 | 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O15/Fe/topo topo | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -559.08998806; eV |
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