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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/Cu/topc topc | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -509.94941846; eV | |||
 | 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/3_Ti_vac/Ag/hollowti hollowti | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -508.74086088; eV | |||
 | 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/3_Ti_vac/Ag/NoH NoH | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -504.50194294; eV | |||
 | 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O14/Fe/topti topti | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -549.48929153; eV | |||
 | 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 | /MXene_paper/Ti3C2O2_calculations/3_Ti_vac/Ag/topo topo | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -508.08925528; eV | |||
 | 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/3_Ti_vac/Pt/topc topc | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -512.95681858; eV | |||
 | 15-Sep-2026 | re-bpy-co3-cl_eq | Apaloo-Messan, Edmond | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | b3lyp | LANL2DZ CC-PVDZ GEN | -1375.0680542; Eh | |||
 | 15-Sep-2026 | re-bpy-co3-cl | Apaloo-Messan, Edmond | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | b3lyp | LANL2DZ CC-PVDZ GEN | -1375.06805419; Eh | |||
 | 15-Sep-2026 | bi_rad_eq | Apaloo-Messan, Edmond | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | b3lyp | CC-PVDZ GEN | -690.2116785; Eh |
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- 748 Reaction mechanisms
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- 684 Homogeneous catalysis
- 529 Copper
- 372 Cross-coupling
- 327 Photocatalysis
- 322 Halides
- 322 Nickel
- 310 C-H activation
- 294 Imine Condensation
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