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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/Ru/NoH/co2rr/H2COH H2COH | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -538.83254639; eV | |||
 | 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/3_Ti_vac/Ru/NoH/co2rr/CH2 CH2 | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -527.61404789; eV | |||
 | 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/3_Ti_vac/Ru/NoH/co2rr/CO_3 CO_3 | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -527.61084176; eV | |||
 | 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/3_Ti_vac/Ru/NoH/co2rr/CO_2 CO_2 | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -526.63071189; eV | |||
 | 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/3_Ti_vac/Ru/NoH/co2rr/CH CH | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -523.45746917; eV | |||
 | 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/3_Ti_vac/Ru/NoH/co2rr/CO2 CO2 | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -535.01144173; eV | |||
 | 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/3_Ti_vac/Os/NoH NoH | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -514.20077608; eV | |||
 | 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/3_Ti_vac/Pd/topm topm | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -511.65330141; eV | |||
 | 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O14/Co/topm topm | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -548.30159870; eV | |||
 | 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O14/Ir/hollowti hollowti | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -551.32403582; eV |
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- 748 Reaction mechanisms
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- 684 Homogeneous catalysis
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- 294 Imine Condensation
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