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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Jun-2025 | /Mn_proj/Molecules/MnO4_2/scan/phonopy/disp_023 disp_023 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -180.61146336; eV | |||
| 20-Jun-2025 | /Mn_proj/Molecules/MnO4_2/scan/phonopy/disp_022 disp_022 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -180.62761471; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Ovac_surface_pristine-like h2-het-b-m-zro2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1952.27065010; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Ovac_surface h2o-dis-cao | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -415.23659012; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Ovac_surface h2o-dis-sro | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -392.51105112; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Ovac_surface h2o-dis-bao | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -385.15047820; eV | |||
| 20-Jun-2025 | /Mn_proj/Molecules/MnO4_2/phonopy/disp_018 disp_018 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -38.19769580; eV | |||
| 20-Jun-2025 | /Mn_proj/Molecules/MnO4_2/phonopy/disp_030 disp_030 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -38.19863100; eV | |||
| 20-Jun-2025 | /Mn_proj/Molecules/MnO4_2/phonopy/disp_015 disp_015 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -38.20149449; eV | |||
| 20-Jun-2025 | /Mn_proj/Molecules/MnO4_2/phonopy/disp_016 disp_016 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -38.19945082; eV |
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- 13599 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4250 Electrochemical CO₂ reduction
- 4232 Conformation analysis
- 4232 N-Oxides
- 3932 Copper
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