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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/Mn_H2O/phonopy/disp_059 disp_059 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -91.60848971; eV | |||
| 20-Jun-2025 | /Mn_proj/Molecules/Mn_H2O/phonopy/disp_016 disp_016 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -91.60675261; eV | |||
| 20-Jun-2025 | /Mn_proj/Molecules/Mn_H2O/phonopy/disp_104 disp_104 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -91.60885781; eV | |||
| 20-Jun-2025 | /Mn_proj/Molecules/Mn_H2O/phonopy/disp_072 disp_072 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -91.60877045; eV | |||
| 20-Jun-2025 | /Mn_proj/Molecules/Mn_H2O/phonopy/disp_015 disp_015 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -91.60708710; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_subsurface slab-a-tio2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1419.25824336; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_subsurface slab-in2o3 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1235.88129348; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_subsurface slab-hfo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1413.98002889; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_subsurface slab-sio2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1000.09160230; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_subsurface slab-ruo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -991.30630096; 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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