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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/OER/Mn_term/MO MO | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1024.28389446; eV | |||
| 20-Jun-2025 | /Mn_proj/OER/Mn_term/H2/ZPE ZPE | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -6.63216523; eV | |||
| 20-Jun-2025 | /Mn_proj/OER/Mn_term/H2 H2 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -6.77203819; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Ovac_surface-pristine-like h2o-ads-a-tio2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -1553.92060688; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Ovac_surface-pristine-like h2o-ads-in2o3 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -2897.01786581; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Ovac_surface-pristine-like h2o-ads-geo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -1246.15000753; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Ovac_surface-pristine-like h2o-ads-sio2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -1164.85897528; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Ovac_surface nh3-sro | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -872.86906467; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Ovac_surface nh3-mgo | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -525.17460101; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Ovac_surface nh3-cao | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -628.89668875; 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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