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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 29-Sep-2025 | /Single-points/PBE-111kp/Ovac_subsurface h2o-ip-t-zro2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -1467.63487633; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Ovac_subsurface h2o-ip-ceo2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -299.42253665; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Ovac_subsurface h2o-ip-zno | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -217.21116799; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Ovac_surface so2-sno2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -749.91020535; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Ovac_surface so2-zro2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -1225.23534398; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Ovac_surface so2-tio2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -976.16818540; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Ovac_surface-pristine-like h2o-ads-geo2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -766.66127972; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Ovac_surface-pristine-like h2o-ads-hfo2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -1328.57833233; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Ovac_surface-pristine-like h2o-ads-zro2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -1218.98173571; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Ovac_subsurface h2o-dis-b-tio2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -1553.38699917; eV |
Results 102521-102530 of 103542 (Search time: 0.06 seconds).
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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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