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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 29-Sep-2025 | /Optimizations/PBE_D3_U/Ovac_subsurface nh3-sno2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -759.98284445; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Ovac_subsurface nh3-mgo | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -391.36324853; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Ovac_subsurface nh3-cao | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -419.03931906; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Ovac_subsurface nh3-bao | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -388.42592639; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Ovac_subsurface nh3-sro | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -395.90843403; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_surface py-iro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1025.90782041; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_surface py-ruo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1070.61228471; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_surface py-bao | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -472.23147886; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_surface py-sro | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -481.65063632; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine so2-iro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -2722.23542274; 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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