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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/HSE-13-111kp/Ovac_surface cl-m-in2o3 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1242.23098540; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_surface cl-m-a-tio2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1425.02408824; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_surface cl-m-geo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -848.66601506; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_surface cl-m-hfo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1420.66504459; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_surface cl-m-sio2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1004.56719227; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine h2o-ip-hfo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -2866.89283717; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine h2o-ip-geo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -1255.30867174; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine h2o-ip-tio2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -1305.58741913; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine h2o-ip-zro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -1917.48694598; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Ovac_subsurface py-sio2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -990.45014252; 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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