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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/r2SCAN-111kp/Pristine so2-zro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -1925.06007521; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine so2-tio2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -1313.00669645; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine so2-sno2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -1705.82131638; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_surface py-b-tio2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1969.97916612; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_surface py-a-tio2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1497.75829342; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_surface py-in2o3 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1315.26290371; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_surface py-sio2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1079.43403221; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine so2-a-tio2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -1571.55806782; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine so2-in2o3 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -2913.37002846; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine so2-geo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -1262.47975896; 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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