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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-cao | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -645.20019554; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine so2-bao | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -1233.64864109; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine so2-mgo | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -540.85526390; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine so2-sro | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -889.16632850; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_surface py-geo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -922.30048186; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_surface py-hfo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1493.56462456; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_surface py-zro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1385.08808259; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_surface py-tio2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1253.61311423; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_surface py-sno2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -897.86640681; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine so2-ruo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -1672.36507462; 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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