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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 co-a-tio2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -1564.44703689; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine co-c-zro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -1299.60824019; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine co-t-zro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -2304.57288081; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine co-sio2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -1176.42760132; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine co-ceo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -642.18942538; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine co-zno | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -446.07972172; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_surface co-mgo | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -420.29889827; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_surface co-bao | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -411.88189861; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_surface co-sro | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -420.91769046; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_surface co-cao | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -443.94895515; 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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