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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 co2-sio2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -1185.30451773; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_surface nh3-t-zro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1597.22599168; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_surface py-cao | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -504.28049941; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_surface py-mgo | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -481.17158521; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_surface nh3-ceo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -356.39080203; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_surface nh3-zno | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -249.89646897; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine co2-c-zro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -1309.30982685; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine co2-t-zro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -2314.46482443; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine co2-ceo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -652.00112754; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine co2-zno | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -455.93140432; 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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