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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 py-mgo | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -593.21516595; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine py-cao | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -696.40192304; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine nh3-ceo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -646.73082626; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine py-sro | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -939.70905384; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine nh3-zno | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -450.97991554; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_surface co-b-tio2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1909.23614946; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_surface co-m-zro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -2128.36248811; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_surface co-a-tio2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1437.23708882; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_surface co-c-zro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -894.92637624; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_surface co-t-zro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1592.88628017; 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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