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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 nh3-in2o3 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -2910.11390654; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine nh3-a-tio2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -1569.43863669; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine nh3-geo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -1260.68345777; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine nh3-hfo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -2871.99299228; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine nh3-sio2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -1181.86362113; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_surface co-in2o3 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1254.38154740; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_surface co-geo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -860.36540597; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_surface co-sio2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1017.22846969; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_surface co-hfo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1432.75850423; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine py-geo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -1316.15500415; 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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