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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/HSE-13-111kp/Pristine h2o-ip-hfo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1444.21968650; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine h2o-ip-sio2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1029.47532872; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine h2o-ip-tio2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1202.26441580; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine h2o-ip-zro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1335.75496338; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine h2o-ip-sno2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -845.00529283; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine na-m-ruo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1002.68107968; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine na-m-iro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -958.50753927; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine na-m-sno2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -830.11639776; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine na-m-zro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1319.46941217; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine na-m-geo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -855.67132974; 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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