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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 na-m-tio2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1187.77952436; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine na-m-hfo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1427.73610477; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine na-m-bao | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -405.64493362; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine na-m-sro | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -415.65401566; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine na-o-iro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -958.91407582; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine na-o-tio2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1188.51652458; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine na-o-zro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1319.86117356; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine na-o-sno2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -830.96898619; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine na-o-ruo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1003.87727047; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine na-o-bao | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -406.21022588; 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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