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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 h2-het-a-cao | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -444.77195214; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine h2-het-a-sro | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -422.77610225; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine so2-m-zro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -2143.31937805; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine so2-t-zro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1609.09309198; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine so2-c-zro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -910.86706084; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine so2-ceo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -365.10187573; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine so2-zno | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -256.61893743; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine h2-het-b-in2o3 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1252.88817252; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine h2-het-b-m-zro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -2129.10205693; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine h2-het-b-a-tio2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1436.80776294; eV |
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Subject
- 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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