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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-hom-a-tio2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1193.78104403; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine h2-hom-a-zro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1324.69111681; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine h2-hom-a-mgo | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -420.38560680; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine h2-hom-a-bao | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -412.68549109; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine h2-hom-a-cao | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -444.08681811; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine h2-hom-a-sro | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -421.94631639; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine h2-hom-b-t-zro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1592.24966687; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine h2o-ads-ruo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1018.04121098; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine h2o-ads-iro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -973.72208983; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine h2o-ads-sno2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -845.00739847; 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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