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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 h2o-ads-iro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -2714.55949710; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine h2o-ads-zro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -1917.30249269; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine h2o-ads-sno2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -1698.35511460; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine h2o-ads-tio2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -1305.53320651; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_surface cl-m-iro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -952.58383357; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_surface cl-m-mgo | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -409.01658003; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_surface cl-m-bao | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -401.17267706; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_surface cl-m-cao | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -432.68189027; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_surface cl-m-sro | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -410.36189055; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine h2o-ip-cao | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -636.39820086; 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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