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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-dis-c-zro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -1299.08976474; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine h2o-dis-t-zro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -2303.90738998; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine h2o-dis-ceo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -641.25576249; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine h2o-dis-zno | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -445.57319199; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine na-m-cao | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -622.30673951; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine na-m-sro | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -865.65981693; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine na-m-mgo | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -519.09066761; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine cl-m-iro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -2705.71949302; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine cl-m-ruo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -1655.82691513; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine cl-m-sno2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -1687.23653308; 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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