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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 na-o-iro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -2702.25359913; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine na-o-ruo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -1652.86337543; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine na-o-sno2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -1686.70958473; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine na-o-tio2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -1294.33600474; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine na-o-bao | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -1210.29565379; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine na-o-sro | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -866.25901423; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine na-o-cao | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -622.79164550; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine na-o-m-zro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -3058.63444361; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine na-o-b-tio2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -2066.54818536; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine na-o-c-zro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -1285.66359305; 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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