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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-bao | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -1223.86871375; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine na-m-geo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -1242.78347981; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine na-m-sno2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -1685.84207698; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine na-m-hfo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -2852.74642149; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine na-m-zro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -1903.54835009; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine na-m-ruo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -1651.76172398; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine na-m-tio2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -1293.47860543; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine na-m-iro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -2701.90160385; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine na-m-sio2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -1162.42714650; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine na-m-bao | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -1209.64348278; eV |
Results 101921-101930 of 103529 (Search time: 0.102 seconds).
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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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