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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/PBE-111kp/Pristine na-m-zno | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -211.72346012; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Ovac_subsurface nh3-geo2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -771.25780504; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Ovac_subsurface nh3-sio2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -923.39613183; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Ovac_subsurface nh3-in2o3 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -1130.37000175; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Ovac_subsurface nh3-hfo2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -1333.46226877; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Ovac_subsurface nh3-zro2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -1223.61614514; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Pristine na-o-in2o3 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -1121.43131956; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Pristine na-o-geo2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -761.39681307; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Pristine na-o-hfo2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -1325.34644925; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Pristine na-o-sio2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -913.97058545; eV |
Results 101461-101470 of 103529 (Search time: 0.059 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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