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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 h2o-ads-sno2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -754.37586672; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Pristine h2o-ads-bao | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -391.14768593; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Pristine h2o-ads-cao | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -423.75229071; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Pristine h2o-ads-sro | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -399.79858521; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Pristine h2o-ip-m-zro2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -1972.07475226; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Pristine h2o-ip-c-zro2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -834.31307065; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Pristine h2o-ip-b-tio2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -1563.39967086; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Pristine h2o-ip-a-tio2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -1178.64272850; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Pristine h2o-ip-geo2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -774.10078137; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Pristine h2o-ip-in2o3 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -1133.67672191; eV |
Results 100451-100460 of 103542 (Search time: 0.054 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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