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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 h2-hom-b-ceo2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -301.29472029; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Pristine h2-hom-b-zno | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -218.05576375; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Pristine h2o-ads-mgo | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -397.44327579; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Pristine h2o-ip-ruo2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -919.52442128; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Pristine h2o-ip-iro2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -877.53763679; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Pristine h2o-ip-sno2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -754.37430063; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Pristine h2o-ip-tio2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -980.96545389; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Pristine h2o-ip-cao | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -423.98025305; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Pristine h2o-ip-mgo | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -397.44327579; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Pristine h2o-ip-bao | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -391.82674765; eV |
Results 101371-101380 of 103529 (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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