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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine h2o-ip-ceo2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -308.59660626; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine h2o-dis-ruo2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -914.54378933; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine h2o-dis-iro2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -869.53608390; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine h2o-ip-zno | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -227.79141949; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine h2o-dis-bao | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -394.11614497; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine h2o-dis-mgo | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -396.63199665; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine h2o-dis-sro | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -401.80287707; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine h2o-dis-cao | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -425.03998275; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Ovac_surface_pristine-like h2-het-a-m-zro2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1952.15326638; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Ovac_surface_pristine-like h2-het-a-t-zro2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1458.34279459; 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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