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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-Aug-2025 | /Vacancies-characterization/EPR-structures m-ZrO₂-vac-EPR-silent-PBE | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -443.14287672; eV | |||
| 28-Aug-2025 | /Vacancies-characterization/EPR-structures m-ZrO₂-vac-EPR-active-PBE | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -443.18064451; eV | |||
| 28-Aug-2025 | /In-models/Slabs-In(OH)3-adsorption/Dimers 2In(OH)₃-m-HfO₂ | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1996.76989545; eV | |||
| 28-Aug-2025 | /In-models/Slabs-In(OH)3-adsorption/Dimers 2In(OH)₃-m-ZrO₂ | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1887.65885247; eV | |||
 | 30-May-2024 | /CO3_radical Au111-CO3rad_fix_1H2O | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -613.80992444; eV | |||
 | 30-May-2024 | /CO3_radical Au100-CO3rad_fix_3H2O | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Frequencies | DFT | - | -572.02473867; eV | |||
 | 30-May-2024 | /CO3_radical Au100-CO3rad_fix_2H2O | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Frequencies | DFT | - | -557.25736379; eV | |||
 | 30-May-2024 | /CO3_radical Au111-CO3rad_COfix | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Frequencies | DFT | - | -599.28708845; eV | |||
 | 30-May-2024 | /CO3_radical Au100-CO3rad_rel | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Frequencies | DFT | - | -528.18619818; eV | |||
 | 30-May-2024 | /CO3_radical Au100-CO3rad_COfix | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Frequencies | DFT | - | -527.94755340; eV |
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Subject
- 10601 Heterogeneous catalysis
- 9523 Adsorption
- 9253 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4232 Conformation analysis
- 4232 N-Oxides
- 4163 Electrochemical CO₂ reduction
- 3859 Copper
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