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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 29-Nov-2021 | /Profiles/Pd-In2O3 Pd-In₂O₃-i34 | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1116.86379516; eV | |||
 | 29-Nov-2021 | /Profiles//Profiles In2O3-clean In₂O₃-i35 | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1117.44090828; eV | |||
 | 29-Nov-2021 | /Profiles//Profiles In2O3-clean In₂O₃-i23 | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1119.75725408; eV | |||
 | 29-Nov-2021 | /Oxygen-vacancy/In2MO3 Ru-1-3v | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1075.40393741; eV | |||
 | 29-Nov-2021 | /Profiles//Profiles In2O3-clean In₂O₃-i21 | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1111.67920823; eV | |||
 | 29-Nov-2021 | /Oxygen-vacancy/In3MbrO5 Pd-1-1-1v | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1091.21875771; eV | |||
 | 29-Nov-2021 | /Oxygen-vacancy/In2MO5 Ru-1-1v | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1091.68969499; eV | |||
 | 29-Nov-2021 | /Adatoms/Three-fold Rh-5-6-7 | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1098.44906193; eV | |||
 | 29-Nov-2021 | /Oxygen-vacancy/In2MO4 Ir-1-2v | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1082.47596061; eV | |||
 | 29-Nov-2021 | /Oxygen-vacancy/In2MO3 Ni-2-3v | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1074.25361207; eV |
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Subject
- 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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