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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/Pt-In2O3 Pt-In₂O₃-i20 | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1124.17273947; eV | ||||
| 29-Nov-2021 | /Profiles/Rh-In2O3 Rh-In₂O₃-i02 | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1107.93123113; eV | ||||
| 29-Nov-2021 | /Profiles/Pt-In2O3 Pt-In₂O₃-i09 | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1100.70252958; eV | ||||
| 29-Nov-2021 | /Profiles/Pt-In2O3 Pt-In₂O₃-i14 | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1116.32078563; eV | ||||
| 29-Nov-2021 | /Profiles/Pt-In2O3 Pt-In₂O₃-i07 | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1100.75697958; eV | ||||
| 29-Nov-2021 | /Profiles/Pt-In2O3 Pt-In₂O₃-i12 | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1093.22775284; eV | ||||
| 29-Nov-2021 | /Profiles/Pt-In2O3 Pt-In₂O₃-i06 | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1099.65465592; eV | ||||
| 29-Nov-2021 | /Oxygen-vacancy/In3MO3 Ag-O-3v | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1074.72404732; eV | ||||
| 29-Nov-2021 | /Oxygen-vacancy/In3MO3 Ru-O-3v | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1078.37721657; eV | ||||
| 29-Nov-2021 | /Oxygen-vacancy/In2MO4 Pd-1-2v | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1080.29662636; 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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