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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-i04 | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1091.73364700; eV | ||||
| 29-Nov-2021 | /Profiles/Rh-In2O3 Rh-In₂O₃-i03 | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1107.52313838; eV | ||||
| 29-Nov-2021 | /Profiles/Rh-In2O3 Rh-In₂O₃-i09 | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1100.53596147; eV | ||||
| 29-Nov-2021 | /Profiles/Rh-In2O3 Rh-In₂O₃-i06 | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1100.45136309; eV | ||||
| 29-Nov-2021 | /Profiles/Pt-In2O3 Pt-In₂O₃-i19 | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1124.46583906; eV | ||||
| 29-Nov-2021 | /Profiles/Pt-In2O3 Pt-In₂O₃-i25 | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1116.62312056; eV | ||||
| 29-Nov-2021 | /Profiles/Rh-In2O3 Rh-In₂O₃-i04 | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1092.74762145; eV | ||||
| 29-Nov-2021 | /Profiles/Pt-In2O3 Pt-In₂O₃-i35 | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1116.78339699; eV | ||||
| 29-Nov-2021 | /Profiles/Pt-In2O3 Pt-In₂O₃-i33 | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1116.55391844; eV | ||||
| 29-Nov-2021 | /Profiles/Pt-In2O3 Pt-In₂O₃-i22 | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1117.03896590; 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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