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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/Ni-In2O3 Ni-In₂O₃-i03 | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1106.46212368; eV | ||||
| 29-Nov-2021 | /Profiles/Ru-In2O3 Ru-In₂O₃-i02 | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1109.35642009; eV | ||||
| 29-Nov-2021 | /Profiles/Ru-In2O3 Ru-In₂O₃-i03 | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1108.36540481; eV | ||||
| 29-Nov-2021 | /Profiles/Ru-In2O3 Ru-In₂O₃-i04 | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1094.41605557; eV | ||||
| 29-Nov-2021 | /Profiles/Ru-In2O3 Ru-In₂O₃-i05 | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1092.67208154; eV | ||||
| 29-Nov-2021 | /Profiles/Co-In2O3 Co-In₂O₃-i22 | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1116.20684586; eV | ||||
| 29-Nov-2021 | /Profiles/Co-In2O3 Co-In₂O₃-i19 | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1123.14476280; eV | ||||
| 29-Nov-2021 | /Profiles/Co-In2O3 Co-In₂O₃-i35 | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1115.84530781; eV | ||||
| 29-Nov-2021 | /Profiles/Co-In2O3 Co-In₂O₃-i20 | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1123.53458323; eV | ||||
| 29-Nov-2021 | /Profiles/Ni-In2O3 Ni-In₂O₃-i02 | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1106.37202600; 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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