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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 29-Nov-2021 | /References CO | Morales-Vidal, Jordi | vasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complex | Geometry optimization | DFT | - | -14.77970402; eV | ||||
| 29-Nov-2021 | /Profiles/Au-In2O3 Au-In₂O₃-i22 | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1113.85974405; eV | ||||
| 29-Nov-2021 | /Profiles/Au-In2O3 Au-In₂O₃-i17 | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1121.91693967; eV | ||||
| 29-Nov-2021 | /Profiles/Au-In2O3 Au-In₂O₃-i23 | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1114.93076249; eV | ||||
| 29-Nov-2021 | /Profiles/Au-In2O3 Au-In₂O₃-i25 | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1114.02953680; eV | ||||
| 29-Nov-2021 | /Profiles/Au-In2O3 Au-In₂O₃-i33 | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1113.94728511; eV | ||||
| 29-Nov-2021 | /Profiles/Au-In2O3 Au-In₂O₃-i34 | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1114.26800079; eV | ||||
| 29-Nov-2021 | /Profiles/Au-In2O3 Au-In₂O₃-i20 | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1120.91747432; eV | ||||
| 29-Nov-2021 | /Profiles/Au-In2O3 Au-In₂O₃-i36 | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1098.44556555; eV | ||||
| 29-Nov-2021 | /References/Bulk-metals Pt-bulk | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -24.38742113; eV |
Results 71021-71030 of 104445 (Search time: 0.043 seconds).
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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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