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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 20-Jul-2017 | /surfaces In2O3(111)_Ovac2 | Capdevila-Cortada, Marçal | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Geometry optimization | - | - | -1087.97928537; eV | ||||
| 20-Jul-2017 | /surfaces In2O3(111)_Ovac3 | Capdevila-Cortada, Marçal | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Geometry optimization | - | - | -1087.73773017; eV | ||||
| 20-Jul-2017 | /surfaces In2O3(111)_surf | Capdevila-Cortada, Marçal | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Geometry optimization | - | - | -1094.79036657; eV | ||||
| 20-Jul-2017 | /surfaces In2O3(111)_2xOvac1 | Capdevila-Cortada, Marçal | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Geometry optimization | - | - | -1080.05393331; eV | ||||
| 20-Jul-2017 | /surfaces In2O3(111)_2xOvac2 | Capdevila-Cortada, Marçal | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Geometry optimization | - | - | -1080.05476935; eV | ||||
| 20-Jul-2017 | /surfaces In2O3(111)_2xOvac3 | Capdevila-Cortada, Marçal | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Geometry optimization | - | - | -1079.64891643; eV | ||||
| 20-Jul-2017 | /surfaces In2O3(111)_adIn6 | Capdevila-Cortada, Marçal | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Geometry optimization | - | - | -1097.16256061; eV | ||||
| 20-Jul-2017 | /surfaces In2O3(111)_adIn5 | Capdevila-Cortada, Marçal | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Geometry optimization | - | - | -1097.46666015; eV | ||||
| 20-Jul-2017 | /surfaces In2O3(111)_adIn4 | Capdevila-Cortada, Marçal | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Geometry optimization | - | - | -1097.33398756; eV | ||||
| 20-Jul-2017 | /surfaces In2O3(111)_adIn1 | Capdevila-Cortada, Marçal | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Geometry optimization | - | - | -1098.51650407; 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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