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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 23-Jul-2018 | /trans2butene/Pt/111/9H C4H9NT | Navarro-Ruiz, Javier; Cornu, Damien | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | DFT | - | -362.82597325; eV | |||
 | 8-May-2017 | Pt-2-28 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -325.99608032; eV | |||
 | 28-Nov-2017 | ol-AuPd-0011 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -178.04163647; eV | |||
 | 30-Apr-2019 | /U_Nb/2_U/3iso 3iso | Petrus, Enric | ADF; 2016 | Geometry optimization | DFT | TZP | - | |||
| 30-Apr-2019 | /U_Nb/3_U/2iso 2iso | Petrus, Enric | ADF; 2016 | Geometry optimization | DFT | TZP | - | |||
| 30-Apr-2019 | /U_Nb/3_U/1iso 1iso | Petrus, Enric | ADF; 2016 | Geometry optimization | DFT | TZP | - | |||
| 30-Apr-2019 | /U_Nb/3_U/3iso 3iso | Petrus, Enric | ADF; 2016 | Geometry optimization | DFT | TZP | - | |||
| 30-Apr-2019 | /U_Nb/2_U/2iso 2iso | Petrus, Enric | ADF; 2016 | Geometry optimization | DFT | TZP | - | |||
| 30-Apr-2019 | /U_Nb/4_U/1iso 1iso | Petrus, Enric | ADF; 2016 | Geometry optimization | DFT | TZP | - | |||
| 30-Apr-2019 | /U_Nb/3_U/4iso 4iso | Petrus, Enric | ADF; 2016 | Geometry optimization | DFT | TZP | - |
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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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