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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 8-May-2017 | Cu-4-52 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Improved Dimer Method | - | - | -155.46403616; eV | ||||
| 8-May-2017 | Cu-1-07 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 31 2013 08:47:18) complex | Improved Dimer Method | - | - | -174.74386775; eV | ||||
| 8-May-2017 | Cu-3-41 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 31 2013 08:47:18) complex | Improved Dimer Method | - | - | -159.48471569; eV | ||||
| 8-May-2017 | Cu-3-48 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 31 2013 08:47:18) complex | Improved Dimer Method | - | - | -166.38728815; eV | ||||
| 8-May-2017 | Cu-3-43 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 31 2013 08:47:18) complex | Improved Dimer Method | - | - | -159.62696627; eV | ||||
| 8-May-2017 | gas-1221 | García Muelas, Rodrigo | vasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complex | Geometry optimization | - | - | -29.89603932; eV | ||||
| 8-May-2017 | gas-2425 | García Muelas, Rodrigo | vasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complex | Geometry optimization | - | - | -45.33798069; eV | ||||
| 8-May-2017 | Cu-3-52 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Improved Dimer Method | - | - | -165.55527558; eV | ||||
| 8-May-2017 | Cu-5-12 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Improved Dimer Method | - | - | -164.82310069; eV | ||||
| 8-May-2017 | Cu-6-19 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Improved Dimer Method | - | - | -147.18015926; 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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