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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-2311 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -166.62444575; eV | |||
![]() | 8-May-2017 | Cu-2322 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -174.44834022; eV | |||
![]() | 8-May-2017 | Cu-2323 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -173.94051626; eV | |||
![]() | 8-May-2017 | Pd-2-15 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -284.03693037; eV | |||
![]() | 8-May-2017 | Pt-3-13 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -328.50598651; eV | |||
![]() | 8-May-2017 | Pd-4-17 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -276.00369465; eV | |||
![]() | 8-May-2017 | Pd-4-21 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -275.68852608; eV | |||
![]() | 8-May-2017 | Pd-5-42 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -265.45297342; eV | |||
![]() | 8-May-2017 | Pd-2-19 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -276.97349720; eV | |||
![]() | 8-May-2017 | Cu-1401 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -152.61975392; eV |
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- 1569 Big data
- 1569 Bronsted Evans Polanyi
- 1569 ethanol
- 1569 ethylene glycol
- 1569 glycerol
- 1569 Methanol
- 1569 Palladium
- 1569 Poly-alcohols
- 1569 Ruthenium
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- 1569 vasp
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