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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-8-02 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Improved Dimer Method | - | - | -139.18313864; eV | |||
![]() | 8-May-2017 | Pd-9-18 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -262.59107848; eV | |||
![]() | 8-May-2017 | Ru-2202 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -339.27710814; eV | |||
![]() | 8-May-2017 | Ru-9-18 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Frequencies | - | - | -339.69151468; eV | |||
![]() | 8-May-2017 | Cu-2121 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -160.97144728; eV | |||
![]() | 8-May-2017 | Ru-9-21 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Frequencies | - | - | -336.07934363; eV | |||
![]() | 8-May-2017 | Ru-5-03 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Improved Dimer Method | - | - | -355.57741308; eV | |||
![]() | 8-May-2017 | Ru-3-33 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Improved Dimer Method | - | - | -362.41646695; 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 | Pt-3-45 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -321.66758618; eV |
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