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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 9-Aug-2017 | Pd-1-08-O | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -294.03169545; eV | |||
![]() | 9-Aug-2017 | Cu-1-08-O | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -181.09876491; eV | |||
![]() | 9-Aug-2017 | Pt-1-08-O | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Improved Dimer Method | - | - | -335.29166655; eV | |||
![]() | 9-Aug-2017 | Cu-1-09-O | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Improved Dimer Method | - | - | -181.34706058; eV | |||
![]() | 9-Aug-2017 | Ru-1-08-O | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Improved Dimer Method | - | - | -371.02273300; eV | |||
![]() | 9-Aug-2017 | Ru-1-09-O | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Improved Dimer Method | - | - | -371.03976002; eV | |||
![]() | 9-Aug-2017 | Pt-1-09-O | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Improved Dimer Method | - | - | -335.09220156; eV | |||
![]() | 9-Aug-2017 | Pd-1-09-O | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Improved Dimer Method | - | - | -293.86303802; eV | |||
![]() | 9-Aug-2017 | Pt-3-39-alt | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -320.46864574; eV | |||
![]() | 8-May-2017 | Cu-3-25 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 31 2013 08:47:18) complex | Improved Dimer Method | - | - | -166.36324523; eV |
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