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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 11-Feb-2019 | Zn-0000 | García Muelas, Rodrigo | vasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complex | Geometry optimization | DFT | - | -53.85841374; eV | |||
![]() | 21-Jun-2017 | Zn-0011 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -61.06921578; eV | |||
![]() | 21-Jun-2017 | Zn-0021 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -65.01857516; eV | |||
![]() | 21-Jun-2017 | Zn-0101 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -56.78228462; eV | |||
![]() | 21-Jun-2017 | Zn-0111 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -64.69913529; eV | |||
![]() | 21-Jun-2017 | Zn-0211 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -68.27673781; eV | |||
![]() | 21-Jun-2017 | Zn-1001 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -60.13042737; eV | |||
![]() | 21-Jun-2017 | Zn-1011 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -68.81477215; eV | |||
![]() | 21-Jun-2017 | Zn-1021 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -76.87290603; eV | |||
![]() | 21-Jun-2017 | Zn-1101 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -64.87985214; eV | |||
![]() | 21-Jun-2017 | Zn-1111 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -72.12514951; eV | |||
![]() | 21-Jun-2017 | Zn-1112 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -71.27544648; eV | |||
![]() | 21-Jun-2017 | Zn-1121 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -80.95109711; eV | |||
![]() | 21-Jun-2017 | Zn-1122 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -79.80230683; eV | |||
![]() | 21-Jun-2017 | Zn-1201 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -68.95272603; eV | |||
![]() | 21-Jun-2017 | Zn-1211 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -76.21573386; eV | |||
![]() | 21-Jun-2017 | Zn-1212 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -75.43109270; eV | |||
![]() | 21-Jun-2017 | Zn-1221 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -83.87482614; eV | |||
![]() | 21-Jun-2017 | Zn-1301 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -73.41002875; eV | |||
![]() | 21-Jun-2017 | Zn-1311 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -80.84536937; eV |