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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
8-May-2017 | Pd-2-13 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -289.31114802; eV | ||||
8-May-2017 | Pt-4-05 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -324.61343861; eV | ||||
8-May-2017 | Pt-1311 | García Muelas, Rodrigo | vasp; 5.3.5; 31Mar14 (build May 13 2015 15:04:06) complex | Geometry optimization | - | - | -309.06297193; eV | ||||
8-May-2017 | Cu-3-36 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Single point | - | - | -166.16407918; eV | ||||
8-May-2017 | gas-2224 | García Muelas, Rodrigo | vasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complex | Geometry optimization | - | - | -36.90177392; eV | ||||
8-May-2017 | Pt-1112 | García Muelas, Rodrigo | vasp; 5.3.5; 31Mar14 (build May 13 2015 15:04:06) complex | Geometry optimization | - | - | -302.99004817; eV | ||||
8-May-2017 | Pd-1221 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -271.42008742; eV | ||||
8-May-2017 | Pd-3-03 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -287.20906473; eV | ||||
8-May-2017 | Pt-4-30 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -324.04622230; eV | ||||
8-May-2017 | Pt-9-19 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -305.12690139; eV |
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