Browsing by Author García, Rodrigo
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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
19-May-2016 | Ag-ac+H | García, Rodrigo | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | - | - | -225.08626882; eV | ||||
19-May-2016 | Ag-acetol | García, Rodrigo | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | - | - | -226.61233257; eV | ||||
19-May-2016 | Ag-clean | García, Rodrigo | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | - | - | -163.43650831; eV | ||||
19-May-2016 | Ag-pa | García, Rodrigo | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | - | - | -224.83079151; eV | ||||
19-May-2016 | Ag-ts1 | García, Rodrigo | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | - | - | -224.56855351; eV | ||||
19-May-2016 | Ag-ts2 | García, Rodrigo | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | - | - | -224.09220494; eV | ||||
19-May-2016 | Ag2O-2H | García, Rodrigo | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Geometry optimization | - | - | -348.97961589; eV | ||||
19-May-2016 | Ag2O-ac+H | García, Rodrigo | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | - | - | -404.75680748; eV | ||||
19-May-2016 | Ag2O-acetol | García, Rodrigo | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | - | - | -404.34949381; eV | ||||
19-May-2016 | Ag2O-clean | García, Rodrigo | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | - | - | -340.74979932; eV | ||||
19-May-2016 | Ag2O-H2O | García, Rodrigo | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | - | - | -349.58992242; eV | ||||
19-May-2016 | Ag2O-pa+2H | García, Rodrigo | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | - | - | -404.20316194; eV | ||||
19-May-2016 | Ag2O-ts1 | García, Rodrigo | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | - | - | -403.43886364; eV | ||||
19-May-2016 | Ag2O-ts2 | García, Rodrigo | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | - | - | -403.96231389; eV | ||||
19-May-2016 | Ag2O-ts3 | García, Rodrigo | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | - | - | -347.94806860; eV | ||||
19-May-2016 | Ag2O-vacancy | García, Rodrigo | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | - | - | -335.03055947; eV | ||||
19-May-2016 | AgOx_Ag(111)-2H | García, Rodrigo | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Frequencies | - | - | -194.77313910; eV | ||||
19-May-2016 | AgOx_Ag(111)-H2O | García, Rodrigo | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | - | - | -194.44029098; eV | ||||
19-May-2016 | AgOx_Ag(111)-pa+2H | García, Rodrigo | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Frequencies | - | - | -249.54110745; eV | ||||
19-May-2016 | AgOx_Ag(111)-ts3 | García, Rodrigo | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | - | - | -193.89510415; eV |