Browsing by Author García, Rodrigo
Showing results 21 to 38 of 38
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 19-May-2016 | AgOx_Ag(111)-vac | García, Rodrigo | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | - | - | -179.56190866; eV | |||
 | 19-May-2016 | AgOx_Ag-ac+H | García, Rodrigo | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Frequencies | - | - | -248.25962268; eV | |||
 | 19-May-2016 | AgOx_Ag-acetol | García, Rodrigo | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | - | - | -248.44739862; eV | |||
 | 19-May-2016 | AgOx_Ag-clean | García, Rodrigo | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | - | - | -185.05502566; eV | |||
 | 19-May-2016 | AgOx_Ag-ts1 | García, Rodrigo | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | - | - | -248.07448792; eV | |||
 | 19-May-2016 | AgOx_Ag-ts2 | García, Rodrigo | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | - | - | -247.44746095; eV | |||
 | 11-Feb-2016 | Pd2 | García, Rodrigo | vasp; 5.2.12; 11Nov11 complex | Ab-Initio Molecular Dynamics | - | - | -1072.241146; eV | |||
 | 11-Feb-2016 | Pd4 | García, Rodrigo | vasp; 5.2.12; 11Nov11 complex | Ab-Initio Molecular Dynamics | - | - | -1604.358265; eV | |||
 | 11-Feb-2016 | Pd4c | García, Rodrigo | vasp; 5.2.12; 11Nov11 complex | Ab-Initio Molecular Dynamics | - | - | -1609.755411; eV | |||
 | 11-Feb-2016 | Pd8c | García, Rodrigo | vasp; 5.2.12; 11Nov11 complex | Ab-Initio Molecular Dynamics | - | - | -2674.717874; eV | |||
 | 11-Feb-2016 | Pt2 | García, Rodrigo | vasp; 5.2.12; 11Nov11 complex | Ab-Initio Molecular Dynamics | - | - | -1169.198165; eV | |||
 | 11-Feb-2016 | Pt4 | García, Rodrigo | vasp; 5.2.12; 11Nov11 complex | Ab-Initio Molecular Dynamics | - | - | -1699.682307; eV | |||
 | 11-Feb-2016 | Pt4c | García, Rodrigo | vasp; 5.2.12; 11Nov11 complex | Ab-Initio Molecular Dynamics | - | - | -1705.636112; eV | |||
 | 11-Feb-2016 | Pt8c | García, Rodrigo | vasp; 5.2.12; 11Nov11 complex | Ab-Initio Molecular Dynamics | - | - | -2771.361800; eV | |||
 | 11-Feb-2016 | Ru2 | García, Rodrigo | vasp; 5.2.12; 11Nov11 complex | Ab-Initio Molecular Dynamics | - | - | -1731.773787; eV | |||
 | 11-Feb-2016 | Ru4 | García, Rodrigo | vasp; 5.2.12; 11Nov11 complex | Ab-Initio Molecular Dynamics | - | - | -2262.346995; eV | |||
 | 11-Feb-2016 | Ru4c | García, Rodrigo | vasp; 5.2.12; 11Nov11 complex | Ab-Initio Molecular Dynamics | - | - | -2275.271562; eV | |||
 | 11-Feb-2016 | Ru8c | García, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Ab-Initio Molecular Dynamics | - | - | -3341.83738820; eV |