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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
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-Apr-2018 | AgOAc | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D | 6-311++G** | -374.471442736; Eh | ||||
19-Apr-2018 | AgOAc_dim | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D | 6-311++G** | -749.016808176; Eh | ||||
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 | ||||
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 | ||||
15-Aug-2020 | /AIMD 4R-ox-U-initial | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Ab-Initio Molecular Dynamics | DFT | - | -1030.45955670; eV | ||||
15-Aug-2020 | /AIMD 4R-red-300-R-final | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Ab-Initio Molecular Dynamics | DFT | - | -1795.73036397; eV | ||||
15-Aug-2020 | /AIMD 4R-red-500-final | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Ab-Initio Molecular Dynamics | DFT | - | - | ||||
15-Aug-2020 | /AIMD 4R-red-500-R-final | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Ab-Initio Molecular Dynamics | DFT | - | -1788.59312355; eV | ||||
16-Feb-2021 | /AIMD AIMD-au-H2O-0-2000-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Ab-Initio Molecular Dynamics | DFT | - | -1400.62315152; eV | ||||
16-Feb-2021 | /AIMD AIMD-au-H2O-CO2-0-1000fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Ab-Initio Molecular Dynamics | DFT | - | -1424.25364991; eV | ||||
16-Feb-2021 | /AIMD AIMD-au-H2O-Cs-0-2000-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Ab-Initio Molecular Dynamics | DFT | - | -1402.49819078; eV |