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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 25-Apr-2024 | /Ag/cluster_calcs/Li/4_H2O 4_4400 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -59.82115707; eV | |||
| 25-Apr-2024 | /Ag/cluster_calcs/Li/4_H2O 4_4600 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -59.82242932; eV | |||
| 25-Apr-2024 | /Ag/cluster_calcs/Li/4_H2O 4_4800 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -59.85222306; 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-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 |