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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 1-Feb-2024 | /Ag/111/no_cation/COOH opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -119.82594252; eV | |||
| 1-Feb-2024 | /Ag/111/no_cation/COOH sol_vs37_of | Seemakurthi, Ranga Rohit | vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex | Single point | DFT | - | -119.83654876; eV | |||
| 1-Feb-2024 | /Ag/111/no_cation/H_ freq | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -94.90325912; eV | |||
| 1-Feb-2024 | /Ag/111/no_cation/H_ opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -97.25556621; eV | |||
| 1-Feb-2024 | /Ag/111/no_cation/H_ sol_vs37_of | Seemakurthi, Ranga Rohit | vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex | Single point | DFT | - | -97.25507031; eV | |||
| 1-Feb-2024 | /Ag/111/no_cation/H_ sol_vs37_on | Seemakurthi, Ranga Rohit | vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex | Geometry optimization | DFT | - | -97.23041169; eV | |||
| 1-Feb-2024 | /Ag/111/no_cation/slab opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -94.09098956; eV | |||
| 1-Feb-2024 | /Ag/111/no_cation/slab sol_vs37_of | Seemakurthi, Ranga Rohit | vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex | Single point | DFT | - | -94.14541242; eV | |||
| 1-Feb-2024 | /Ag/111/no_cation/slab sol_vs37_on | Seemakurthi, Ranga Rohit | vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex | Single point | DFT | - | -94.18484402; 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 |