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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
21-Jun-2017 | Pd-2323 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -284.07871246; eV | ||||
21-Jun-2017 | Pt-2223 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -321.86102222; eV | ||||
21-Jun-2017 | Pt-1001 | García Muelas, Rodrigo | vasp; 5.3.5; 31Mar14 (build May 13 2015 15:04:06) complex | Geometry optimization | - | - | -291.56901094; eV | ||||
21-Jun-2017 | Ru-2213 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -455.54908555; eV | ||||
21-Jun-2017 | Pt-2601 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -323.54835640; eV | ||||
21-Jun-2017 | Pt-2501 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -319.86144082; eV | ||||
21-Jun-2017 | Zn-2314 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -88.53017439; eV | ||||
21-Jun-2017 | Zn-2313 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -88.06343710; eV | ||||
21-Jun-2017 | Zn-2312 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -89.41963307; eV | ||||
21-Jun-2017 | Pt-2301 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -312.88324877; eV |
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- 924 Adsorption
- 924 Biomass
- 924 Cadmium
- 924 Ethanol
- 924 Ethylene glycol
- 924 Gold
- 924 Hydrogen
- 924 Iridium
- 924 Methanol
- 924 Microkinetic
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