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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
21-Jun-2017 | Zn-1011 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -68.81477215; eV | ||||
21-Jun-2017 | Pt-1112 | García Muelas, Rodrigo | vasp; 5.3.5; 31Mar14 (build May 13 2015 15:04:06) complex | Geometry optimization | - | - | -302.99004817; eV |
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Subject
- 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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Method
- 268 DFT