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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
8-May-2017 | Cu-3-33 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Single point | - | - | -172.46933425; eV | ||||
8-May-2017 | Cu-2324 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -174.42539213; eV | ||||
8-May-2017 | Pt-3-04 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -328.62977490; eV | ||||
8-May-2017 | Pd-2-20 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -277.62214765; eV | ||||
8-May-2017 | Pd-2201 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -266.86794517; eV | ||||
8-May-2017 | Pd-2311 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -277.92419066; eV | ||||
8-May-2017 | Pd-2211 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -273.75691205; eV | ||||
8-May-2017 | Pt-2214 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -315.48224206; eV | ||||
8-May-2017 | Pt-2302 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -312.29616183; eV |
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- 1569 Bronsted Evans Polanyi
- 1569 copper
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- 1569 glycerol
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- 1569 Palladium
- 1569 Platinum
- 1569 Poly-alcohols
- 1569 Ruthenium
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