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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
21-Jun-2017 | Cu-1112 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -189.73696818; eV | ||||
21-Jun-2017 | Cu-1212 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -193.48482048; eV | ||||
21-Jun-2017 | Cu-1011 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -187.21895727; eV | ||||
21-Jun-2017 | Pd-1301 | García Muelas, Rodrigo | vasp; 5.3.5; 31Mar14 (build May 13 2015 15:04:06) complex | Geometry optimization | - | - | -261.43542825; eV | ||||
21-Jun-2017 | Cu-0021 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -182.29713563; eV | ||||
21-Jun-2017 | Ni-2611 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -298.47567774; eV | ||||
21-Jun-2017 | Ni-2222 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -290.18382380; eV | ||||
21-Jun-2017 | Ni-2121 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -286.41287153; eV | ||||
21-Jun-2017 | Ni-2425 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -297.25523726; eV | ||||
21-Jun-2017 | Ni-2122 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -286.17835050; eV |
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- 2493 Methanol
- 2493 Palladium
- 1569 Big data
- 1569 Bronsted Evans Polanyi
- 1569 copper
- 1569 ethanol
- 1569 ethylene glycol
- 1569 glycerol
- 1569 Poly-alcohols
- 1569 Reaction network
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