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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-4-46 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Single point | - | - | -161.44538752; eV | ||||
8-May-2017 | Ru-6-16 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Single point | - | - | -345.54369440; eV | ||||
8-May-2017 | Ru-7-04 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Single point | - | - | -349.02756990; eV | ||||
8-May-2017 | Ru-4-10 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Single point | - | - | -359.41454972; eV | ||||
8-May-2017 | Ru-2-13 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Single point | - | - | -366.33747709; eV | ||||
8-May-2017 | Ru-4-11 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Single point | - | - | -359.47750274; eV | ||||
8-May-2017 | Ru-2-07 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Single point | - | - | -367.17944917; eV | ||||
8-May-2017 | Cu-4-02 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Single point | - | - | -169.09871432; eV | ||||
8-May-2017 | Cu-1-02 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Single point | - | - | -181.00366803; eV | ||||
8-May-2017 | Cu-4-40 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Single point | - | - | -169.94773168; eV |
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- 32 Big data
- 32 Bronsted Evans Polanyi
- 32 ethanol
- 32 ethylene glycol
- 32 glycerol
- 32 Methanol
- 32 Palladium
- 32 Platinum
- 32 Poly-alcohols
- 32 Reaction network
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