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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
21-Oct-2016 | Pd-Pd2v | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Single point | - | - | -241.27912335; eV | ||||
21-Oct-2016 | gas-ri | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | - | - | -122.91751817; eV | ||||
21-Oct-2016 | gas-xy | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -123.09468551; eV | ||||
21-Oct-2016 | gas-ar | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -123.19900858; eV | ||||
21-Oct-2016 | gas-th | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -99.87392868; eV | ||||
21-Oct-2016 | gas-id | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -146.38252225; eV | ||||
21-Oct-2016 | gas-ma | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -146.21589303; eV | ||||
21-Oct-2016 | gas-ga | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -146.39955427; eV | ||||
21-Oct-2016 | gas-so | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -146.48244823; eV | ||||
21-Oct-2016 | Pd-Pd3v | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Single point | - | - | -542.88436164; eV |
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Date issued
- 1 2017
Calculation type