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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 8-May-2017 | Ru-2-16 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 31 2013 08:47:18) complex | Geometry optimization | - | - | -360.45292212; eV | |||
![]() | 8-May-2017 | Pt-3-19 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -327.91361430; eV | |||
![]() | 8-May-2017 | Pd-4-50 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -269.91063484; eV | |||
![]() | 8-May-2017 | Pd-1-05 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -281.53720794; eV | |||
![]() | 8-May-2017 | Pt-3-02 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -328.92673636; eV | |||
![]() | 8-May-2017 | Pd-3-45 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -280.00445219; eV | |||
![]() | 8-May-2017 | Pt-3-09 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -328.93170861; eV | |||
![]() | 8-May-2017 | Pt-5-13 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -320.52771692; eV | |||
![]() | 8-May-2017 | Pd-5-29 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -271.74669761; eV | |||
![]() | 8-May-2017 | Pd-3-52 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -279.88618573; eV |
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- 1048 Bronsted Evans Polanyi
- 1048 ethylene glycol
- 1048 glycerol
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- 1048 Poly-alcohols
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- 1048 Ruthenium
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- 1048 vasp