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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-4-12 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Improved Dimer Method | - | - | -359.31027172; eV | |||
![]() | 8-May-2017 | Ru-4-52 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Improved Dimer Method | - | - | -346.73718334; eV | |||
![]() | 8-May-2017 | Ru-3-33 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Improved Dimer Method | - | - | -362.41646695; eV | |||
![]() | 8-May-2017 | Ru-4-36 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Improved Dimer Method | - | - | -359.39844847; eV | |||
![]() | 8-May-2017 | Ru-4-07 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Improved Dimer Method | - | - | -359.75709108; eV | |||
![]() | 8-May-2017 | Ru-2-08 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Improved Dimer Method | - | - | -365.77097287; eV | |||
![]() | 8-May-2017 | Ru-6-10 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Improved Dimer Method | - | - | -351.35972294; 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 |
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- 1569 Methanol
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- 1569 Reaction network