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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 21-Oct-2016 | Pt-th | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -383.40003425; eV | |||
 | 21-Oct-2016 | Pt-so | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -783.41338321; eV | |||
 | 24-Jul-2020 | Mo2O7_0H_B3LYP | Petrus, Enric | ADF; 2019 | Frequencies | B3LYP | TZP | - | |||
 | 21-Oct-2016 | Pt-fu | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -777.15325298; eV | |||
 | 21-Oct-2016 | Pt-ga | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -783.49689850; eV | |||
 | 21-Oct-2016 | Pt-ri | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -760.07014948; eV | |||
 | 21-Oct-2016 | Pt-id | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -783.38503191; eV | |||
 | 21-Oct-2016 | Pt-ma | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -783.27964980; eV | |||
 | 21-Oct-2016 | Pd-so | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -690.16798437; eV | |||
 | 21-Oct-2016 | Pt-er | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -383.36192909; eV |
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