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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 8-May-2017 | Pt-0011 | García Muelas, Rodrigo | vasp; 5.3.5; 31Mar14 (build May 13 2015 15:04:06) complex | Geometry optimization | - | - | -288.99191224; eV | ||||
| 8-May-2017 | Pt-2223 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -321.86102222; eV | ||||
| 8-May-2017 | Pt-2601 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -323.54835640; eV | ||||
| 8-May-2017 | Pt-2111 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -311.71749059; eV | ||||
| 8-May-2017 | Pd-1201 | García Muelas, Rodrigo | vasp; 5.3.5; 31Mar14 (build May 13 2015 15:04:06) complex | Geometry optimization | - | - | -257.53208374; eV | ||||
| 8-May-2017 | Pd-0101 | García Muelas, Rodrigo | vasp; 5.3.5; 31Mar14 (build May 13 2015 15:04:06) complex | Geometry optimization | - | - | -245.33680945; eV | ||||
| 8-May-2017 | Pd-2425 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -288.01949292; eV | ||||
| 8-May-2017 | Pt-2211 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -315.54223776; eV | ||||
| 8-May-2017 | Pd-2401 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -274.26562844; eV | ||||
| 8-May-2017 | Pt-0111 | García Muelas, Rodrigo | vasp; 5.3.5; 31Mar14 (build May 13 2015 15:04:06) complex | Geometry optimization | - | - | -292.86462079; eV |
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Subject
- 13599 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4250 Electrochemical CO₂ reduction
- 4232 Conformation analysis
- 4232 N-Oxides
- 3932 Copper
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