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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-3-48 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -321.08018808; eV | ||||
| 8-May-2017 | Pt-4-56 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -317.98232305; eV | ||||
| 8-May-2017 | Ru-35103 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -369.11315023; eV | ||||
| 8-May-2017 | Pt-4-49 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -310.76977056; eV | ||||
| 8-May-2017 | Pt-2-13 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -330.85551838; eV | ||||
| 8-May-2017 | Pt-6-14 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -308.53184280; eV | ||||
| 8-May-2017 | Pd-8-02 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Improved Dimer Method | - | - | -251.65788968; eV | ||||
| 8-May-2017 | Pd-3-39 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -279.61182351; eV | ||||
| 10-May-2017 | Ru-S2W-TS-H3CO-H2CO_(solvated) | Garcia-Ratés, Miquel | vasp; 5.3.3; 18Dez12 (build Aug 29 2016 09:59:29) complex | Geometry optimization | - | - | -484.81505752; eV | ||||
| 10-May-2017 | Pt-CS-TS-H2COH-H2CO_(vacuum) | Garcia-Ratés, Miquel | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -309.12546631; 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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