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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 18-Jul-2018 | methane | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31g* | -40.4888420983; Eh | ||||
| 10-May-2017 | Ru-CS-TS-H3CO-H2CO_(vacuum) | Garcia-Ratés, Miquel | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Improved Dimer Method | - | - | -449.81209625; eV | ||||
| 8-May-2017 | Pt-4-35 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -318.08663950; eV | ||||
| 8-May-2017 | Pt-4-24 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -317.91827728; eV | ||||
| 8-May-2017 | Ru-35308 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -383.79260822; eV | ||||
| 8-May-2017 | Ru-33221 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -369.58097997; eV | ||||
| 8-May-2017 | Ru-33205 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -369.64013158; eV | ||||
| 8-May-2017 | Ru-33107 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -362.77117446; eV | ||||
| 8-May-2017 | Ru-33102 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -362.84402888; eV | ||||
| 8-May-2017 | Ru-34317 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -380.09300827; 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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