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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-4-46 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -317.20055984; eV | ||||
| 8-May-2017 | Ru-4-15 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Improved Dimer Method | - | - | -359.31664307; eV | ||||
| 23-Aug-2018 | /ni4p3_ni5p4/c2h6 5 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -883.93133420; eV | ||||
| 22-Jun-2018 | /Gly_13Enol 13enol_a | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | PBE+U | - | -1153.96732633; eV | ||||
| 8-May-2017 | Ru-5-24 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Improved Dimer Method | - | - | -355.80712862; eV | ||||
| 23-Aug-2018 | /ni4p3_ni5p4/c2h6 6 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -883.90520739; eV | ||||
| 22-Jun-2018 | /Gly_13Enol GlyH_b | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | PBE+U | - | -1154.71454144; eV | ||||
| 8-May-2017 | Ru-32207 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -364.97329736; eV | ||||
| 8-May-2017 | Pt-2-24 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -323.95104589; eV | ||||
| 8-May-2017 | Ru-31303 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -368.46853151; eV |
Results 21761-21770 of 104508 (Search time: 0.014 seconds).
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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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