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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-May-2016 | /single_point_half_capsules C70_AASB_half2 | Serapian, Stefano | ADF; 2013; 01 | Single point | DFT | TZP | - | |||
 | 10-May-2016 | /single_point_half_capsules C70_ABAB_half2 | Serapian, Stefano | ADF; 2013; 01 | Single point | DFT | TZP | - | |||
 | 10-May-2016 | /single_point_half_capsules C70_ABSA_half2 | Serapian, Stefano | ADF; 2013; 01 | Single point | DFT | TZP | - | |||
 | 10-May-2016 | /single_point_half_capsules C70_SBSB_half1 | Serapian, Stefano | ADF; 2013; 01 | Single point | DFT | TZP | - | |||
 | 10-May-2016 | /single_point_half_capsules C70_SASA_half1 | Serapian, Stefano | ADF; 2013; 01 | Single point | DFT | TZP | - | |||
 | 12-Feb-2019 | ss-OsRu-2522 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -544.44140222; eV | |||
 | 12-Feb-2019 | ss-RhPd-2225 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -346.00685948; eV | |||
 | 12-Feb-2019 | ss-PtRh-2521 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -346.89158569; eV | |||
 | 12-Feb-2019 | ss-RhIr-2312 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -390.00154652; eV | |||
 | 12-Feb-2019 | ss-PtCo-2411 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -338.02612019; 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
- 3954 Copper
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