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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-May-2016 | /empty_capsules_single_point C60_SASA | Serapian, Stefano | ADF; 2013; 01 | Single point | DFT | TZP | - | |||
 | 22-Feb-2020 | TSIII_IVstar | García, Cristina | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LANL2DZ 6-31G(D,P) GENECP | -3021.95141209; Eh | |||
 | 10-May-2016 | /empty_capsules_single_point C70_AAAA | Serapian, Stefano | ADF; 2013; 01 | Single point | DFT | TZP | - | |||
 | 10-May-2016 | /empty_capsules_single_point C70_AASA | Serapian, Stefano | ADF; 2013; 01 | Single point | DFT | TZP | - | |||
 | 10-May-2016 | /empty_capsules_single_point C60_SBSB | Serapian, Stefano | ADF; 2013; 01 | Single point | DFT | TZP | - | |||
 | 30-Jul-2020 | rol3_BrCH2-Pt-HBr-H | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -662.32363925; eV | |||
 | 10-May-2016 | /empty_capsules_single_point C70_AASB | Serapian, Stefano | ADF; 2013; 01 | Single point | DFT | TZP | - | |||
 | 10-May-2016 | /empty_capsules_single_point C70_ABAB | Serapian, Stefano | ADF; 2013; 01 | Single point | DFT | TZP | - | |||
 | 10-May-2016 | /empty_capsules_single_point C70_ABSA | Serapian, Stefano | ADF; 2013; 01 | Single point | DFT | TZP | - | |||
 | 22-Feb-2020 | TSXIV_XV | García, Cristina | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | GENECP | - |
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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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