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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 17-Jul-2019 | NiCOD | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | LANL2DZ 6-311G** GEN | -793.391945770; Eh | |||
 | 24-Jan-2020 | /ts/Ag R3 | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -114.06689468; eV | |||
 | 15-Mar-2021 | /011_vacancies 11 | Nikačević, Pavle | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1037.79255967; eV | |||
 | 24-Jan-2020 | /opt_freq/Ru/CH3Br bri | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -316.69191208; eV | |||
 | 10-May-2016 | /free_fullerene_optimisations C60 | Serapian, Stefano | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -19.36451413; Eh | |||
 | 10-May-2016 | /empty_capsules_single_point C78_AASB | Serapian, Stefano | ADF; 2013; 01 | Single point | DFT | TZP | - | |||
 | 10-May-2016 | /empty_capsules_single_point C90_ABSA | Serapian, Stefano | ADF; 2013; 01 | Single point | DFT | TZP | - | |||
 | 10-May-2016 | /empty_capsules_single_point C78_ABSA | Serapian, Stefano | ADF; 2013; 01 | Single point | DFT | TZP | - | |||
 | 10-May-2016 | /empty_capsules_single_point C90_AAAA | Serapian, Stefano | ADF; 2013; 01 | Single point | DFT | TZP | - | |||
 | 10-May-2016 | /empty_capsules_single_point C70_SASA | Serapian, Stefano | ADF; 2013; 01 | Single point | DFT | TZP | - |
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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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