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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 2-May-2019 | cat5_TS4antireA_sp | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB97D | - | -2715.9075508; Eh | |||
 | 2-May-2019 | cat5_TS4antireA | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB97D | - | -2715.72448304; Eh | |||
 | 10-May-2016 | /empty_capsules_single_point C76_SBSB | Serapian, Stefano | ADF; 2013; 01 | Single point | DFT | TZP | - | |||
 | 10-May-2016 | /empty_capsules_single_point C76_ABSA | Serapian, Stefano | ADF; 2013; 01 | Single point | DFT | TZP | - | |||
 | 10-May-2016 | /empty_capsules_single_point C84_AASB | Serapian, Stefano | ADF; 2013; 01 | Single point | DFT | TZP | - | |||
 | 10-May-2016 | /empty_capsules_single_point C78_ABAB | Serapian, Stefano | ADF; 2013; 01 | Single point | DFT | TZP | - | |||
 | 10-May-2016 | /empty_capsules_single_point C84_AAAA | Serapian, Stefano | ADF; 2013; 01 | Single point | DFT | TZP | - | |||
 | 10-May-2016 | /empty_capsules_single_point C78_SBSB | Serapian, Stefano | ADF; 2013; 01 | Single point | DFT | TZP | - | |||
 | 2-Aug-2018 | MDsnap_dimer1_3180 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -2220.74263962; eV | |||
 | 22-Feb-2020 | VII | García, Cristina | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GENECP | -3060.29737165; Eh |
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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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