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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 21-Oct-2016 | /Fe13/Fe13_oxo_CF3CO2(-) HS_S=65_2 | Bandeira, Nuno | ADF; 2014 | Single point | DFT | TZP; DZP | - | |||
 | 21-Oct-2016 | /Fe13/Fe13_oxo_CF3CO2(-) BS_3_S=45_2 | Bandeira, Nuno | ADF; 2014 | Single point | DFT | TZP; DZP | - | |||
 | 21-Oct-2016 | /Fe13/Fe13_oxo_CCl3CO2(-) Fe_octahedral_ZFS | Bandeira, Nuno | Molcas; v8.0.14-09-21 | Single point | CASSCF; RASSI | - | - | |||
 | 12-Dec-2016 | /LuLa LuLa | González Fabra, Joan | ADF; 2013; 01 | Geometry optimization | DFT | TZP; DZP | -27.63030986; Eh | |||
 | 12-Dec-2016 | /Pr2 Pr2 | González Fabra, Joan | ADF; 2013; 01 | Geometry optimization | DFT | TZP; DZP | -27.68585732; Eh | |||
 | 21-Oct-2016 | /Fe13/Fe13_oxo_CCl3CO2(-) BS_1_S=55_2 | Bandeira, Nuno | ADF; 2013; 01 | Single point | DFT | DZP; TZP | - | |||
 | 21-Oct-2016 | /Fe13/Fe13_oxo_CCl3CO2(-) BS_6_S=15_2 | Bandeira, Nuno | ADF; 2013; 01 | Single point | DFT | DZP; TZP | - | |||
 | 21-Oct-2016 | /Fe13/Fe13_oxo_CCl3CO2(-) BS_3_S=45_2 | Bandeira, Nuno | ADF; 2013; 01 | Single point | DFT | DZP; TZP | - | |||
 | 21-Oct-2016 | /Fe13/Fe13_oxo_CCl3CO2(-) HS_S=65_2 | Bandeira, Nuno | ADF; 2013; 01 | Single point | DFT | DZP; TZP | - | |||
 | 21-Oct-2016 | /Fe13/Fe13_oxo_CF3CO2(-) BS_7_S=5_2 | Bandeira, Nuno | ADF; 2014 | Single point | DFT | TZP; DZP | - |
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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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