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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_CCl3CO2(-) BS_5_S=25_2 | Bandeira, Nuno | ADF; 2013; 01 | Single point | DFT | DZP; TZP | - | |||
 | 21-Oct-2016 | /Fe13/Fe13_oxo_CCl3CO2(-) BS_4_S=35_2 | Bandeira, Nuno | ADF; 2013; 01 | Single point | DFT | DZP; TZP | - | |||
 | 21-Oct-2016 | /Fe13/Fe13_oxo_CCl3CO2(-) BS_2_S=55_2 | Bandeira, Nuno | ADF; 2013; 01 | Single point | DFT | DZP; TZP | - | |||
 | 21-Oct-2016 | /Fe13/Fe13_oxo_CF3CO2(-) BS_1_S=55_2 | Bandeira, Nuno | ADF; 2014 | Single point | DFT | TZP; DZP | - | |||
 | 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_CF3CO2(-) BS_7_S=5_2 | Bandeira, Nuno | ADF; 2014 | Single point | DFT | TZP; DZP | - | |||
 | 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_3_S=45_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 | - |
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- 28 DFT
- 28 Geometry Optimisation
- 28 Homogeneous catalysis
- 28 HSAB
- 28 Huisgen reaction
- 28 Keplerates
- 28 Mo132
- 28 Regioselectivity