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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
18-Nov-2019 | Fe_d5d_Cp2 | Vlahovic, Filip | ADF; 2013; 01 | Single point | DFT | TZP | - | ||||
18-Nov-2019 | Fe_d5d_EDA | Vlahovic, Filip | ADF; 2013; 01 | Single point | DFT | - | - | ||||
18-Nov-2019 | Fe_d5h_f2 | Vlahovic, Filip | ADF; 2013; 01 | Single point | DFT | TZP | - | ||||
18-Nov-2019 | Fe_d5d_Cp2_EDA | Vlahovic, Filip | ADF; 2013; 01 | Single point | DFT | - | - | ||||
18-Nov-2019 | Fe_d5h_Cp1 | Vlahovic, Filip | ADF; 2013; 01 | Single point | DFT | TZP | - | ||||
18-Nov-2019 | Fe_d5h_f1 | Vlahovic, Filip | ADF; 2013; 01 | Single point | DFT | TZP | - | ||||
18-Nov-2019 | Ti(P5)22-_D5h | Vlahovic, Filip | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -2.33746071; Eh | ||||
18-Nov-2019 | Fe(Cp)2-_D5h | Vlahovic, Filip | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -4.97078216; Eh | ||||
18-Nov-2019 | Fe(Cp)2-_D5d | Vlahovic, Filip | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -4.96936250; Eh | ||||
18-Nov-2019 | Ti(P5)22-_D5d | Vlahovic, Filip | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -2.32792638; Eh |
Results 211-220 of 509 (Search time: 0.001 seconds).
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Subject
- 189 Cooperative effects
- 189 Lewis acids
- 189 Transition metals
- 171 Biomimetic
- 171 Caechol
- 171 Cathecholase
- 171 DFT
- 171 Molecular orbitals
- 171 Nitrogen activation
- 171 oxidation
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