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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
11-Nov-2019 | Complex_4_HS_s12g | Vlahovic, Filip | ADF; 2013; 01 | Single point Quild | DFT | TZ2P | - | ||||
11-Nov-2019 | Complex_2_HS_s12g | Vlahovic, Filip | ADF; 2013; 01 | Single point Quild | DFT | TZ2P | - | ||||
11-Nov-2019 | Complex_13_IS_s12g | Vlahovic, Filip | ADF; 2013; 01 | Single point Quild | DFT | TZ2P | - | ||||
18-Nov-2019 | Ti_d5h_f2 | Vlahovic, Filip | ADF; 2013; 01 | Single point | DFT | TZP | - | ||||
18-Nov-2019 | Ti_d5h_Cp1 | Vlahovic, Filip | ADF; 2013; 01 | Single point | DFT | TZP | - | ||||
18-Nov-2019 | Ti_d5h_Cp2 | Vlahovic, Filip | ADF; 2013; 01 | Single point | DFT | TZP | - | ||||
18-Nov-2019 | Ti_d5h_EDA | Vlahovic, Filip | ADF; 2013; 01 | Single point | DFT | - | - | ||||
18-Nov-2019 | Ti_d5h_Cp2_EDA | Vlahovic, Filip | ADF; 2013; 01 | Single point | DFT | - | - | ||||
11-Nov-2019 | Complex_14_HS_lda | Vlahovic, Filip | ADF; 2013; 01 | Single point Quild | DFT | TZ2P | - | ||||
11-Nov-2019 | Complex_14_HS_pbe | Vlahovic, Filip | ADF; 2013; 01 | Single point Quild | DFT | TZ2P | - |
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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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