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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 17-Jan-2020 | c2DU_frq | Swart, Marcel | ADF; 2017 | Single point TS | DFT | TZ2P | - | |||
 | 17-Jan-2020 | cC_6Me3TPA_opt | Swart, Marcel | ADF; 2017 | Single point Quild | DFT | TZ2P | - | |||
 | 17-Jan-2020 | cD_6Me2BPP_frq | Swart, Marcel | ADF; 2017 | Single point TS | DFT | TZ2P | - | |||
 | 17-Jan-2020 | c2DU_opt | Swart, Marcel | ADF; 2017 | Geometry optimization Quild | DFT | TZ2P | - | |||
 | 17-Jan-2020 | c3_frq | Swart, Marcel | ADF; 2017 | Single point TS | DFT | TZ2P | - | |||
 | 17-Jan-2020 | cD_6Me2BPP_opt | Swart, Marcel | ADF; 2017 | Single point Quild | DFT | TZ2P | - | |||
 | 17-Jan-2020 | cE_6MeBQPA_frq | Swart, Marcel | ADF; 2017 | Single point TS | DFT | TZ2P | - | |||
 | 17-Jan-2020 | c3_opt | Swart, Marcel | ADF; 2017 | Single point Quild | DFT | TZ2P | - | |||
 | 17-Jan-2020 | cE_6MeBQPA_opt | Swart, Marcel | ADF; 2017 | Single point Quild | DFT | TZ2P | - | |||
 | 17-Jan-2020 | cF_BNBQA_frq | Swart, Marcel | ADF; 2017 | Single point TS | 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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