Browsing by Subject oxidation
Showing results 1 to 8 of 8
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 23-Oct-2017 | /Subs_Diol/Chelate_Diol_Freq Chelate_Diol_Freq | González Fabra, Joan | ADF; 2016 | Single point Minimum | DFT | TZ2P | - | |||
 | 23-Oct-2017 | /Subs_Diol/Diol Diol | González Fabra, Joan | ADF; 2016 | Geometry optimization Minimum | DFT | TZ2P | - | |||
 | 23-Oct-2017 | /Subs_Diol/Guess_TS Guess_TS | González Fabra, Joan | ADF; 2016 | Single point TS | DFT | TZ2P | - | |||
 | 23-Oct-2017 | /Subs_Diol/Product Product | González Fabra, Joan | ADF; 2016 | Geometry optimization TS | DFT | TZ2P | - | |||
 | 23-Oct-2017 | /Subs_Diol/Scan Scan | González Fabra, Joan | ADF; 2016 | Single point | DFT | TZP | - | |||
 | 23-Oct-2017 | /Subs_Diol/TS_CC TS_CC | González Fabra, Joan | ADF; 2016 | TS | DFT | TZ2P | - | |||
 | 23-Oct-2017 | /Subs_Diol/TS_CC/Freq Freq | González Fabra, Joan | ADF; 2016 | Single point TS | DFT | TZ2P | - | |||
 | 23-Oct-2017 | /Subs_Diol/V_Product V_Product | González Fabra, Joan | ADF; 2016 | Geometry optimization | DFT | TZP | - |