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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
22-Jul-2017 | /L-N2Me2/STEP_6 SP_step6_M06_S12g | Angelone, Davide | ADF; 2016 | Single point | DFT | TZ2P | - | ||||
22-Jul-2017 | SP_extradiol-product_S12g | Angelone, Davide | ADF; 2016 | Single point | DFT | TZ2P | - | ||||
22-Jul-2017 | /L-N2Me2/STEP_4_TS45 Freq_TS45e_M02_S12g | Angelone, Davide | ADF; 2013; 01 | Single point TS | DFT | TZ2P | - | ||||
22-Jul-2017 | /L-N2Me2/STEP_0 Freq_step0_M06_S12g | Angelone, Davide | ADF; 2013; 01 | Single point Minimum | DFT | TZ2P | - | ||||
22-Jul-2017 | /L-N2Me2/STEP_5 Freq_step5e_M04_S12g | Angelone, Davide | ADF; 2014 | Single point TS Quild | DFT | TZ2P | - | ||||
22-Jul-2017 | /L-N2Me2/STEP_6 Freq_step6_M04_S12g | Angelone, Davide | ADF; 2014 | Single point Minimum Quild | DFT | TZ2P | - | ||||
22-Jul-2017 | /L-N2Me2/STEP_5_TS56 SP_TS56i_M02_S12g | Angelone, Davide | ADF; 2016 | Single point | DFT | TZ2P | - | ||||
22-Jul-2017 | /L-N2Me2/STEP_1 SP_step1_M02a_S12g | Angelone, Davide | ADF; 2016 | Single point | DFT | TZ2P | - | ||||
22-Jul-2017 | /L-N2Me2/STEP_5 SP_step5i_M06_S12g | Angelone, Davide | ADF; 2016 | Single point | DFT | TZ2P | - | ||||
22-Jul-2017 | /L-N2Me2/STEP_5 SP_step5i_M04_S12g | Angelone, Davide | ADF; 2016 | Single point | DFT | TZ2P | - |
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Subject
- 171 Caechol
- 171 Cathecholase
- 171 DFT
- 171 oxidation
Method
- 171 DFT