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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_5 Freq_step5i_M04_S12g | Angelone, Davide | ADF; 2013; 01 | Single point TS | DFT | TZ2P | - | ||||
22-Jul-2017 | /L-N2Me2/STEP_0 Freq_step0_M02_S12g | Angelone, Davide | ADF; 2013; 01 | Single point Minimum | DFT | TZ2P | - | ||||
22-Jul-2017 | /L-N2Me2/STEP_2 SP_step2_M02_S12g | Angelone, Davide | ADF; 2016 | Single point | DFT | TZ2P | - | ||||
22-Jul-2017 | /L-N2Me2/STEP_4 Freq_step4_M06_S12g | Angelone, Davide | - | Single point TS | DFT | TZ2P | - | ||||
22-Jul-2017 | /L-N2Me2/STEP_2_TS23 Freq_TS23_M06_S12g | Angelone, Davide | ADF; 2013; 01 | Single point TS | DFT | TZ2P | - | ||||
22-Jul-2017 | /L-N2Me2/STEP_1 Freq_step1_M04_S12g | Angelone, Davide | ADF; 2013; 01 | Single point TS | DFT | TZ2P | - | ||||
22-Jul-2017 | /L-N2Me2/STEP_5 SP_step5e_M02_S12g | Angelone, Davide | ADF; 2016 | Single point | DFT | TZ2P | - | ||||
22-Jul-2017 | /L-N2Me2/STEP_3_TS34 SP_TS34_M02_S12g | Angelone, Davide | ADF; 2016 | Single point | DFT | TZ2P | - | ||||
22-Jul-2017 | /L-N2Me2/STEP_2_TS23 SP_TS23_M02_S12g | Angelone, Davide | ADF; 2016 | Single point | DFT | TZ2P | - | ||||
22-Jul-2017 | SP_intradiol-product_S12g | Angelone, Davide | ADF; 2016 | Single point | DFT | TZ2P | - |
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- 171 Caechol
- 171 Cathecholase
- 171 oxidation