Browsing by Subject oxidation
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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
22-Jul-2017 | Freq+Energy_O2(triplet)-reactant_S12g | Angelone, Davide | ADF; 2016 | Single point Minimum Quild | DFT | TZ2P | - | ||||
22-Jul-2017 | Freq_extradiol-product_S12g | Angelone, Davide | ADF; 2013; 01 | Single point TS | DFT | TZ2P | - | ||||
22-Jul-2017 | Freq_intradiol-product_S12g | Angelone, Davide | ADF; 2013; 01 | Single point TS | DFT | TZ2P | - | ||||
22-Jul-2017 | /L-N2H2/STEP_0 Freq_step0_H02_S12g | Angelone, Davide | ADF; 2013; 01 | Single point Minimum | DFT | TZ2P | - | ||||
22-Jul-2017 | /L-N2H2/STEP_0 Freq_step0_H04_S12g | Angelone, Davide | ADF; 2013; 01 | Single point Minimum | DFT | TZ2P | - | ||||
22-Jul-2017 | /L-N2H2/STEP_0 Freq_step0_H06_S12g | Angelone, Davide | ADF; 2013; 01 | Single point TS | DFT | TZ2P | - | ||||
22-Jul-2017 | /L-N2H2/STEP_0 SP_step0_H02_S12g | Angelone, Davide | ADF; 2016 | Single point | DFT | TZ2P | - | ||||
22-Jul-2017 | /L-N2H2/STEP_0 SP_step0_H04_S12g | Angelone, Davide | ADF; 2016 | Single point | DFT | TZ2P | - | ||||
22-Jul-2017 | /L-N2H2/STEP_0 SP_step0_H06_S12g | Angelone, Davide | ADF; 2016 | Single point | DFT | TZ2P | - | ||||
22-Jul-2017 | /L-N2H2/STEP_1 Freq_step1_H04_S12g | Angelone, Davide | ADF; 2013; 01 | Single point TS | DFT | TZ2P | - | ||||
22-Jul-2017 | /L-N2H2/STEP_1 Freq_step1_H06_S12g | Angelone, Davide | ADF; 2013; 01 | Single point TS | DFT | TZ2P | - | ||||
22-Jul-2017 | /L-N2H2/STEP_1 Freq_step1_H08_S12g | Angelone, Davide | ADF; 2013; 01 | Single point Minimum | DFT | TZ2P | - | ||||
22-Jul-2017 | /L-N2H2/STEP_1 SP_step1_H04_S12g | Angelone, Davide | ADF; 2016 | Single point | DFT | TZ2P | - | ||||
22-Jul-2017 | /L-N2H2/STEP_1 SP_step1_H06_S12g | Angelone, Davide | ADF; 2016 | Single point | DFT | TZ2P | - | ||||
22-Jul-2017 | /L-N2H2/STEP_1 SP_step1_H08_S12g | Angelone, Davide | ADF; 2016 | Single point | DFT | TZ2P | - | ||||
22-Jul-2017 | /L-N2H2/STEP_2 Freq_step2_H02_S12g | Angelone, Davide | ADF; 2013; 01 | Single point Minimum | DFT | TZ2P | - | ||||
22-Jul-2017 | /L-N2H2/STEP_2 Freq_step2_H04_S12g | Angelone, Davide | ADF; 2013; 01 | Single point Minimum | DFT | TZ2P | - | ||||
22-Jul-2017 | /L-N2H2/STEP_2 Freq_step2_H06_S12g | Angelone, Davide | ADF; 2013; 01 | Single point Minimum | DFT | TZ2P | - | ||||
22-Jul-2017 | /L-N2H2/STEP_2 STEP_2 | Angelone, Davide | ADF; 2016 | Single point | DFT | TZ2P | - | ||||
22-Jul-2017 | /L-N2H2/STEP_2_TS23 Freq_TS23_H02_S12g | Angelone, Davide | ADF; 2013; 01 | Single point TS | DFT | TZ2P | - |