Showing results 41 to 60 of 171
< previous
next >
Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
 | 22-Jul-2017 | /L-N2H2/STEP_4 SP_step4_H02_S12g | Angelone, Davide | ADF; 2016 | Single point | DFT | TZ2P | - | | | |
 | 22-Jul-2017 | /L-N2H2/STEP_4 SP_step4_H04_S12g | Angelone, Davide | ADF; 2016 | Single point | DFT | TZ2P | - | | | |
 | 22-Jul-2017 | /L-N2H2/STEP_4 SP_step4_H06_S12g | Angelone, Davide | ADF; 2016 | Single point | DFT | TZ2P | - | | | |
 | 22-Jul-2017 | /L-N2H2/STEP_4_TS45 Freq_TS45e_H02_S12g | Angelone, Davide | ADF; 2014 | Single point TS Quild | DFT | TZ2P | - | | | |
 | 22-Jul-2017 | /L-N2H2/STEP_4_TS45 Freq_TS45e_H04_S12g | Angelone, Davide | ADF; 2014 | Single point TS Quild | DFT | TZ2P | - | | | |
 | 22-Jul-2017 | /L-N2H2/STEP_4_TS45 Freq_TS45e_H06_S12g | Angelone, Davide | ADF; 2013; 01 | Single point TS | DFT | TZ2P | - | | | |
 | 22-Jul-2017 | /L-N2H2/STEP_4_TS45 Freq_TS45i_H02_S12g | Angelone, Davide | ADF; 2014 | Single point TS Quild | DFT | TZ2P | - | | | |
 | 22-Jul-2017 | /L-N2H2/STEP_4_TS45 Freq_TS45i_H04_S12g | Angelone, Davide | ADF; 2014 | Single point TS Quild | DFT | TZ2P | - | | | |
 | 22-Jul-2017 | /L-N2H2/STEP_4_TS45 Freq_TS45i_H06_S12g | Angelone, Davide | ADF; 2013; 01 | Single point TS | DFT | TZ2P | - | | | |
 | 22-Jul-2017 | /L-N2H2/STEP_4_TS45 SP_TS45e_H02_S12g | Angelone, Davide | ADF; 2016 | Single point | DFT | TZ2P | - | | | |
 | 22-Jul-2017 | /L-N2H2/STEP_4_TS45 SP_TS45e_H04_S12g | Angelone, Davide | ADF; 2016 | Single point | DFT | TZ2P | - | | | |
 | 22-Jul-2017 | /L-N2H2/STEP_4_TS45 SP_TS45e_H06_S12g | Angelone, Davide | ADF; 2016 | Single point | DFT | TZ2P | - | | | |
 | 22-Jul-2017 | /L-N2H2/STEP_4_TS45 SP_TS45i_H02_S12g | Angelone, Davide | ADF; 2016 | Single point | DFT | TZ2P | - | | | |
 | 22-Jul-2017 | /L-N2H2/STEP_4_TS45 SP_TS45i_H04_S12g | Angelone, Davide | ADF; 2016 | Single point | DFT | TZ2P | - | | | |
 | 22-Jul-2017 | /L-N2H2/STEP_4_TS45 SP_TS45i_H06_S12g | Angelone, Davide | ADF; 2016 | Single point | DFT | TZ2P | - | | | |
 | 22-Jul-2017 | /L-N2H2/STEP_5 Freq_step5e_H02_S12g | Angelone, Davide | ADF; 2013; 01 | Single point Minimum | DFT | TZ2P | - | | | |
 | 22-Jul-2017 | /L-N2H2/STEP_5 Freq_step5i_H02_S12g | Angelone, Davide | ADF; 2014 | Single point TS Quild | DFT | TZ2P | - | | | |
 | 22-Jul-2017 | /L-N2H2/STEP_5 Freq_step5i_H04_S12g | Angelone, Davide | ADF; 2014 | Single point TS Quild | DFT | TZ2P | - | | | |
 | 22-Jul-2017 | /L-N2H2/STEP_5 Freq_step5i_H06_S12g | Angelone, Davide | ADF; 2014 | Single point TS Quild | DFT | TZ2P | - | | | |
 | 22-Jul-2017 | /L-N2H2/STEP_5 SP_step5e_H02_S12g | Angelone, Davide | ADF; 2016 | Single point | DFT | TZ2P | - | | | |