Search
Add filters:
Use filters to refine the search results.
Item hits:
Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 22-Jul-2017 | /L-N2Me2/STEP_4_TS45 Freq_TS45i_M02_S12g | Angelone, Davide | ADF; 2013; 01 | Single point TS | DFT | TZ2P | - | |||
![]() | 22-Jul-2017 | /L-N2Me2/STEP_5_TS56 Freq_TS56i_M04_S12g | Angelone, Davide | ADF; 2013; 01 | Single point TS | DFT | TZ2P | - | |||
![]() | 22-Jul-2017 | /L-N2Me2/STEP_5 Freq_step5i_M06_S12g | Angelone, Davide | ADF; 2013; 01 | Single point Minimum | DFT | TZ2P | - | |||
![]() | 22-Jul-2017 | /L-N2Me2/STEP_6 Freq_step6_M02_S12g | Angelone, Davide | ADF; 2013; 01 | Single point Minimum | DFT | TZ2P | - | |||
![]() | 22-Jul-2017 | /L-N2Me2/STEP_4_TS45 SP_TS45e_M02_S12g | Angelone, Davide | ADF; 2016 | Single point | DFT | TZ2P | - | |||
![]() | 22-Jul-2017 | /L-N2Me2/STEP_4 Freq_step4_M04_S12g | Angelone, Davide | ADF; 2014 | Single point Minimum | DFT | TZ2P | - | |||
![]() | 22-Jul-2017 | /L-N2Me2/STEP_4_TS45 Freq_TS45i_M06_S12g | Angelone, Davide | ADF; 2013; 01 | Single point TS | DFT | TZ2P | - | |||
![]() | 22-Jul-2017 | /L-N2Me2/STEP_5 Freq_step5e_M02_S12g | Angelone, Davide | ADF; 2013; 01 | Single point TS | DFT | TZ2P | - | |||
![]() | 22-Jul-2017 | /L-N2Me2/STEP_3 Freq_step3_M06_S12g | Angelone, Davide | ADF; 2013; 01 | Single point Minimum | DFT | TZ2P | - | |||
![]() | 22-Jul-2017 | /L-N2Me2/STEP_2_TS23 Freq_TS23_M02_S12g | Angelone, Davide | ADF; 2013; 01 | Single point TS | DFT | TZ2P | - |
Results 21-30 of 171 (Search time: 0.0 seconds).
Discover
Subject
- 171 Caechol
- 171 Cathecholase
- 171 oxidation
Method
- 171 DFT