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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_3_TS34 Freq_TS34_M02_S12g | Angelone, Davide | ADF; 2013; 01 | Single point TS | DFT | TZ2P | - | |||
![]() | 22-Jul-2017 | /L-N2Me2/STEP_5 SP_step5i_M02_S12g | Angelone, Davide | ADF; 2016 | Single point | DFT | TZ2P | - | |||
![]() | 22-Jul-2017 | /L-N2Me2/STEP_4 SP_step4_M02_S12g | Angelone, Davide | ADF; 2016 | Single point | DFT | TZ2P | - | |||
![]() | 22-Jul-2017 | Freq_extradiol-product_S12g | Angelone, Davide | ADF; 2013; 01 | Single point TS | DFT | TZ2P | - | |||
![]() | 22-Jul-2017 | /L-N2Me2/STEP_5_TS56 Freq_TS56i_M06_S12g | Angelone, Davide | ADF; 2013; 01 | Single point TS | DFT | TZ2P | - | |||
![]() | 22-Jul-2017 | /L-N2Me2/STEP_6 Freq_step6_M06_S12g | Angelone, Davide | ADF; 2013; 01 | Single point Minimum | DFT | TZ2P | - | |||
![]() | 22-Jul-2017 | /L-N2Me2/STEP_3_TS34 Freq_TS34_M04_S12g | Angelone, Davide | ADF; 2013; 01 | Single point TS | DFT | TZ2P | - | |||
![]() | 22-Jul-2017 | /L-N2Me2/STEP_0 Freq_step0_M04_S12g | Angelone, Davide | ADF; 2013; 01 | Single point Minimum | DFT | TZ2P | - | |||
![]() | 22-Jul-2017 | /L-N2Me2/STEP_1 Freq_step1_M06_S12g | Angelone, Davide | ADF; 2013; 01 | Single point TS | DFT | TZ2P | - | |||
![]() | 22-Jul-2017 | /L-N2Me2/STEP_4_TS45 SP_TS45i_M06_S12g | Angelone, Davide | ADF; 2016 | Single point | DFT | TZ2P | - |
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- 171 Biomimetic
- 171 Cathecholase
- 171 DFT