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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_TS56 Freq_TS56i_M06_S12g | Angelone, Davide | ADF; 2013; 01 | Single point TS | DFT | TZ2P | - | ||||
22-Jul-2017 | /L-N2Me2/STEP_5_TS56 SP_TS56e_M02_S12g | Angelone, Davide | ADF; 2016 | Single point | DFT | TZ2P | - | ||||
22-Jul-2017 | /L-N2Me2/STEP_5_TS56 SP_TS56e_M04_S12g | Angelone, Davide | ADF; 2016 | Single point | DFT | TZ2P | - | ||||
22-Jul-2017 | /L-N2Me2/STEP_5_TS56 SP_TS56e_M06_S12g | Angelone, Davide | ADF; 2016 | Single point | DFT | TZ2P | - | ||||
22-Jul-2017 | /L-N2Me2/STEP_5_TS56 SP_TS56i_M02_S12g | Angelone, Davide | ADF; 2016 | Single point | DFT | TZ2P | - | ||||
22-Jul-2017 | /L-N2Me2/STEP_5_TS56 SP_TS56i_M04_S12g | Angelone, Davide | ADF; 2016 | Single point | DFT | TZ2P | - | ||||
22-Jul-2017 | /L-N2Me2/STEP_5_TS56 SP_TS56i_M06_S12g | Angelone, Davide | ADF; 2016 | Single point | 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_6 Freq_step6_M04_S12g | Angelone, Davide | ADF; 2014 | Single point Minimum Quild | 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_6 SP_step6_M02_S12g | Angelone, Davide | ADF; 2016 | Single point | DFT | TZ2P | - | ||||
22-Jul-2017 | /L-N2Me2/STEP_6 SP_step6_M04_S12g | Angelone, Davide | ADF; 2016 | Single point | DFT | TZ2P | - | ||||
22-Jul-2017 | /L-N2Me2/STEP_6 SP_step6_M06_S12g | Angelone, Davide | ADF; 2016 | Single point | DFT | TZ2P | - | ||||
23-Jun-2020 | /LackingHydrogenBond H6H_ONIOM_HAT2-C6_noHbond | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | ONIOM; B3LYP; AMBER | DUMMY MIXED | -130.4006465; Eh | ||||
23-Jun-2020 | /LackingHydrogenBond H6H_ONIOM_HAT2-C7_noHbond | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | ONIOM; B3LYP; AMBER | DUMMY MIXED | -134.3905062; Eh | ||||
23-Jun-2020 | /LackingHydrogenBond H6H_ONIOM_P_H_2_noHbond | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | ONIOM; B3LYP; AMBER | DUMMY MIXED | -31.6935534; Eh | ||||
23-Jun-2020 | /LackingHydrogenBond H6H_ONIOM_P_H_noHbond | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | ONIOM; B3LYP; AMBER | DUMMY MIXED | -31.4406945; Eh | ||||
23-Jun-2020 | /LackingHydrogenBond H6H_ONIOM_P_OH-C6_noHbond | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | ONIOM; B3LYP; AMBER | DUMMY MIXED | -104.0388672; Eh | ||||
23-Jun-2020 | /LackingHydrogenBond H6H_ONIOM_P_OH-C7_noHbond | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | ONIOM; B3LYP; AMBER | DUMMY MIXED | -150.9578847; Eh | ||||
23-Jun-2020 | /LackingHydrogenBond H6H_ONIOM_RI-C6_noHbond | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | ONIOM; B3LYP; AMBER | DUMMY MIXED | -125.7553326; Eh |