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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-Feb-2019 | K_AdCN | Lledó, Agustí | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RPM6 | - | - | |||
 | 28-Jul-2022 | KIE_RC_S1 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UB3LYP | DEF2TZVPP | -4883.5405296; Eh | |||
 | 28-Jul-2022 | KIE_RC_S2 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UB3LYP | DEF2TZVPP | -4883.5243857; Eh | |||
 | 28-Jul-2022 | KIE_TS_carb-S1 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UB3LYP | DEF2SVP | -3974.64865664; Eh | |||
 | 28-Jul-2022 | KIE_ts_oxo_S1 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UB3LYP | DEF2SVP | -4879.60256632; Eh | |||
 | 13-May-2021 | kite | lopez, ricard | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | - | |||
 | 27-Sep-2021 | KO2m_freq | D’Amore, Lorenzo | ADF; | Single point | BP86 | TZP; DZP | - | |||
 | 27-Sep-2021 | KO2m_tddft | D’Amore, Lorenzo | ADF; | Single point | S12g-x PBEc | TZ2P | - | |||
 | 27-Sep-2021 | KO2mT_freq | D’Amore, Lorenzo | ADF; | Single point | BP86 | TZP; DZP | - | |||
 | 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 | - |