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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 Freq_step5i_M04_S12g | Angelone, Davide | ADF; 2013; 01 | Single point TS | DFT | TZ2P | - | |||
 | 22-Jul-2017 | /L-N2Me2/STEP_0 Freq_step0_M02_S12g | Angelone, Davide | ADF; 2013; 01 | Single point Minimum | DFT | TZ2P | - | |||
 | 22-Jul-2017 | /L-N2Me2/STEP_2 SP_step2_M02_S12g | Angelone, Davide | ADF; 2016 | Single point | DFT | TZ2P | - | |||
 | 22-Jul-2017 | /L-N2Me2/STEP_4 Freq_step4_M06_S12g | Angelone, Davide | - | Single point TS | DFT | TZ2P | - | |||
 | 19-Feb-2018 | /nonenzymatic_rearrangement TS-1_ab_ascorbic_a+ascorbate | Wojdyła, Zuzanna | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | - | - | |||
 | 19-Feb-2018 | /nonenzymatic_rearrangement BI_ab_acetic_a+acetate | Wojdyła, Zuzanna | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | - | - | |||
 | 19-Feb-2018 | /AsqJ_cluster_models cluster_TS-1b | Wojdyła, Zuzanna | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | - | - | |||
 | 19-Feb-2018 | ONIOM_TS-1b | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | ONIOM; B3LYP; AMBER | - | - | |||
 | 28-Jul-2022 | SSMnpdp-TS18b | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UB3LYP | DEF2TZVPP | -2913.5127697; Eh | |||
 | 22-Jul-2017 | /L-N2Me2/STEP_2_TS23 Freq_TS23_M06_S12g | Angelone, Davide | ADF; 2013; 01 | Single point TS | DFT | TZ2P | - |
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- 12 2023