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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_M02_S12g | Angelone, Davide | ADF; 2013; 01 | Single point TS | DFT | TZ2P | - | |||
 | 30-Oct-2017 | M1_Orca | Borowski, Tomasz | Orca; 3.0.2; RELEASE | Single point | DFT | SV(P) | -3892.11734351; Eh | |||
 | 30-Oct-2017 | M0_Orca | Borowski, Tomasz | Orca; 3.0.3; RELEASE | Single point | DFT | SV(P) | -2862.45069923; Eh | |||
 | 19-Feb-2018 | /nonenzymatic_rearrangement BI_ab_ascorbic_a+ascorbate | Wojdyła, Zuzanna | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | - | - | |||
 | 19-Feb-2018 | /AsqJ_cluster_models cluster_TS-2a_H | Wojdyła, Zuzanna | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | - | - | |||
 | 19-Feb-2018 | /AsqJ_cluster_models cluster_P-a_OH | Wojdyła, Zuzanna | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | - | - | |||
 | 19-Feb-2018 | /nonenzymatic_rearrangement BI_water | Wojdyła, Zuzanna | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | - | - | |||
 | 9-Sep-2016 | FeOH2 | Phung, Quan | Molcas; 8.0 | Geometry optimization Incomplete | CASSCF; CASPT2 | ANO-L | - | |||
 | 9-Sep-2016 | Acetic_acid | Phung, Quan | Molcas; 8.0 | Geometry optimization | DFT | ANO-S | - | |||
 | 22-Jul-2017 | /L-N2Me2/STEP_4_TS45 Freq_TS45e_M06_S12g | Angelone, Davide | ADF; 2013; 01 | Single point TS | DFT | TZ2P | - |
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- 12 2023