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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 19-Feb-2018 | /nonenzymatic_rearrangement BI_ab_ascorbic_a+ascorbate | 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 | - | - | |||
 | 19-Feb-2018 | /nonenzymatic_rearrangement P | Wojdyła, Zuzanna | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | - | - | |||
 | 19-Feb-2018 | /nonenzymatic_rearrangement P_ab_acetic_a+acetate | Wojdyła, Zuzanna | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | - | - | |||
 | 19-Feb-2018 | /nonenzymatic_rearrangement P_ab_ascorbic_a+ascorbate | Wojdyła, Zuzanna | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | - | - | |||
 | 19-Feb-2018 | /nonenzymatic_rearrangement P_water | Wojdyła, Zuzanna | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | - | - | |||
 | 19-Feb-2018 | /nonenzymatic_rearrangement S | Wojdyła, Zuzanna | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | - | - | |||
 | 19-Feb-2018 | /nonenzymatic_rearrangement S_ab_acetic_a+acetate | Wojdyła, Zuzanna | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | - | - | |||
 | 19-Feb-2018 | /nonenzymatic_rearrangement S_ab_ascorbic_a+ascorbate | Wojdyła, Zuzanna | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | - | - | |||
 | 19-Feb-2018 | /nonenzymatic_rearrangement S_water | Wojdyła, Zuzanna | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | - | - | |||
 | 19-Feb-2018 | /nonenzymatic_rearrangement TS-1 | Wojdyła, Zuzanna | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | - | - | |||
 | 19-Feb-2018 | /nonenzymatic_rearrangement TS-1_ab_acetic_a+acetate | Wojdyła, Zuzanna | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | - | - | |||
 | 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 TS-1_water | Wojdyła, Zuzanna | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | - | - | |||
 | 19-Feb-2018 | /nonenzymatic_rearrangement TS-2 | Wojdyła, Zuzanna | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | - | - | |||
 | 19-Feb-2018 | /nonenzymatic_rearrangement TS-2_ab_acetic_a+acetate | Wojdyła, Zuzanna | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | - | - | |||
 | 19-Feb-2018 | /nonenzymatic_rearrangement TS-2_ab_ascorbic_a+ascorbate | Wojdyła, Zuzanna | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | - | - | |||
 | 19-Feb-2018 | /nonenzymatic_rearrangement TS-2_water | Wojdyła, Zuzanna | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | - | - | |||
 | 24-Jun-2020 | o-E-TS4 | Sangita, Kachhap | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | DEF2TZVP | -1092.2443926; Eh | |||
 | 24-Jun-2020 | o-Enol-1 | Sangita, Kachhap | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | DEF2TZVP | -1130.3623787; Eh |