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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-Jul-2022 | hexanoic-TS_carb-delta-S1 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UB3LYP | DEF2TZVPP | -2609.2622492; Eh | |||
 | 4-Mar-2019 | P_B3LYP_BS2 | Stanczak, Agnieszka | Gaussian; 09; AM64L-G09RevC.01 | Single point Structure | UB3LYP | - | - | |||
 | 4-Mar-2019 | TS2_Cl_B3LYP_BS2 | Stanczak, Agnieszka | Gaussian; 09; AM64L-G09RevC.01 | Single point Structure | UB3LYP | - | - | |||
 | 4-Mar-2019 | T_Cl_B3LYP_PCM | Stanczak, Agnieszka | Gaussian; 09; AM64L-G09RevC.01 | Single point Structure | UB3LYP | - | - | |||
 | 4-Mar-2019 | TS2_B3LYP_PCM | Stanczak, Agnieszka | Gaussian; 09; AM64L-G09RevC.01 | Single point Structure | UB3LYP | - | - | |||
 | 4-Mar-2019 | S_Cl_B3LYP_BS2 | Stanczak, Agnieszka | Gaussian; 09; AM64L-G09RevC.01 | Single point Structure | UB3LYP | - | - | |||
 | 4-Mar-2019 | TS2_B3LYP_BS2 | Stanczak, Agnieszka | Gaussian; 09; AM64L-G09RevC.01 | Single point Structure | UB3LYP | - | - | |||
 | 4-Mar-2019 | S_B3LYP_PCM | Stanczak, Agnieszka | Gaussian; 09; AM64L-G09RevC.01 | Single point Structure | UB3LYP | - | - | |||
 | 4-Mar-2019 | TS2_Cl_Ph_B3LYP_PCM | Stanczak, Agnieszka | Gaussian; 09; AM64L-G09RevC.01 | Single point Structure | UB3LYP | - | - | |||
 | 4-Mar-2019 | TS1_Cl_B3LYP_BS2 | Stanczak, Agnieszka | Gaussian; 09; AM64L-G09RevC.01 | Single point Structure | UB3LYP | - | - |
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