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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 4-Mar-2019 | T_Cl_Ph_B3LYP_PCM | Stanczak, Agnieszka | Gaussian; 09; AM64L-G09RevC.01 | Single point Structure | UB3LYP | - | - | |||
 | 4-Mar-2019 | S_Cl_B3LYP_PCM | Stanczak, Agnieszka | Gaussian; 09; AM64L-G09RevC.01 | Single point Structure | UB3LYP | - | - | |||
 | 1-Oct-2019 | system_with_ascorbate_TS-a | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | - | -3538.0119238; Eh | |||
 | 1-Oct-2019 | system_with_ascorbate_V-c | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | - | -3538.0519714; Eh | |||
 | 1-Oct-2019 | system_with_ascorbate_V-b | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | - | -3538.059158; Eh | |||
 | 1-Oct-2019 | system_with_ascorbate_V-a | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | - | -3538.0762533; Eh | |||
 | 28-Jul-2022 | hexanoic-TS_carb-delta-S2 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UB3LYP | DEF2TZVPP | -2609.258796; Eh | |||
 | 3-Oct-2019 | TS2_56d_TRIPLET | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | UB3LYP | - | -2785.22810934; Eh | |||
 | 3-Oct-2019 | TS2_66_SOS | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | UB3LYP | - | -2785.21809268; Eh | |||
 | 3-Oct-2019 | PRODUCT_56d_TRIPLET | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Single point TS | UB3LYP | - | -2785.25268520; Eh |
Results 81-90 of 437 (Search time: 0.001 seconds).