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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
23-Jun-2020 | 1B | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | GEN | -3393.1867338; Eh | ||||
23-Jun-2020 | 2B | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | GEN | -3393.2626408; Eh | ||||
23-Jun-2020 | TS5 | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | GEN | -992.5904823; Eh | ||||
23-Jun-2020 | TS5_prim | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RB3LYP | GEN | -916.0999699; Eh | ||||
23-Jun-2020 | 5 | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | GEN | -992.6287522; Eh | ||||
23-Jun-2020 | 5_prim | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RB3LYP | GEN | -916.1416881; Eh | ||||
23-Jun-2020 | 6 | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | GEN | -992.6313176; Eh | ||||
13-Sep-2021 | da-endo-R | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311++G(D,P) | -573.5579309; Eh | ||||
13-Sep-2021 | da-endo-TS | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311++G(D,P) | -573.5331973; Eh | ||||
13-Sep-2021 | da-exo-R | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311++G(D,P) | -573.5579336; Eh |
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