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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
28-Jul-2022 | dmbutanoic_IV_carb-S1 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UB3LYP | DEF2TZVPP | -2609.2776661; Eh | ||||
15-Dec-2021 | TS(1Aexo)-oss | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | CC-PVTZ | -1769.719221; Eh | ||||
28-Jul-2022 | dmbutanoic_IV_carb-S2 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UB3LYP | DEF2TZVPP | -2609.2775753; Eh | ||||
28-Jul-2022 | dmbutanoic_I-S1 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UB3LYP | DEF2TZVPP | -2685.7682834; Eh | ||||
28-Jul-2022 | dmbutanoic_I-S2 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UB3LYP | DEF2TZVPP | -2685.7891648; Eh | ||||
28-Jul-2022 | dmbutanoic_II-S0 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UB3LYP | DEF2TZVPP | -2609.2675549; Eh | ||||
28-Jul-2022 | dmbutanoic_II-S1 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UB3LYP | DEF2TZVPP | -2609.2859339; Eh | ||||
15-Dec-2021 | int(2Aendo)-oss | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | CC-PVTZ | -1769.7641779; Eh | ||||
15-Dec-2021 | int(2Aexo)-oss | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | CC-PVTZ | -1769.7628332; Eh | ||||
15-Dec-2021 | TS(int2Aexo)-oss | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | CC-PVTZ | -1769.7513352; Eh |
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