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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-MnIV_oxyl_S0 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | DEF2TZVPP | -2609.2726177; Eh | ||||
28-Jul-2022 | hexanoic-MnIV_oxyl_S1 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | DEF2TZVPP | -2609.2936001; Eh | ||||
28-Jul-2022 | hexanoic-TS_carb-beta-S1 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UB3LYP | DEF2TZVPP | -2609.2464312; Eh | ||||
28-Jul-2022 | hexanoic-MnIV_oxyl_S2 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | DEF2TZVPP | -2609.2745739; Eh | ||||
28-Jul-2022 | dmbutanoic_III-S1 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UB3LYP | DEF2TZVPP | -2609.2993547; Eh | ||||
28-Jul-2022 | dmbutanoic_III-S2 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UB3LYP | DEF2TZVPP | -2609.2799833; Eh | ||||
15-Dec-2021 | cHT_anion_npa | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | CC-PVTZ | -884.9289027; Eh | ||||
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 |
Results 81-90 of 144 (Search time: 0.001 seconds).