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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 19-Oct-2022 | PMI2-NH2-NO2 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -445.4877739; 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 | |||
 | 19-Oct-2022 | PMI2-NH2-CHO | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -354.7527538; 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 | |||
 | 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 | |||
 | 19-Oct-2022 | PDA3-OH-NO2 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -814.1424807; Eh |
Results 431-440 of 1043 (Search time: 0.001 seconds).