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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 15-Dec-2021 | TS(1Bendo)-ost | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | CC-PVTZ | -1769.651224; Eh | |||
 | 15-Dec-2021 | TS(3Bexo)-ost | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | CC-PVTZ | -1769.6500374; Eh | |||
 | 15-Dec-2021 | TS(3Bendo)-ost | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | CC-PVTZ | -1769.6684677; Eh | |||
 | 15-Dec-2021 | TS(2Aexo)-ost | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | CC-PVTZ | -1769.72033707; Eh | |||
 | 28-Jul-2022 | dmbutanoic_III-S0 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UB3LYP | DEF2TZVPP | -2609.2774234; Eh | |||
 | 28-Jul-2022 | dmbutanoic_II-S2 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UB3LYP | DEF2TZVPP | -2609.3001318; Eh | |||
 | 15-Dec-2021 | TSII-III_mecp | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | 6-31G(D) | -2488.8117661; Eh | |||
 | 15-Dec-2021 | TSIII-IV_mecp | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | 6-31G(D) | -2488.8132247; Eh | |||
 | 15-Dec-2021 | IId_pytacn | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | 6-31G(D) | -2257.7233877; Eh | |||
 | 15-Dec-2021 | IIId_mecp | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | 6-31G(D) | -2488.8132836; Eh |
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