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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-Jul-2022 | KIE_ts_oxo_S1 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UB3LYP | DEF2SVP | -4879.60256632; Eh | |||
 | 28-Jul-2022 | KIE_TS_carb-S1 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UB3LYP | DEF2SVP | -3974.64865664; Eh | |||
 | 28-Jul-2022 | min_RR | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -4199.99006817; Eh | |||
 | 28-Jul-2022 | min_SS | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -4199.99747376; Eh | |||
 | 28-Jul-2022 | dmbutanoic_TSIII-IV_carbonyl-S1 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UB3LYP | DEF2TZVPP | -2609.2797171; Eh | |||
 | 28-Jul-2022 | dmbutanoic_TSIII-IV_oxyl-S1 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UB3LYP | DEF2TZVPP | -2609.2606277; Eh | |||
 | 28-Jul-2022 | dmbutanoic_TSIII-IV_oxyl-S2 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UB3LYP | DEF2TZVPP | -2609.2586345; Eh | |||
 | 28-Jul-2022 | dmbutanoic_TSIV-IV_direct-S1 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UB3LYP | DEF2TZVPP | -2609.3054923; Eh | |||
 | 28-Jul-2022 | dmbutanoic_TSIV-IV_ohrebound-S1 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UB3LYP | DEF2TZVPP | -2609.2875018; Eh | |||
 | 28-Jul-2022 | dmbutanoic_TSV_carb-IV-S2 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UB3LYP | DEF2TZVPP | -2609.2586661; Eh |
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