Browsing by Author Besalú-Sala, Pau
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 13-Sep-2021 | methoxyethene-exo-p-TS | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311++G(2D,2P) | -573.1075409; Eh | |||
 | 13-Sep-2021 | methoxyethene-exo-R | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311++G(2D,2P) | -573.1392053; Eh | |||
 | 13-Sep-2021 | methoxyethene-exo-TS | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311++G(2D,2P) | -573.1075954; 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 | |||
 | 26-Apr-2023 | minRR_correct | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | DEF2SVP | -4199.9940767; Eh | |||
 | 18-Oct-2022 | n2 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -108.9596463; Eh | |||
 | 19-Oct-2022 | n2 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -108.9596463; Eh | |||
 | 13-Feb-2023 | n2 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -108.9596463; Eh | |||
 | 18-Oct-2022 | n2o | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -183.6955188; Eh | |||
 | 19-Oct-2022 | n2o | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -183.6955188; Eh | |||
 | 13-Feb-2023 | n2o | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -183.6955188; Eh | |||
 | 18-Oct-2022 | nh3 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -56.2049045; Eh | |||
 | 19-Oct-2022 | nh3 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -56.2049045; Eh | |||
 | 13-Feb-2023 | nh3 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -56.2049045; Eh | |||
 | 18-Oct-2022 | o2 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UHF | AUG-CC-PVDZ | -149.6422784; Eh | |||
 | 19-Oct-2022 | o2 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UHF | AUG-CC-PVDZ | -149.6422784; Eh | |||
 | 13-Feb-2023 | o2 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UHF | AUG-CC-PVDZ | -149.6422784; Eh | |||
 | 18-Oct-2022 | pa1 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -78.0433217; Eh | |||
 | 19-Oct-2022 | pa1 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -78.0433217; Eh |