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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 19-Oct-2022 | pda1 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -230.6247036; Eh | |||
 | 18-Oct-2022 | PDA1-CHO-OH | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -418.2348517; Eh | |||
 | 19-Oct-2022 | PDA1-CHO-OH | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -418.2348517; Eh | |||
 | 13-Feb-2023 | PDA1-CHO-OH | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -746.1525389; Eh | |||
 | 18-Oct-2022 | PDA1-NH2-CHO | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -398.4111706; Eh | |||
 | 19-Oct-2022 | PDA1-NH2-CHO | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -398.4111706; Eh | |||
 | 13-Feb-2023 | PDA1-NH2-CHO | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -398.4111706; Eh | |||
 | 18-Oct-2022 | PDA1-NH2-NO2 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -489.16925; Eh | |||
 | 19-Oct-2022 | PDA1-NH2-NO2 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -489.16925; Eh | |||
 | 13-Feb-2023 | PDA1-NH2-NO2 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -489.16925; Eh | |||
 | 18-Oct-2022 | PDA1-OH-NO2 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -508.9949774; Eh | |||
 | 19-Oct-2022 | PDA1-OH-NO2 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -508.9949774; Eh | |||
 | 13-Feb-2023 | PDA1-OH-NO2 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -508.9949774; Eh | |||
 | 18-Oct-2022 | pda2 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -383.2062821; Eh | |||
 | 13-Feb-2023 | pda2 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -383.2062821; Eh | |||
 | 19-Oct-2022 | pda2 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -383.2062821; Eh | |||
 | 18-Oct-2022 | PDA2-NH2-CHO | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -550.9848286; Eh | |||
 | 19-Oct-2022 | PDA2-NH2-CHO | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -550.9848286; Eh | |||
 | 13-Feb-2023 | PDA2-NH2-CHO | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -550.9848286; Eh | |||
 | 18-Oct-2022 | PDA2-NH2-NO2 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -641.7420608; Eh |