Browsing by Author Besalú-Sala, Pau

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg18-Oct-20221-buteneBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRHFAUG-CC-PVDZ-156.1236944; Eh
thumbnail.jpeg5-Jul-20222a-catalystBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureUM06LDEF2SVP-2237.4478241; Eh
thumbnail.jpeg5-Jul-20222a-RCBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUM06LDEF2SVP-2470.68824498; Eh
thumbnail.jpeg5-Jul-20222a_productBesalú-Sala, PauGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumUM06LDEF2SVP-2470.71783301; Eh
thumbnail.jpeg5-Jul-20222a_TS_HATBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Geometry optimization TSUM06LDEF2SVP-2470.66961972; Eh
thumbnail.jpeg5-Jul-20222b_CatalystBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureUM06LDEF2SVP-2237.4515816; Eh
thumbnail.jpeg5-Jul-20222b_productBesalú-Sala, PauGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumUM06LDEF2SVP-2470.70149987; Eh
thumbnail.jpeg5-Jul-20222b_reactant_complexBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUM06LDEF2SVP-2470.68959992; Eh
thumbnail.jpeg5-Jul-20222b_TS_HATBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Geometry optimization TSUM06LDEF2SVP-2470.66278445; Eh
thumbnail.jpeg13-Sep-2021azo-endo-RBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYP6-311++G(2D,2P)-1107.4560725; Eh
thumbnail.jpeg13-Sep-2021azo-endo-R-pBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYP6-311++G(2D,2P)-1107.4581694; Eh
thumbnail.jpeg13-Sep-2021azo-endo-TSBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYP6-311++G(2D,2P)-1107.4503404; Eh
thumbnail.jpeg13-Sep-2021azo-endo-TS-pBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYP6-311++G(2D,2P)-1107.4509728; Eh
thumbnail.jpeg13-Sep-2021azo-exo-RBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYP6-311++G(2D,2P)-1107.4596666; Eh
thumbnail.jpeg13-Sep-2021azo-exo-R-pBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYP6-311++G(2D,2P)-1107.453754; Eh
thumbnail.jpeg13-Sep-2021azo-exo-TSBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYP6-311++G(2D,2P)-1107.4531655; Eh
thumbnail.jpeg13-Sep-2021azo-exo-TS-pBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYP6-311++G(2D,2P)-1107.4420854; Eh
thumbnail.jpeg18-Oct-2022b(oh)3Besalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRHFAUG-CC-PVDZ-251.2274062; Eh
thumbnail.jpeg18-Oct-2022c2h2Besalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRHFAUG-CC-PVDZ-76.8252099; Eh
thumbnail.jpeg19-Oct-2022c2h2Besalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRHFAUG-CC-PVDZ-76.8252099; Eh