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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg25-Oct-2023/PathA TSA5A6Lledó, AgustíGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRM06CC-PVDZ-3601.17095265; Eh
thumbnail.jpeg25-Oct-2023/PathA TSA7A8Lledó, AgustíGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRM06CC-PVDZ-3714.45945011; Eh
thumbnail.jpeg25-Oct-2023/PathB B4Lledó, AgustíGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRM06CC-PVDZ-3487.88706156; Eh
thumbnail.jpeg25-Oct-2023/PathB B5Lledó, AgustíGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRM06CC-PVDZ-3487.88329336; Eh
thumbnail.jpeg25-Oct-2023/PathB B6Lledó, AgustíGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRM06CC-PVDZ-3714.48042911; Eh
thumbnail.jpeg25-Oct-2023/PathB B7Lledó, AgustíGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRM06CC-PVDZ-3714.47513545; Eh
thumbnail.jpeg25-Oct-2023/PathB TSA4B4Lledó, AgustíGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRM06CC-PVDZ-3487.86381304; Eh
thumbnail.jpeg25-Oct-2023/PathB TSB4B5Lledó, AgustíGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRM06CC-PVDZ-3487.86797896; Eh
thumbnail.jpeg25-Oct-2023/PathB TSB6B7Lledó, AgustíGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRM06CC-PVDZ-3714.47295750; Eh
thumbnail.jpeg25-Oct-2023/PathC C4Lledó, AgustíGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRM06CC-PVDZ-3487.89198879; Eh
thumbnail.jpeg25-Oct-2023/PathC C5Lledó, AgustíGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRM06CC-PVDZ-3487.88344952; Eh
thumbnail.jpeg25-Oct-2023/PathC TSA4C4Lledó, AgustíGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRM06CC-PVDZ-3487.85960919; Eh
thumbnail.jpeg25-Oct-2023/PathC TSC4C5Lledó, AgustíGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRM06CC-PVDZ-3487.86546197; Eh
thumbnail.jpeg18-Oct-2022pda1Besalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRHFAUG-CC-PVDZ-230.6247036; Eh
thumbnail.jpeg13-Feb-2023pda1Besalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRHFAUG-CC-PVDZ-230.6247036; Eh
thumbnail.jpeg19-Oct-2022pda1Besalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRHFAUG-CC-PVDZ-230.6247036; Eh
thumbnail.jpeg18-Oct-2022PDA1-CHO-OHBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRHFAUG-CC-PVDZ-418.2348517; Eh
thumbnail.jpeg19-Oct-2022PDA1-CHO-OHBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRHFAUG-CC-PVDZ-418.2348517; Eh
thumbnail.jpeg13-Feb-2023PDA1-CHO-OHBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRHFAUG-CC-PVDZ-746.1525389; Eh
thumbnail.jpeg18-Oct-2022PDA1-NH2-CHOBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRHFAUG-CC-PVDZ-398.4111706; Eh