Browsing by Author Lledó, Agustí

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required18-Jun-2019Calix5OMe_coroneneLledó, AgustíGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYP--
thumbnail.jpeg13-Sep-2019Calix5OMe_coroneneLledó, AgustíGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYP--
thumbnail.jpeg13-Sep-2019Calix5OMe_peryleneLledó, AgustíGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYP--
thumbnail.jpeg25-Oct-2023/CF3PYP A1Lledó, AgustíGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRM06CC-PVDZ-6514.99428794; Eh
thumbnail.jpeg25-Oct-2023/CF3PYP A2Lledó, AgustíGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRM06CC-PVDZ-6401.68396609; Eh
thumbnail.jpeg25-Oct-2023/CF3PYP A3Lledó, AgustíGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRM06CC-PVDZ-6480.23237845; Eh
thumbnail.jpeg25-Oct-2023/CF3PYP A4Lledó, AgustíGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRM06CC-PVDZ-6480.22453184; Eh
thumbnail.jpeg25-Oct-2023/CF3PYP CF3PYPLledó, AgustíGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRM06CC-PVDZ-3105.61681188; Eh
thumbnail.jpeg25-Oct-2023/CF3PYP TSA3A4Lledó, AgustíGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRM06CC-PVDZ-6480.21050897; Eh
Login required2-Sep-2020CM_01Lledó, AgustíGaussian; 09; ES64L-G09RevE.01Single point StructureUB3LYP6-31G(D)-
Login required2-Sep-2020CM_02Lledó, AgustíGaussian; 09; ES64L-G09RevE.01Single point StructureUB3LYP6-31G(D)-
Login required1-Feb-2019gaussian01Lledó, AgustíGaussian; 09; ES64L-G09RevE.01Single point StructureUB3LYP--
thumbnail.jpeg25-Oct-2023/HFIPP A1Lledó, AgustíGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRM06CC-PVDZ-6117.70693980; Eh
thumbnail.jpeg25-Oct-2023/HFIPP A2Lledó, AgustíGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRM06CC-PVDZ-6004.39510014; Eh
thumbnail.jpeg25-Oct-2023/HFIPP A3Lledó, AgustíGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRM06CC-PVDZ-6082.94476101; Eh
thumbnail.jpeg25-Oct-2023/HFIPP A4Lledó, AgustíGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRM06CC-PVDZ-6082.94434623; Eh
thumbnail.jpeg25-Oct-2023/HFIPP HFIPPLledó, AgustíGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRM06CC-PVDZ-2708.32362056; Eh
thumbnail.jpeg25-Oct-2023/HFIPP TSA3A4Lledó, AgustíGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRM06CC-PVDZ-6082.92575633; Eh
thumbnail.jpeg10-Feb-2019I1__AdCNLledó, AgustíGaussian; 09; ES64L-G09RevE.01Single point StructureRPM6--
thumbnail.jpeg10-Feb-2019I2_AdCNLledó, AgustíGaussian; 09; ES64L-G09RevE.01Single point StructureRPM6--