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Showing results 1 to 19 of 19
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg13-Sep-2019Calix5OMeLledó, AgustíGaussian; 09; ES64L-G09RevE.01Single 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--
Login required1-Feb-2019gaussian01Lledó, AgustíGaussian; 09; ES64L-G09RevE.01Single point StructureUB3LYP--
thumbnail.jpeg10-Feb-2019I1__AdCNLledó, AgustíGaussian; 09; ES64L-G09RevE.01Single point StructureRPM6--
thumbnail.jpeg10-Feb-2019I2_AdCNLledó, AgustíGaussian; 09; ES64L-G09RevE.01Single point StructureRPM6--
thumbnail.jpeg10-Feb-2019I3_AdCNLledó, AgustíGaussian; 09; ES64L-G09RevE.01Single point StructureRPM6--
thumbnail.jpeg10-Feb-2019I4_AdCNLledó, AgustíGaussian; 09; ES64L-G09RevE.01Single point StructureRPM6--
thumbnail.jpeg10-Feb-2019K_AdCNLledó, AgustíGaussian; 09; ES64L-G09RevE.01Single point StructureRPM6--
thumbnail.jpeg12-Dec-2022SC5OMeB_4CHCl3Lledó, AgustíGaussian; 16; ES64L-G16RevA.03Geometry optimization Minimum-ZDO-0.955296873082; Eh
thumbnail.jpeg12-Dec-2022SC5OMeB_MDLledó, AgustíAmber; 20Molecular Dynamics---0.7012501344; Eh
thumbnail.jpeg12-Dec-2022SC5OMeB_RNaphthLledó, AgustíGaussian; 16; ES64L-G16RevA.03Geometry optimization Minimum-ZDO-0.585157536596; Eh
thumbnail.jpeg12-Dec-2022SC5OMeB_RNaphth_MDLledó, AgustíAmber; 20Molecular Dynamics---0.6314864697599999; Eh
thumbnail.jpeg12-Dec-2022SC5OMeB_ScPrLledó, AgustíGaussian; 16; ES64L-G16RevA.03Geometry optimization Minimum-ZDO-0.623107508040; Eh
thumbnail.jpeg12-Dec-2022SC5OMeB_ScPr_MDLledó, AgustíAmber; 20Molecular Dynamics---0.72308627904; Eh
thumbnail.jpeg2-Aug-2023tBuPh_C5_OH_MeOHLledó, AgustíGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPDGDZVP-5092.81932019; Eh
thumbnail.jpeg2-Aug-2023tBuPh_C5_OH_MeOH_C60Lledó, AgustíGaussian; 16; ES64L-G16RevA.03Single point Structure-VSTO-6G-
thumbnail.jpeg2-Aug-2023tBuPh_C5_OH_MeOH_C70Lledó, AgustíGaussian; 16; ES64L-G16RevA.03Geometry optimization Minimum-VSTO-6G ZDO-
thumbnail.jpeg10-Feb-2019V_AdCNLledó, AgustíGaussian; 09; ES64L-G09RevE.01Single point StructureRPM6--