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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg6-Sep-20181_Garleek_MM3Funes-Ardoiz, IgnacioGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumONIOM; wB97XD; --mm; 'qmmLANL2DZ; 6-31G*-1350.87027843; Eh
thumbnail.jpeg6-Sep-20182_Garleek_MM3Funes-Ardoiz, IgnacioGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumONIOM; wB97XD; --mm; 'qmmLANL2DZ; 6-31G*-1350.87728548; Eh
thumbnail.jpeg6-Sep-2018Al3+-AB-peptide_AMBER98SBFunes-Ardoiz, IgnacioGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumONIOM; B3LYP; --mm--1083.14180437; Eh
thumbnail.jpeg6-Sep-2018Al3+-AB-peptide_CHARMM22Funes-Ardoiz, IgnacioGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumONIOM; B3LYP; --mm--1083.15553393; Eh
thumbnail.jpeg9-Aug-2020double-s2-opt-full-freqFondevila, Adiran J. De AguirreGaussian; 16; AM64L-G16RevA.03Single point MinimumONIOM; B97D; --mm6-31+G* DUMMY MIXED-1363.40404326; Eh
thumbnail.jpeg9-Aug-202010-polymerFondevila, Adiran J. De AguirreGaussian; 16; AM64L-G16RevA.03Single point MinimumONIOM; B97D; --mm6-31+G* DUMMY MIXED-1363.40734474; Eh
thumbnail.jpeg9-Aug-2020surface+2-polymersFondevila, Adiran J. De AguirreGaussian; 16; AM64L-G16RevA.03Single point MinimumONIOM; B97D; --mm6-31+G* DUMMY MIXED-1363.40266292; Eh
thumbnail.jpeg9-Aug-2020Full_systemFondevila, Adiran J. De AguirreGaussian; 16; AM64L-G16RevA.03Single point MinimumONIOM; B97D; --mm6-31+G* DUMMY MIXED-1363.40420283; Eh
Results 1-8 of 8 (Search time: 0.001 seconds).