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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg8-Mar-2018TS-c3-c4Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureONIOM; wB97XD; UFF6-311+G**-1875.06755227; Eh
thumbnail.jpeg8-Mar-2018c6_TFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureONIOM; wB97XD; UFF6-311+G**-1468.40409295; Eh
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-20182_ONIOM_UFFFunes-Ardoiz, IgnacioGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumONIOM; wB97XD; UFFLANL2DZ; 6-31G*-1350.86233600; Eh
thumbnail.jpeg6-Sep-20181_ONIOM_UFFFunes-Ardoiz, IgnacioGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumONIOM; wB97XD; UFFLANL2DZ; 6-31G*-1350.86512279; 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-2020double-s2-opt-freqFondevila, Adiran J. De AguirreGaussian; 16; AM64L-G16RevA.03Single point MinimumONIOM; gaussian--mm; UFFDUMMY MIXED-
Results 51-60 of 67 (Search time: 0.001 seconds).