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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg24-Jan-2019/Migratory_Insertion TS-3-4(exo)Fondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**-2095.7026806; Eh
thumbnail.jpeg24-Jan-2019/Migratory_Insertion 4x(endo)Fondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**-2095.7316703; Eh
thumbnail.jpeg24-Jan-2019/Migratory_Insertion 4(exo)Fondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**-2095.7334151; Eh
thumbnail.jpeg30-Sep-2020NCSFondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31+G(D) GENECP-491.204410334; Eh
thumbnail.jpeg30-Sep-2020Fe2O(Cl)2(Lcyc)2-singletFondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31+G(D) GENECP-3419.43427780; Eh
thumbnail.jpeg30-Sep-2020Dimer-SCN-singletFondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31+G(D) GENECP-3406.12992422; Eh
thumbnail.jpeg30-Sep-2020Fe(NCS)(SBPy3)-singletFondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31+G(D) GENECP-1663.22004164; Eh
thumbnail.jpeg27-Feb-2019OH-1Fondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31+G*-75.9476898532; Eh
thumbnail.jpeg27-Feb-2019MT_B-1d-SFondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31+G*-1179.68067257; Eh
thumbnail.jpeg27-Feb-2019_HO--OH_-2Fondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31+G*-151.895544104; Eh
Results 41-50 of 52 (Search time: 0.001 seconds).