Molecular Motion and Conformational Interconversion of IrI·COD Included in Rebek’s Self-Folding Octaamide Cavitand

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Please use this identifier to cite or link to this collection: doi:10.19061/iochem-bd-1-2

This dataset derived results are published in:

Manuscript title: Molecular Motion and Conformational Interconversion of IrI·COD Included in Rebek’s Self-Folding Octaamide Cavitand

Journal: J. Am. Chem. Soc.

DOI: 10.1021/jacs.5b12646

PreviewTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetLinksEnergySolv.Vibr.Orb.
thumbnail.jpegf-B-4+_Optimisation_and_Frequency_Calculation-Gaussian; 09; EM64L-G09RevD.01Geometry optimization TSRPBEPBE6-311G(d,p); LANL2DZ-880.734148140; Eh
thumbnail.jpegTS5(Freq)-Gaussian; 09; EM64L-G09RevD.01Geometry optimization StructureRPBEPBE6-311G(d,p); LANL2DZ-5146.11839579; Eh
thumbnail.jpegM5(Freq)-Gaussian; 09; EM64L-G09RevD.01Geometry optimization StructureRPBEPBE6-311G(d,p); LANL2DZ-5146.12189337; Eh
thumbnail.jpegf-M-4+_Optimisation-Gaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBEPBE6-311G(d,p); LANL2DZ-880.739756237; Eh
thumbnail.jpegTS5(Opt)-Gaussian; 09; EM64L-G09RevD.01Geometry optimization TSRPBEPBE6-311G(d,p); LANL2DZ-5146.11839579; Eh
thumbnail.jpegf-M-4+_Frequency_Calculation-Gaussian; 09; EM64L-G09RevD.01Geometry optimization StructureRPBEPBE6-311G(d,p); LANL2DZ-880.739756237; Eh
thumbnail.jpegM5(Opt)-Gaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBEPBE6-311G(d,p); LANL2DZ-5146.12189337; Eh
thumbnail.jpegM45-4+_in_P-1_(Freq)-Gaussian; 09; EM64L-G09RevD.01Geometry optimization StructureRPBEPBE6-311G(d,p); LANL2DZ-5614.98023339; Eh
thumbnail.jpegM45-4+_in_P-1_(Opt)-Gaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBEPBE6-311G(d,p); LANL2DZ-5614.98023339; Eh
thumbnail.jpegP0-7+_in_P-6_(Freq)-Gaussian; 09; EM64L-G09RevD.01Geometry optimization StructureRPBEPBE6-311G(d,p); LANL2DZ-5146.12337337; Eh
thumbnail.jpegM2(Opt)-Gaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBEPBE6-311G(d,p); LANL2DZ-5146.12307238; Eh
thumbnail.jpegTS1(Opt)-Gaussian; 09; EM64L-G09RevD.01Geometry optimization TSRPBEPBE6-311G(d,p); LANL2DZ-5146.12093612; Eh
thumbnail.jpegM90-4+_in_P-1_(Opt)-Gaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBEPBE6-311G(d,p); LANL2DZ-5614.98353364; Eh
thumbnail.jpegTS6(Opt)-Gaussian; 09; EM64L-G09RevD.01Geometry optimization TSRPBEPBE6-311G(d,p); LANL2DZ-5614.97304524; Eh
thumbnail.jpegTS6(Freq)-Gaussian; 09; EM64L-G09RevD.01Geometry optimization StructureRPBEPBE6-311G(d,p); LANL2DZ-5614.97304524; Eh
thumbnail.jpegTS4(Freq)-Gaussian; 09; EM64L-G09RevD.01Geometry optimization StructureRPBEPBE6-311G(d,p); LANL2DZ-5146.12148157; Eh
thumbnail.jpegM90-4+_in_P-1_(Freq)-Gaussian; 09; EM64L-G09RevD.01Geometry optimization StructureRPBEPBE6-311G(d,p); LANL2DZ-5614.98353364; Eh
thumbnail.jpegP90-7+_in_P-6_(Opt)-Gaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBEPBE6-311G(d,p); LANL2DZ-5146.12325600; Eh
thumbnail.jpegf-P-4+_Optimisation_and_Frequency_Calculation-Gaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBEPBE6-311G(d,p); LANL2DZ-880.737460414; Eh
thumbnail.jpegb-P-4+_Optimisation-Gaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBEPBE6-311G(d,p); LANL2DZ-880.739811516; Eh
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