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

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

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Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 36
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg29-Jan-2016f-B-4+_Optimisation_and_Frequency_CalculationSerapian, StefanoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRPBEPBE6-311G(d,p); LANL2DZ-880.734148140; Eh
thumbnail.jpeg29-Jan-2016TS5(Freq)Serapian, StefanoGaussian; 09; EM64L-G09RevD.01Geometry optimization StructureRPBEPBE6-311G(d,p); LANL2DZ-5146.11839579; Eh
thumbnail.jpeg29-Jan-2016M5(Freq)Serapian, StefanoGaussian; 09; EM64L-G09RevD.01Geometry optimization StructureRPBEPBE6-311G(d,p); LANL2DZ-5146.12189337; Eh
thumbnail.jpeg29-Jan-2016f-M-4+_OptimisationSerapian, StefanoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBEPBE6-311G(d,p); LANL2DZ-880.739756237; Eh
thumbnail.jpeg29-Jan-2016TS5(Opt)Serapian, StefanoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRPBEPBE6-311G(d,p); LANL2DZ-5146.11839579; Eh
thumbnail.jpeg29-Jan-2016f-M-4+_Frequency_CalculationSerapian, StefanoGaussian; 09; EM64L-G09RevD.01Geometry optimization StructureRPBEPBE6-311G(d,p); LANL2DZ-880.739756237; Eh
thumbnail.jpeg29-Jan-2016M5(Opt)Serapian, StefanoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBEPBE6-311G(d,p); LANL2DZ-5146.12189337; Eh
thumbnail.jpeg29-Jan-2016M45-4+_in_P-1_(Freq)Serapian, StefanoGaussian; 09; EM64L-G09RevD.01Geometry optimization StructureRPBEPBE6-311G(d,p); LANL2DZ-5614.98023339; Eh
thumbnail.jpeg29-Jan-2016M45-4+_in_P-1_(Opt)Serapian, StefanoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBEPBE6-311G(d,p); LANL2DZ-5614.98023339; Eh
thumbnail.jpeg29-Jan-2016P0-7+_in_P-6_(Freq)Serapian, StefanoGaussian; 09; EM64L-G09RevD.01Geometry optimization StructureRPBEPBE6-311G(d,p); LANL2DZ-5146.12337337; Eh
thumbnail.jpeg29-Jan-2016M2(Opt)Serapian, StefanoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBEPBE6-311G(d,p); LANL2DZ-5146.12307238; Eh
thumbnail.jpeg29-Jan-2016TS1(Opt)Serapian, StefanoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRPBEPBE6-311G(d,p); LANL2DZ-5146.12093612; Eh
thumbnail.jpeg29-Jan-2016M90-4+_in_P-1_(Opt)Serapian, StefanoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBEPBE6-311G(d,p); LANL2DZ-5614.98353364; Eh
thumbnail.jpeg29-Jan-2016TS6(Opt)Serapian, StefanoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRPBEPBE6-311G(d,p); LANL2DZ-5614.97304524; Eh
thumbnail.jpeg29-Jan-2016TS6(Freq)Serapian, StefanoGaussian; 09; EM64L-G09RevD.01Geometry optimization StructureRPBEPBE6-311G(d,p); LANL2DZ-5614.97304524; Eh
thumbnail.jpeg29-Jan-2016TS4(Freq)Serapian, StefanoGaussian; 09; EM64L-G09RevD.01Geometry optimization StructureRPBEPBE6-311G(d,p); LANL2DZ-5146.12148157; Eh
thumbnail.jpeg29-Jan-2016M90-4+_in_P-1_(Freq)Serapian, StefanoGaussian; 09; EM64L-G09RevD.01Geometry optimization StructureRPBEPBE6-311G(d,p); LANL2DZ-5614.98353364; Eh
thumbnail.jpeg29-Jan-2016P90-7+_in_P-6_(Opt)Serapian, StefanoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBEPBE6-311G(d,p); LANL2DZ-5146.12325600; Eh
thumbnail.jpeg29-Jan-2016f-P-4+_Optimisation_and_Frequency_CalculationSerapian, StefanoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBEPBE6-311G(d,p); LANL2DZ-880.737460414; Eh
thumbnail.jpeg29-Jan-2016b-P-4+_OptimisationSerapian, StefanoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBEPBE6-311G(d,p); LANL2DZ-880.739811516; Eh
Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 36
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