Mechanistic Study on Limonene Oxide and Carbon Dioxide Copolymerisation

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This dataset derived results are published in:

Manuscript title: AlIII-Catalysed Formation of Poly(limonene)carbonate: DFT Analysis of the Origin of Stereoregularity

Journal: Chem. Eur. J.

DOI: 10.1002/chem.201406334

PreviewTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetLinksEnergySolv.Vibr.Orb.
thumbnail.jpegTS4a-trans-solv-Gaussian; 09; EM64L-G09RevD.01Single point StructureRB97D36-311G**-2652.78339941; Eh
thumbnail.jpegInt3a2-trans-solv-Gaussian; 09; EM64L-G09RevD.01Single point StructureRB97D36-311G**-2652.81507813; Eh
thumbnail.jpegInt4a-trans-solv-Gaussian; 09; EM64L-G09RevD.01Single point StructureRB97D36-311G**-2652.78374369; Eh
thumbnail.jpegScan4a-trans-Gaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D36-31G*-2652.01886245; Eh
thumbnail.jpegTS4a-trans-Gaussian; 09; EM64L-G09RevD.01Geometry optimization StructureRB97D36-311G**-2652.72410681; Eh
thumbnail.jpegInt3a2-trans-Gaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D36-311G**-2652.76012099; Eh
thumbnail.jpegInt4a-trans-Gaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D36-311G**-2652.72409151; Eh
thumbnail.jpegTS4a-cis-solv-Gaussian; 09; EM64L-G09RevD.01Single point StructureRB97D36-311G**-2652.79160072; Eh
thumbnail.jpegInt3a2-cis-solv-Gaussian; 09; EM64L-G09RevD.01Single point StructureRB97D36-311G**-2652.81109553; Eh
thumbnail.jpegInt4a-cis-solv-Gaussian; 09; EM64L-G09RevD.01Single point StructureRB97D36-311G**-2652.79316762; Eh
thumbnail.jpegScan4a-cis-Gaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D36-31G*-2652.02161227; Eh
thumbnail.jpegTS4a-cis-Gaussian; 09; EM64L-G09RevD.01Geometry optimization StructureRB97D36-311G**-2652.73477951; Eh
thumbnail.jpegInt3a2-cis-Gaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D36-311G**-2652.75704804; Eh
thumbnail.jpegInt4a-cis-Gaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D36-311G**-2652.73509536; Eh
thumbnail.jpegInt3b2-cis-solv-Gaussian; 09; EM64L-G09RevD.01Single point StructureRB97D36-311G**-2652.80687668; Eh
thumbnail.jpegTS4b-cis-solv-Gaussian; 09; EM64L-G09RevD.01Single point StructureRB97D36-311G**-2652.78510220; Eh
thumbnail.jpegInt4b-cis-solv-Gaussian; 09; EM64L-G09RevD.01Single point StructureRB97D36-311G**-2652.79362772; Eh
thumbnail.jpegTS4b-cis-Gaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB97D36-311G**-2652.72779635; Eh
thumbnail.jpegInt3b2-cis-Gaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D36-311G**-2652.75013797; Eh
thumbnail.jpegScan4b-cis-Gaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D36-31G*-2652.00212889; Eh
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