Computational study on the mechanism of the reaction of carbondioxide with siloxy silanes

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Please use this identifier to cite or link to this collection: doi:10.19061/iochem-bd-1-36

This dataset derived results are published in:

Manuscript title: Computational study on the mechanism of the reaction of carbondioxide with siloxy silanes

Journal: Theor. Chem. Acc.

DOI: 10.1007/s00214-017-2097-8

PreviewTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetLinksEnergySolv.Vibr.Orb.
thumbnail.jpeg1bKuniyil, RosithaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31+g(d); LANL2DZ-1971.97853112; Eh
thumbnail.jpegdmfKuniyil, RosithaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31+g(d)-248.368009832; Eh
thumbnail.jpegflourideKuniyil, RosithaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31+g(d)-99.9474079937; Eh
thumbnail.jpegfsime2phKuniyil, RosithaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31+g(d)-700.615866293; Eh
thumbnail.jpeg4bKuniyil, RosithaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31+g(d); LANL2DZ-1462.92720857; Eh
thumbnail.jpegts_1a-2aKuniyil, RosithaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB97D6-31+g(d)-1455.23598411; Eh
thumbnail.jpeg5aKuniyil, RosithaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31+g(d)-1134.67902534; Eh
thumbnail.jpegts_1b-2bKuniyil, RosithaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB97D6-31+g(d); LANL2DZ-1971.96726912; Eh
thumbnail.jpegH3O+Kuniyil, RosithaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31+g(d)-76.7673119194; Eh
thumbnail.jpeg4aKuniyil, RosithaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31+g(d)-946.189729969; Eh
thumbnail.jpegH2OKuniyil, RosithaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31+g(d)-76.3889040602; Eh
thumbnail.jpeg3bKuniyil, RosithaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31+g(d); LANL2DZ-1462.91762053; Eh
thumbnail.jpegts_3a-4aKuniyil, RosithaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB97D6-31+g(d)-946.177445572; Eh
thumbnail.jpeg3´aKuniyil, RosithaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31+g(d)-1455.21637284; Eh
thumbnail.jpeg2aKuniyil, RosithaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D--1455.23831740; Eh
thumbnail.jpegts_2a-3´aKuniyil, RosithaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB97D6-31+g(d)-1455.21636131; Eh
thumbnail.jpeg3aKuniyil, RosithaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31+g(d)-946.185668584; Eh
thumbnail.jpegts_2b-3´bKuniyil, RosithaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB97D6-31+g(d); LANL2DZ-1971.94892191; Eh
thumbnail.jpeg1aKuniyil, RosithaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31+g(d)-1455.24832627; Eh
thumbnail.jpeg1Kuniyil, RosithaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31+g(d)-1355.30019457; Eh
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