Computational study on the mechanism of the reaction of carbondioxide with siloxy silanes Collection home page

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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

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Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 42
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg26-Apr-20171bKuniyil, RosithaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31+g(d); LANL2DZ-1971.97853112; Eh
thumbnail.jpeg26-Apr-2017dmfKuniyil, RosithaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31+g(d)-248.368009832; Eh
thumbnail.jpeg26-Apr-2017flourideKuniyil, RosithaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31+g(d)-99.9474079937; Eh
thumbnail.jpeg26-Apr-2017fsime2phKuniyil, RosithaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31+g(d)-700.615866293; Eh
thumbnail.jpeg26-Apr-20174bKuniyil, RosithaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31+g(d); LANL2DZ-1462.92720857; Eh
thumbnail.jpeg26-Apr-2017ts_1a-2aKuniyil, RosithaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB97D6-31+g(d)-1455.23598411; Eh
thumbnail.jpeg26-Apr-20175aKuniyil, RosithaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31+g(d)-1134.67902534; Eh
thumbnail.jpeg26-Apr-2017ts_1b-2bKuniyil, RosithaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB97D6-31+g(d); LANL2DZ-1971.96726912; Eh
thumbnail.jpeg26-Apr-2017H3O+Kuniyil, RosithaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31+g(d)-76.7673119194; Eh
thumbnail.jpeg26-Apr-20174aKuniyil, RosithaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31+g(d)-946.189729969; Eh
thumbnail.jpeg26-Apr-2017H2OKuniyil, RosithaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31+g(d)-76.3889040602; Eh
thumbnail.jpeg26-Apr-20173bKuniyil, RosithaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31+g(d); LANL2DZ-1462.91762053; Eh
thumbnail.jpeg26-Apr-2017ts_3a-4aKuniyil, RosithaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB97D6-31+g(d)-946.177445572; Eh
thumbnail.jpeg26-Apr-20173´aKuniyil, RosithaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31+g(d)-1455.21637284; Eh
thumbnail.jpeg26-Apr-20172aKuniyil, RosithaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D--1455.23831740; Eh
thumbnail.jpeg26-Apr-2017ts_2a-3´aKuniyil, RosithaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB97D6-31+g(d)-1455.21636131; Eh
thumbnail.jpeg26-Apr-20173aKuniyil, RosithaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31+g(d)-946.185668584; Eh
thumbnail.jpeg26-Apr-2017ts_2b-3´bKuniyil, RosithaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB97D6-31+g(d); LANL2DZ-1971.94892191; Eh
thumbnail.jpeg26-Apr-20171aKuniyil, RosithaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31+g(d)-1455.24832627; Eh
thumbnail.jpeg26-Apr-20171Kuniyil, RosithaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31+g(d)-1355.30019457; Eh
Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 42
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