Michael_addition_vs_Diels_Alder

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Please use this identifier to cite or link to this collection: doi:10.19061/iochem-bd-1-28

This dataset derived results are published in:

Manuscript title: Light-Driven Enantioselective Organocatalytic beta-Benzylation of Enals

Journal: Angew. Chem. Int. Ed.

DOI: 10.1002/anie.201612159

PreviewTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetLinksEnergySolv.Vibr.Orb.
thumbnail.jpegH_solventFernández, VíctorGaussian; 09; EM64L-G09RevD.01Single point StructureRM062X--2045.29984337; Eh
thumbnail.jpegH_gasFernández, VíctorGaussian; 09; EM64L-G09RevD.01Single point StructureONIOM; M062X; UFF--1059.74111348; Eh
thumbnail.jpegTS3-H2O_gasFernández, VíctorGaussian; 09; EM64L-G09RevD.01Single point StructureONIOM; M062X; UFF--983.303119139; Eh
thumbnail.jpegTS3-H2O_solventFernández, VíctorGaussian; 09; EM64L-G09RevD.01Single point StructureRM062X--1968.82808174; Eh
thumbnail.jpegA_solventFernández, VíctorGaussian; 09; EM64L-G09RevD.01Single point StructureRM062X--615.796231246; Eh
thumbnail.jpegE_solventFernández, VíctorGaussian; 09; EM64L-G09RevD.01Single point StructureRM062X--2045.30787183; Eh
thumbnail.jpegA_gasFernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM062X--615.630458379; Eh
thumbnail.jpegE_gasFernández, VíctorGaussian; 09; EM64L-G09RevD.01Single point MinimumONIOM; M062X; UFF--983.345688212; Eh
thumbnail.jpegC_solventFernández, VíctorGaussian; 09; EM64L-G09RevA.02Single point StructureRM062X--1352.98288875; Eh
thumbnail.jpegTS1-H2O_gasFernández, VíctorGaussian; 09; EM64L-G09RevD.01Single point MinimumONIOM; M062X; UFF--1059.67291675; Eh
thumbnail.jpegTS1-H2O_solventFernández, VíctorGaussian; 09; EM64L-G09RevD.01Single point StructureRM062X--2045.23493578; Eh
thumbnail.jpegTS3_gas_Fernández, VíctorGaussian; 09; EM64L-G09RevD.01Single point StructureONIOM; M062X; UFF--983.303119139; Eh
thumbnail.jpegF_gasFernández, VíctorGaussian; 09; EM64L-G09RevD.01Single point MinimumONIOM; M062X; UFF--983.330405137; Eh
thumbnail.jpegWater_gasFernández, VíctorGaussian; 09; EM64L-G09RevA.02Single point StructureRM062X--76.4207896597; Eh
thumbnail.jpegTS2_gasFernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization TSONIOM; M062X; UFF--983.258099066; Eh
thumbnail.jpegD_solventFernández, VíctorGaussian; 09; EM64L-G09RevD.01Single point StructureRM062X--1968.88215506; Eh
thumbnail.jpegWater_solvFernández, VíctorGaussian; 09; EM64L-G09RevA.02Single point StructureRM062X--76.4253004768; Eh
thumbnail.jpegF_solventFernández, VíctorGaussian; 09; EM64L-G09RevD.01Single point StructureRM062X--1968.85589687; Eh
thumbnail.jpegTS1_gasFernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization TSONIOM; M062X; UFF--983.264095149; Eh
thumbnail.jpegTS3_solventFernández, VíctorGaussian; 09; EM64L-G09RevD.01Single point StructureRM062X--1968.82808174; Eh
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