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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

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Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 24
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg3-Feb-2017H_solventFernández, VíctorGaussian; 09; EM64L-G09RevD.01Single point StructureRM062X--2045.29984337; Eh
thumbnail.jpeg3-Feb-2017H_gasFernández, VíctorGaussian; 09; EM64L-G09RevD.01Single point StructureONIOM; M062X; UFF--1059.74111348; Eh
thumbnail.jpeg3-Feb-2017TS3-H2O_gasFernández, VíctorGaussian; 09; EM64L-G09RevD.01Single point StructureONIOM; M062X; UFF--983.303119139; Eh
thumbnail.jpeg3-Feb-2017TS3-H2O_solventFernández, VíctorGaussian; 09; EM64L-G09RevD.01Single point StructureRM062X--1968.82808174; Eh
thumbnail.jpeg3-Feb-2017A_solventFernández, VíctorGaussian; 09; EM64L-G09RevD.01Single point StructureRM062X--615.796231246; Eh
thumbnail.jpeg3-Feb-2017E_solventFernández, VíctorGaussian; 09; EM64L-G09RevD.01Single point StructureRM062X--2045.30787183; Eh
thumbnail.jpeg3-Feb-2017A_gasFernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM062X--615.630458379; Eh
thumbnail.jpeg3-Feb-2017E_gasFernández, VíctorGaussian; 09; EM64L-G09RevD.01Single point MinimumONIOM; M062X; UFF--983.345688212; Eh
thumbnail.jpeg3-Feb-2017C_solventFernández, VíctorGaussian; 09; EM64L-G09RevA.02Single point StructureRM062X--1352.98288875; Eh
thumbnail.jpeg3-Feb-2017TS1-H2O_gasFernández, VíctorGaussian; 09; EM64L-G09RevD.01Single point MinimumONIOM; M062X; UFF--1059.67291675; Eh
thumbnail.jpeg3-Feb-2017TS1-H2O_solventFernández, VíctorGaussian; 09; EM64L-G09RevD.01Single point StructureRM062X--2045.23493578; Eh
thumbnail.jpeg3-Feb-2017TS3_gas_Fernández, VíctorGaussian; 09; EM64L-G09RevD.01Single point StructureONIOM; M062X; UFF--983.303119139; Eh
thumbnail.jpeg3-Feb-2017F_gasFernández, VíctorGaussian; 09; EM64L-G09RevD.01Single point MinimumONIOM; M062X; UFF--983.330405137; Eh
thumbnail.jpeg3-Feb-2017Water_gasFernández, VíctorGaussian; 09; EM64L-G09RevA.02Single point StructureRM062X--76.4207896597; Eh
thumbnail.jpeg3-Feb-2017TS2_gasFernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization TSONIOM; M062X; UFF--983.258099066; Eh
thumbnail.jpeg3-Feb-2017D_solventFernández, VíctorGaussian; 09; EM64L-G09RevD.01Single point StructureRM062X--1968.88215506; Eh
thumbnail.jpeg3-Feb-2017Water_solvFernández, VíctorGaussian; 09; EM64L-G09RevA.02Single point StructureRM062X--76.4253004768; Eh
thumbnail.jpeg3-Feb-2017F_solventFernández, VíctorGaussian; 09; EM64L-G09RevD.01Single point StructureRM062X--1968.85589687; Eh
thumbnail.jpeg3-Feb-2017TS1_gasFernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization TSONIOM; M062X; UFF--983.264095149; Eh
thumbnail.jpeg3-Feb-2017TS3_solventFernández, VíctorGaussian; 09; EM64L-G09RevD.01Single point StructureRM062X--1968.82808174; Eh
Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 24
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