OC: TS4, cyclopropyl C-C bond formation in the presence of di-isopropyl amine freq -1837.175723

DOI: 10.14469/hpc/4645 Metadata

Created: 2018-08-25 07:27

Last modified: 2019-02-05 16:48

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 3KB chemical/x-gaussian-input Gaussian input file
gaussian.log 653KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 23MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 7KB application/xml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/4642 Organocatalytic Cyclopropanation of an enal: (computational) mechanistic understanding

Subject Keywords

KeywordValue
Gibbs_Energy -1837.175723
inchi InChI=1S/C14H16N3O4.C6H15N.Cl.H2O/c18-16(19)13-7-6-12(14(11-13)17(20)21)5-1-2-8-15-9-3-4-10-15;1-5(2)7-6(3)4;;/h2,5-8,11H,1,3-4,9-10H2;5-7H,1-4H3;;1H2/b8-2+;;;
inchikey WISRVBXDIDMODN-QAONFMHHSA-N

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