OC: TS1 proton removal from benzyl chloride by di-isopropylamine, IRC => Ion-pair1 -1837.157021

DOI: 10.14469/hpc/4644 Metadata

Created: 2018-08-25 06:14

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 652KB 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 -1837.157021
inchi InChI=1S/C7H4ClN2O4.C6H16N.C4H9N.C3H4O/c8-4-5-1-2-6(9(11)12)3-7(5)10(13)14;1-5(2)7-6(3)4;1-2-4-5-3-1;1-2-3-4/h1-4H;5-6H,7H2,1-4H3;5H,1-4H2;2-3H,1H2
inchikey NKWTZPGOSATAEH-UHFFFAOYSA-N

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