Haloamidines, NN cyclisation , SN2 displacement at N IRC

DOI: 10.14469/hpc/5412 Metadata

Created: 2019-04-04 09:48

Last modified: 2019-04-04 10:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 2KB chemical/x-gaussian-input Gaussian input file
gaussian.log 7MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 17MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 3KB application/xml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/5045 The Graham reaction: Deciding upon a "reasonable mechanism".

Subject Keywords

KeywordValue
inchi InChI=1S/C2H3ClN2.Cl.Na.6H2O/c1-2-4-5(2)3;;;;;;;;/h1H3;;;6*1H2/t5-;;;;;;;;/m0......../s1
inchikey QWROIWBTUHIZJN-LMPYOMMYSA-N
inchikey Try -H option for more information.
inchikey QWROIWBTUHIZJN-LMPYOMMYSA-N

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