TS for 1,2-epoxidation of unsubstituted bromoallene

DOI: 10.14469/hpc/446 Metadata

Created: 2016-05-01 10:44

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 1KB chemical/x-gaussian-input Gaussian input file
gaussian.log 314KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 1MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 2KB chemical/x-cml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/442 Regioselective epoxidation of substituted bromoallenes.

Subject Keywords

KeywordValue
inchi InChI=1S/C3H3Br.C3H6O2/c1-2-3-4;1-3(2,4)5/h3H,1H2;1-2H3
inchikey WDMPSAUCYHHIKD-UHFFFAOYSA-N

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