bromo-cyclopropanone + HBr ring opening with Br migration, IRC

DOI: 10.14469/hpc/2425 Metadata

Created: 2017-04-05 20:49

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 870 chemical/x-gaussian-input Gaussian input file
gaussian.log 3MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 1MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 1KB chemical/x-cml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/344 braddock

Subject Keywords

KeywordValue
inchi InChI=1S/C3H3BrO.BrH/c1-2-3(4)5;/h2H,1H2;1H
inchi InChI=1S/C3H3BrO.BrH/c1-3(4)2-5;/h3H,1H2;1H/t3-;/m1./s1
inchi InChI=1S/C3H3BrO.BrH/c1-2-3(4)5;/h2H,1H2;1H
inchikey ONISIURONXPQJB-UHFFFAOYSA-N
inchikey LAFNRWBOPZOOCK-AENDTGMFSA-N
inchikey ONISIURONXPQJB-UHFFFAOYSA-N

Edit