IRC for 2,3-epoxidation of 1,3-di-tert-butyl 1,2-epoxybromoallene by DMDO, TZVP basis set.

DOI: 10.14469/hpc/1060 Metadata

Created: 2016-07-23 08:55

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 4MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 7MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 5KB 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/C11H19BrO2.C3H6O/c1-8(2,3)7-10(13-7)11(12,14-10)9(4,5)6;1-3(2)4/h7H,1-6H3;1-2H3/t7-,10-,11+;/m0./s1
inchikey VAQSVRNLFSFLEC-VHAYCGLKSA-N

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