3Br2 + 2,4,6-tributylbenzene in CCl4, loss of tBu TS3, ΔG= -16149.100670

DOI: 10.14469/hpc/4774 Metadata

Created: 2018-11-07 08:33

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 1MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 65MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 6KB application/xml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/4839 3Br2 + 2,4,6-tributylbenzene

Subject Keywords

KeywordValue
Gibbs_Energy -16149.100670
inchi InChI=1S/C14H21Br.C4H9.Br5H3/c1-13(2,3)10-7-11(14(4,5)6)9-12(15)8-10;1-4(2)3;1-3-5-4-2/h7-9H,1-6H3;1-3H3;3-5H
inchi InChI=1S/C18H30Br.2Br2.Br/c1-15(2,3)13-10-14(16(4,5)6)12-18(19,11-13)17(7,8)9;2*1-2;/h10-12H,1-9H3;;;
inchikey JIAIYZACZJUVJY-UHFFFAOYSA-N
inchikey YIHKKCPVEXWWMN-UHFFFAOYSA-N
inchikey JIAIYZACZJUVJY-UHFFFAOYSA-N

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