3Br2 + 2,4,6-tributylbenzene in CCl4, WI-III after 1,2 shift, GD3BJ Def2-TZVPP -16149.118826

DOI: 10.14469/hpc/4944 Metadata

Created: 2019-01-13 07:53

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 514KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 65MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 0 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 -16149.118826
inchi InChI=1S/C18H30Br.Br3H.Br2/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9;1-3-2;1-2/h10-11,13H,1-9H3;3H;/t13-;;/m0../s1
inchikey PLTXBASNUYAYHI-GXKRWWSZSA-N

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