3Br2 + 2,4,6-tributylbenzene in CCl4, WI-II GD3BJ Def2-TZVPP -16149.114535

DOI: 10.14469/hpc/4932 Metadata

Created: 2019-01-06 18:30

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 901KB 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 -16149.114535
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;;;
inchi InChI=1S/C18H30Br.Br3H.Br2/c1-15(2,3)13-10-14(16(4,5)6)12-18(19,11-13)17(7,8)9;1-3-2;1-2/h10-12H,1-9H3;3H;
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 DZOIBCVCMSCLGW-UHFFFAOYSA-N
inchikey JIAIYZACZJUVJY-UHFFFAOYSA-N

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