5Br2 + 2,4,6-tributylbenzene in CCl4, wheland Intermediate WI-II ΔG = -26445.884641

DOI: 10.14469/hpc/4942 Metadata

Created: 2019-01-10 17:40

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 585KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 87MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 7KB application/xml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/4838 5Br2 + 2,4,6-tributylbenzene

Subject Keywords

KeywordValue
Gibbs_Energy -26445.884641
inchi InChI=1S/C18H30Br.Br3H.3Br2/c1-15(2,3)13-10-14(16(4,5)6)12-18(19,11-13)17(7,8)9;1-3-2;3*1-2/h10-12H,1-9H3;3H;;;
inchi InChI=1S/C18H30Br.4Br2.Br/c1-15(2,3)13-10-14(16(4,5)6)12-18(19,11-13)17(7,8)9;4*1-2;/h10-12H,1-9H3;;;;;
inchikey LJBMNBAAXFWZAX-UHFFFAOYSA-N
inchikey QEABXZFGIYRLJB-UHFFFAOYSA-N

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