5Br2 + 2,4,6-tributylbenzene in CCl4, TS3, ΔG = -26445.878918

DOI: 10.14469/hpc/4915 Metadata

Created: 2018-12-25 19:16

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 -26445.878918
inchi InChI=1S/C14H21Br.C4H9.Br3H.3Br2/c1-13(2,3)10-7-11(14(4,5)6)9-12(15)8-10;1-4(2)3;1-3-2;3*1-2/h7-9H,1-6H3;1-3H3;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 JKCYGWAKBLFJSD-UHFFFAOYSA-N
inchikey QEABXZFGIYRLJB-UHFFFAOYSA-N

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