5Br2 + 2,4,6-tributylbenzene in CCl4, Product III, ΔG = -26445.892488

DOI: 10.14469/hpc/4905 Metadata

Created: 2018-12-17 07:11

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 2MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 88MB 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/4838 5Br2 + 2,4,6-tributylbenzene

Subject Keywords

KeywordValue
Gibbs_Energy -26445.892488
inchi InChI=1S/C18H34Br10/c1-14(2,3)11-8-10(15(4,5)9-29-23-20)12(19)17-13(11)31(17)25-27(22)32(24-21)18(16(17,6)7)30-28-26-33(18)28/h8,13,23-26H,9H2,1-7H3/t13-,17+,18-/m1/s1
inchi InChI=1S/C18H29Br.4Br2.BrH/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9;4*1-2;/h10-11H,1-9H3;;;;;1H
inchikey DCVLFRXRPXHTGX-UHFFFAOYSA-N
inchikey JCGPTKHMBLGSGP-JEBQAFNWSA-N
inchikey DCVLFRXRPXHTGX-UHFFFAOYSA-N

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