3Br2 + 2,4,6-tributylbenzene in CCl4, loss of tBu TS3, ÎG= -16149.100670
DOI: 10.14469/hpc/4774 Metadata
Created: 2018-11-07 08:33
Last modified: 2019-02-05 16:48
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
Filename | Size | Type | Description |
---|---|---|---|
input.gjf | 3KB | chemical/x-gaussian-input | Gaussian input file |
gaussian.log | 1MB | 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
DOI | Description |
---|---|
10.14469/hpc/4839 | 3Br2 + 2,4,6-tributylbenzene |
Subject Keywords
Keyword | Value |
---|---|
Gibbs_Energy | -16149.100670 |
inchi | InChI=1S/C14H21Br.C4H9.Br5H3/c1-13(2,3)10-7-11(14(4,5)6)9-12(15)8-10;1-4(2)3;1-3-5-4-2/h7-9H,1-6H3;1-3H3;3-5H |
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 | JIAIYZACZJUVJY-UHFFFAOYSA-N |
inchikey | YIHKKCPVEXWWMN-UHFFFAOYSA-N |
inchikey | JIAIYZACZJUVJY-UHFFFAOYSA-N |