3Br2 + 2,4,6-tributylbenzene in CCl4, WI-III after 1,2 shift, GD3BJ Def2-TZVPP -16149.118826
DOI: 10.14469/hpc/4944 Metadata
Created: 2019-01-13 07:53
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 | 514KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 65MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 0 | 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 | -16149.118826 |
| inchi | InChI=1S/C18H30Br.Br3H.Br2/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9;1-3-2;1-2/h10-11,13H,1-9H3;3H;/t13-;;/m0../s1 |
| inchikey | PLTXBASNUYAYHI-GXKRWWSZSA-N |