5Br2 + 2,4,6-tributylbenzene in CCl4, Reactant I, ÎG = -26445.899358
DOI: 10.14469/hpc/4834 Metadata
Created: 2018-12-04 17:01
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 | 793KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 87MB | 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/4838 | 5Br2 + 2,4,6-tributylbenzene |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -26445.899358 |
| inchi | InChI=1S/C18H30.5Br2/c1-16(2,3)13-10-14(17(4,5)6)12-15(11-13)18(7,8)9;5*1-2/h10-12H,1-9H3;;;;; |
| inchikey | FRDFWTBAFJETQT-UHFFFAOYSA-N |