3Br2 + 2,4,6-tributylbenzene in CCl4, loss of tBu Product II, Ion-pair precursor , ÎG = -16149.141220
DOI: 10.14469/hpc/4898 Metadata
Created: 2018-12-15 07:05
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 | 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 | -16149.141220 |
| inchi | InChI=1S/C14H21Br.C4H9.Br3H.Br2/c1-13(2,3)10-7-11(14(4,5)6)9-12(15)8-10;1-4(2)3;1-3-2;1-2/h7-9H,1-6H3;1-3H3;3H; |
| inchi | InChI=1S/C14H21Br.C4H9.2Br2.Br/c1-13(2,3)10-7-11(14(4,5)6)9-12(15)8-10;1-4(2)3;2*1-2;/h7-9H,1-6H3;1-3H3;;; |
| inchikey | AOHPMMUYAQSQAA-UHFFFAOYSA-N |
| inchikey | KCSQAJLQOIOJMQ-UHFFFAOYSA-N |