oxonium cation 12...Br(-) x-ray conformation methanol TS Def2-TZVPPD, reactant
DOI: 10.14469/hpc/1149 Metadata
Created: 2016-08-01 20:39
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 | 10KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 343KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 30MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 0 | chemical/x-cml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/344 | braddock |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C13H21BrClO3.Br/c1-7-5-13-10(15)6-12(18-13)9(14)3-4-11(16)8(2)17-7;/h4,7-13,16H,3,5-6H2,1-2H3;/t7-,8+,9+,10-,11-,12+,13-;/m1./s1 |
| inchikey | CHPXGMWQXONRPZ-YUTAABOWSA-N |