(E)Bromine Reactants 2 (freq)
DOI: 10.14469/hpc/2929 Metadata
Created: 2017-08-20 11:01
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 | 4KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 579KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 13MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 7KB | application/xml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/2926 | Tosylmalonate [3,3]-sigmatropic rearrangement 293.7 K |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C23H27BrO6SSi/c1-17-8-10-18(11-9-17)7-6-16-29-23(30-32(3,4)5)21(22(25)28-2)31(26,27)20-14-12-19(24)13-15-20/h6-15H,16H2,1-5H3/b7-6+,23-21+ |
| inchikey | ZDLWVFKDDOGLPT-ANEJOTCDSA-N |