Deltamethrin, cyano enol, G = -6278.739930 DG = 20.0
DOI: 10.14469/hpc/7995 Metadata
Created: 2021-03-19 07:27
Last modified: 2021-03-23 17:16
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 | 2MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 89MB | 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/8020 | Deltamethrin - a polymorphed insecticide |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -6278.739930 |
| inchi | InChI=1S/C22H19Br2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17,20,25H,1-2H3/t17-,20-/m0/s1 |
| inchikey | ATZQXSLCFLNQLN-PXNSSMCTSA-N |