Deltamethrin, S,R,R G = -6278.769188 TD(nstates=100)
DOI: 10.14469/hpc/8018 Metadata
Created: 2021-03-23 08:09
Last modified: 2021-03-23 17:54
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 | 189KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 66MB | 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 |
|---|---|
| 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/h3-12,17-18,20H,1-2H3/t17-,18+,20-/m0/s1 |
| inchikey | OWZREIFADZCYQD-NSHGMRRFSA-N |