Deltamethrin, S,R,R G = -6278.769188

DOI: 10.14469/hpc/8007 Metadata

Created: 2021-03-21 07:34

Last modified: 2021-03-23 17:54

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
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

DOIDescription
10.14469/hpc/8020 Deltamethrin - a polymorphed insecticide

Subject Keywords

KeywordValue
Gibbs_Energy -6278.769188
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

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