Relaxe scan for atropisomerisation Cl...Cl bond dichloro polysiphenol

DOI: 10.14469/hpc/3887 Metadata

Created: 2018-03-12 06:58

Last modified: 2022-07-28 16:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 2KB chemical/x-gaussian-input Gaussian input file
gaussian.log 4MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 5MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 4KB application/xml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/10735 Atropisomerisation in dichloropolysiphenol

Subject Keywords

KeywordValue
inchi InChI=1S/C14H10Cl2O4/c15-11-9-5(3-7(17)13(11)19)1-2-6-4-8(18)14(20)12(16)10(6)9/h3-4,17-20H,1-2H2
inchikey NRMHOUWDNIUUDV-UHFFFAOYSA-N

Edit