KCl aromatic, amide trimer

DOI: 10.14469/hpc/12524 Metadata

Created: 2023-05-01 15:58

Last modified: 2023-05-03 23:18

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
LiCl-aromatic-11.gjf 1KB chemical/x-gaussian-input Gaussian input file
LiCl-aromatic-11.log 617KB chemical/x-gaussian-log Gaussian log file
LiCl-aromatic.fchk 12MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 2KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/333 blog

Subject Keywords

KeywordValue
Gibbs_Energy -3686.930478
inchi InChI=1S/C3H6N3O3.3Cl.3K/c7-1-4-2(8)6-3(9)5-1;;;;;;/h1-6H;;;;;;/q-3;;;;3*+1
inchi InChI=1S/C3H3N3O3.3ClH.3K/c7-1-4-2(8)6-3(9)5-1;;;;;;/h4-6H;3*1H;;;/q-3;;;;3*+2/p-3
inchi InChI=1S/C3H3N3O3.3Cl.3K/c7-1-4-2(8)6-3(9)5-1;;;;;;/h4-6H;;;;;;/q-3;;;;3*+1
inchikey ZHDSRCZSJUZSDE-UHFFFAOYSA-K
inchikey UXNMFFMGSVYWPY-UHFFFAOYSA-N
inchikey FGSUTJOPVIVTEF-UHFFFAOYSA-N

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