GS for atropisomerisation in dichloro polysiphenol, OH isomer, G = -1760.360064

DOI: 10.14469/hpc/10745 Metadata

Created: 2022-07-28 16:23

Last modified: 2022-07-30 16:01

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
gaussian-18.gjf 1KB chemical/x-gaussian-input Gaussian input file
gaussian-18.log 761KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 5MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 4KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/10735 Atropisomerisation in dichloropolysiphenol

Subject Keywords

KeywordValue
Gibbs_Energy -1760.360064
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

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