1,3,5-trifluorobenzene

DOI: 10.14469/hpc/9683 Metadata

Created: 2021-10-23 12:46

Last modified: 2022-05-21 09:30

Author: Alexandre Dumon

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
input.gjf 1KB chemical/x-gaussian-input Gaussian input file
input.log 177KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 3MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 1KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/9649 3.3 - Supertesting set 19F NMR

Subject Keywords

KeywordValue
Gibbs_Energy -529.816740
inchi InChI=1S/C6H3F3/c7-4-1-5(8)3-6(9)2-4/h1-3H
inchikey JXUKFFRPLNTYIV-UHFFFAOYSA-N

Edit