4-(trifluoromethyl)benzoic acid

DOI: 10.14469/hpc/9881 Metadata

Created: 2021-11-01 10:41

Last modified: 2022-05-21 09:36

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 497KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 7MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 2KB 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 -757.657376
inchi InChI=1S/C8H5F3O2/c9-8(10,11)6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)
inchikey SWKPKONEIZGROQ-UHFFFAOYSA-N

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