1-chloro-2-(trifluoro- methyl)benzene

DOI: 10.14469/hpc/9661 Metadata

Created: 2021-10-23 10:50

Last modified: 2022-05-21 09:29

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 370KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 5MB 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 -1028.730710
inchi InChI=1S/C7H4ClF3/c8-6-4-2-1-3-5(6)7(9,10)11/h1-4H
inchikey DGRVQOKCSKDWIH-UHFFFAOYSA-N

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