2-fluorobenzaldehyde

DOI: 10.14469/hpc/9725 Metadata

Created: 2021-10-25 09:48

Last modified: 2022-05-21 09:32

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 219KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 4MB 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 -444.649402
inchi InChI=1S/C7H5FO/c8-7-4-2-1-3-6(7)5-9/h1-5H
inchikey ZWDVQMVZZYIAHO-UHFFFAOYSA-N

Edit