1-fluoro-2-nitrobenzene-B3LYP+GD3BJ/aug-cc-pvdz

DOI: 10.14469/hpc/9260 Metadata

Created: 2021-10-08 13:35

Last modified: 2022-04-03 08:38

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 184KB 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/9242 3.3 - PredictionSet-19FNMR

Subject Keywords

KeywordValue
Gibbs_Energy -536.025683
inchi InChI=1S/C6H4FNO2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H
inchikey PWKNBLFSJAVFAB-UHFFFAOYSA-N

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