C6H5F-Benzene-B3LYP/aug-cc-pvdz

DOI: 10.14469/hpc/8890 Metadata

Created: 2021-09-07 17:06

Last modified: 2021-10-27 15:20

Author: Alexandre Dumon

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
fluorobenzene.gjf 891 chemical/x-gaussian-input Gaussian input file
fluorobenzene.log 157KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 2MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 1KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/9857 B3LYP/aug-cc-pvdz

Subject Keywords

KeywordValue
Gibbs_Energy -331.464539
inchi InChI=1S/C6H5F/c7-6-4-2-1-3-5-6/h1-5H
inchikey PYLWMHQQBFSUBP-UHFFFAOYSA-N

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