p-C6H4F2-heptane-wb97xd/aug-pcSseq1

DOI: 10.14469/hpc/9558 Metadata

Created: 2021-10-21 13:51

Last modified: 2021-10-29 10:54

Author: Alexandre Dumon

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
p-C6H4F2.gjf 2KB chemical/x-gaussian-input Gaussian input file
p-C6H4F2.log 239KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 4MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 1KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/9863 Wb97xd/aug-pcSseq1

Subject Keywords

KeywordValue
Gibbs_Energy -430.508139
inchi InChI=1S/C6H4F2/c7-5-1-2-6(8)4-3-5/h1-4H
inchikey QUGUFLJIAFISSW-UHFFFAOYSA-N

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