p-C6H4F2-Acetone-MP2/aug-cc-pvdz/NMR

DOI: 10.14469/hpc/9479 Metadata

Created: 2021-10-10 13:49

Last modified: 2021-11-10 12:55

Author: Alexandre Dumon

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
p-C6H4F2-NMR.gjf 874 chemical/x-gaussian-input Gaussian input file
p-C6H4F2-NMR.log 36KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 3MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 1KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/9856 MP2/aug-cc-pvdz

Subject Keywords

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

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