p-C6H4F2-Chloroform-B3LYP+GD3BJ/aug-cc-pvdz

DOI: 10.14469/hpc/9569 Metadata

Created: 2021-10-21 14:08

Last modified: 2021-11-10 12:53

Author: Alexandre Dumon

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
p-C6H4F2.gjf 921 chemical/x-gaussian-input Gaussian input file
p-C6H4F2.log 174KB 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/9858 B3LYP+GD3BJ/aug-cc-pvdz

Subject Keywords

KeywordValue
Gibbs_Energy -430.743754
inchi InChI=1S/C6H4F2/c7-5-1-2-6(8)4-3-5/h1-4H
inchikey QUGUFLJIAFISSW-UHFFFAOYSA-N

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