DCM-CFCl2CFCl2-wb97xd/aug-cc-pvdz

DOI: 10.14469/hpc/9029 Metadata

Created: 2021-09-15 10:16

Last modified: 2021-10-27 16:15

Author: Alexandre Dumon

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
difluorotetrachloroethane.gjf 659 chemical/x-gaussian-input Gaussian input file
difluorotetrachloroethane.log 122KB 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/9861 WB97xd/aug-cc-pvdz

Subject Keywords

KeywordValue
Gibbs_Energy -2116.653492
inchi InChI=1S/C2Cl4F2/c3-1(4,7)2(5,6)8
inchikey UGCSPKPEHQEOSR-UHFFFAOYSA-N

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