DCM-CFCl2CFCl2-B3LYP+GD3BJ/def2svpp

DOI: 10.14469/hpc/9022 Metadata

Created: 2021-09-15 09:23

Last modified: 2021-10-27 16:11

Author: Alexandre Dumon

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
difluorotetrachloroethane.gjf 686 chemical/x-gaussian-input Gaussian input file
difluorotetrachloroethane.log 118KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 1MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 1KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/9859 B3LYP+GD3BJ/def2svpp

Subject Keywords

KeywordValue
Gibbs_Energy -2115.956127
inchi InChI=1S/C2Cl4F2/c3-1(4,7)2(5,6)8
inchikey UGCSPKPEHQEOSR-UHFFFAOYSA-N

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