2,2,2-trifluoroacetyl fluoride-Acetone-wb97xd/aug-cc-pvdz

DOI: 10.14469/hpc/9626 Metadata

Created: 2021-10-21 14:46

Last modified: 2021-11-10 14:05

Author: Alexandre Dumon

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
2-2-2-trifluoroacetyl fluoride.gjf 655 chemical/x-gaussian-input Gaussian input file
2-2-2-trifluoroacetyl fluoride.log 162KB 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/9861 WB97xd/aug-cc-pvdz

Subject Keywords

KeywordValue
Gibbs_Energy -550.726284
inchi InChI=1S/C2F4O/c3-1(7)2(4,5)6
inchikey DCEPGADSNJKOJK-UHFFFAOYSA-N

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