2,2,2-trifluoroacetyl fluoride-Acetone-B3LYP+GD3BJ/def2svpp

DOI: 10.14469/hpc/9620 Metadata

Created: 2021-10-21 14:45

Last modified: 2022-04-26 13:10

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 677 chemical/x-gaussian-input Gaussian input file
2-2-2-trifluoroacetyl fluoride.log 173KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 747KB 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 -550.394987
inchi InChI=1S/C2F4O/c3-1(7)2(4,5)6
inchikey DCEPGADSNJKOJK-UHFFFAOYSA-N

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