2,2,2-trifluoroacetyl fluoride-DCM-B3LYP/def2svpp

DOI: 10.14469/hpc/9414 Metadata

Created: 2021-10-08 14:04

Last modified: 2022-04-21 15:57

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 651 chemical/x-gaussian-input Gaussian input file
2-2-2-trifluoroacetyl fluoride.log 172KB 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/9860 B3LYP/def2svpp

Subject Keywords

KeywordValue
Gibbs_Energy -550.388117
inchi InChI=1S/C2F4O/c3-1(7)2(4,5)6
inchikey DCEPGADSNJKOJK-UHFFFAOYSA-N

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