2,2,2-trifluoroacetyl fluoride-Acetone-MP2/aug-cc-pvdz/OPT

DOI: 10.14469/hpc/9492 Metadata

Created: 2021-10-10 13:51

Last modified: 2021-10-27 15:19

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 632 chemical/x-gaussian-input Gaussian input file
2-2-2-trifluoroacetyl fluoride.log 153KB 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/9856 MP2/aug-cc-pvdz

Subject Keywords

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

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