2-2-3-3-4-4-5-5-octafluoropentan-1-ol-B3LYP/aug-cc-pvdz/Conformer5

DOI: 10.14469/hpc/9253 Metadata

Created: 2021-10-08 13:34

Last modified: 2022-04-03 08:37

Author: Alexandre Dumon

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
5.gjf 1KB chemical/x-gaussian-input Gaussian input file
5.log 614KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 8MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 2KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/9242 3.3 - PredictionSet-19FNMR

Subject Keywords

KeywordValue
Gibbs_Energy -1066.969737
inchi InChI=1S/C5H4F8O/c6-2(7)4(10,11)5(12,13)3(8,9)1-14/h2,14H,1H2
inchikey JUGSKHLZINSXPQ-UHFFFAOYSA-N

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