Fluoroethane-diethylether-wb97xd/def2svpp

DOI: 10.14469/hpc/8821 Metadata

Created: 2021-09-06 17:01

Last modified: 2022-03-29 11:05

Author: Alexandre Dumon

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
fluoroethane.gjf 726 chemical/x-gaussian-input Gaussian input file
fluoroethane.log 122KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 305KB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 1KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/9862 WB97xd/def2svpp

Subject Keywords

KeywordValue
Gibbs_Energy -178.820358
inchi InChI=1S/C2H5F/c1-2-3/h2H2,1H3
inchikey UHCBBWUQDAVSMS-UHFFFAOYSA-N

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