Fluoroform-DMSO-B3LYP/def2svpp

DOI: 10.14469/hpc/9326 Metadata

Created: 2021-10-08 13:45

Last modified: 2021-11-10 12:45

Author: Alexandre Dumon

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
fluoroform.gjf 527 chemical/x-gaussian-input Gaussian input file
fluoroform.log 103KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 325KB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 787 chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/9860 B3LYP/def2svpp

Subject Keywords

KeywordValue
Gibbs_Energy -337.977005
inchi InChI=1S/CHF3/c2-1(3)4/h1H
inchikey XPDWGBQVDMORPB-UHFFFAOYSA-N

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