Fluoroform-Benzene-wb97xd/aug-cc-pvdz

DOI: 10.14469/hpc/9365 Metadata

Created: 2021-10-08 13:51

Last modified: 2021-10-27 15:34

Author: Alexandre Dumon

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
fluoroform.gjf 520 chemical/x-gaussian-input Gaussian input file
fluoroform.log 106KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 771KB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 787 chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/9861 WB97xd/aug-cc-pvdz

Subject Keywords

KeywordValue
Gibbs_Energy -338.191443
inchi InChI=1S/CHF3/c2-1(3)4/h1H
inchikey XPDWGBQVDMORPB-UHFFFAOYSA-N

Edit