CF3Cl-wb97xd/def2svpp

DOI: 10.14469/hpc/9003 Metadata

Created: 2021-09-09 10:58

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
trifluorochloromethane.gjf 525 chemical/x-gaussian-input Gaussian input file
trifluorochloromethane.log 103KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 464KB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 800 chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/9862 WB97xd/def2svpp

Subject Keywords

KeywordValue
Gibbs_Energy -797.348335
inchi InChI=1S/CClF3/c2-1(3,4)5
inchikey AFYPFACVUDMOHA-UHFFFAOYSA-N

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