DOI: 10.14469/hpc/15317 Metadata

Created: 2025-07-03 10:58

Last modified: 2025-07-03 12:48

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
trifluorotoluene.gjf	991	chemical/x-gaussian-input	Gaussian input file
trifluorotoluene.log	262KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	21MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	2KB	chemical/x-cml	Optimised geometry
Rawbinaryarray.baf	41MB	chemical/x-rawbinaryarray	Raw Binary Array File

Member of collection / collaboration

DOI	Description
10.14469/hpc/333	blog

Subject Keywords

Keyword	Value
Gibbs_Energy	-569.309837
inchi	InChI=1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H
inchikey	GETTZEONDQJALK-UHFFFAOYSA-N

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