DOI: 10.14469/hpc/15323 Metadata

Created: 2025-07-04 08:15

Last modified: 2025-07-04 09:00

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-p-2-2.gjf	1KB	chemical/x-gaussian-input	Gaussian input file
trifluorotoluene-p-2-2.log	105KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	22MB	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	-569.585962
inchi	InChI=1S/C7H6F3/c8-7(9,10)6-4-2-1-3-5-6/h2-5H,1H2
inchikey	JNTPSJAWPHIABI-UHFFFAOYSA-N

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