DOI: 10.14469/hpc/9784 Metadata

Created: 2021-10-25 17:06

Last modified: 2022-05-21 09:33

Author: Alexandre Dumon

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
input.gjf	940	chemical/x-gaussian-input	Gaussian input file
input.log	163KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	3MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	1KB	chemical/x-cml	Optimised geometry

Member of collection / collaboration

DOI	Description
10.14469/hpc/9649	3.3 - Supertesting set 19F NMR

Subject Keywords

Keyword	Value
Gibbs_Energy	-446.648527
inchi	InChI=1S/C5H3F2N/c6-4-2-1-3-5(7)8-4/h1-3H
inchikey	MBTGBRYMJKYYOE-UHFFFAOYSA-N

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