DOI: 10.14469/hpc/9695 Metadata

Created: 2021-10-23 13:07

Last modified: 2022-05-21 09:31

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	1KB	chemical/x-gaussian-input	Gaussian input file
input.log	334KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	7MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	2KB	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	-916.781322
inchi	InChI=1S/C7HF5O2/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h(H,13,14)
inchikey	YZERDTREOUSUHF-UHFFFAOYSA-N

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