DOI: 10.14469/hpc/15541 Metadata

Created: 2025-08-27 15:29

Last modified: 2025-09-04 06:29

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
N3O3H2.gjf	498	chemical/x-gaussian-input	Gaussian input file
N3O3H2.log	196KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	1MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	930	chemical/x-cml	Optimised geometry
Rawbinaryarray.baf	8MB	chemical/x-rawbinaryarray	Raw Binary Array File

Member of collection / collaboration

DOI	Description
10.14469/hpc/333	blog

Subject Keywords

Keyword	Value
Gibbs_Energy	-260.427030
inchi	InChI=1S/H2N2O2/c3-1-2-4/h(H,1,4)(H,2,3)
inchikey	NFMHSPWHNQRFNR-UHFFFAOYSA-N

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