DOI: 10.14469/hpc/15484 Metadata

Created: 2025-08-17 09:16

Last modified: 2025-08-17 12:05

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
N2O2-TS-5-2-14.gjf	458	chemical/x-gaussian-input	Gaussian input file
N2O2-TS-5-2-14.log	93KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	1MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	640	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	-259.809650
inchi	InChI=1S/2NO/c2*1-2
inchikey	WKABSBAVFZUDKM-UHFFFAOYSA-N

Edit