DOI: 10.14469/hpc/15485 Metadata

Created: 2025-08-17 09:37

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-5-2-14-2.gjf	500	chemical/x-gaussian-input	Gaussian input file
N2O2-TS-5-2-14-2.log	123KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	1MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	679	chemical/x-cml	Optimised geometry
Rawbinaryarray.baf	8MB	chemical/x-rawbinaryarray	Raw Binary Array File

Member of collection / collaboration

DOI	Description
10.14469/hpc/15480	The even more mysterious N≡N triple bond in nitric oxide dimer.

Subject Keywords

Keyword	Value
inchi	InChI=1S/N2O2/c3-1-2-4
inchi	InChI=1S/2NO/c2*1-2
inchi	InChI=1S/N2O2/c3-1-2-4
inchikey	AZLYZRGJCVQKKK-UHFFFAOYSA-N
inchikey	WKABSBAVFZUDKM-UHFFFAOYSA-N
inchikey	AZLYZRGJCVQKKK-UHFFFAOYSA-N

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