DOI: 10.14469/hpc/14915 Metadata

Created: 2025-01-12 19:42

Last modified: 2025-01-12 20:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
Rappe-N=O-3-2.gjf	972	chemical/x-gaussian-input	Gaussian input file
Rappe-N=O-3-2.log	3MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	1MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	1KB	chemical/x-cml	Optimised geometry

Member of collection / collaboration

DOI	Description
10.14469/hpc/333	blog

Subject Keywords

Keyword	Value
inchi	InChI=1S/C3H5Br2NO/c1-3(5)6(7)2-4/h2-3H,1H3/t3-/m0/s1
inchikey	LDNXLXYPZUNELP-VKHMYHEASA-N

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