DOI: 10.14469/hpc/12566 Metadata

Created: 2023-05-20 09:56

Last modified: 2023-05-21 15:28

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
QACSUI02.gjf	803	chemical/x-gaussian-input	Gaussian input file
QACSUI02.log	197KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	4MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	1KB	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	-506.135015
inchi	InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)
inchikey	ZFSLODLOARCGLH-UHFFFAOYSA-N

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