DOI: 10.14469/hpc/10489 Metadata

Created: 2022-05-14 09:45

Last modified: 2022-05-14 10:21

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
kemp-5-nitro-g-2.gjf	5KB	chemical/x-gaussian-input	Gaussian input file
kemp-5-nitro-g-2.log	726KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	15MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	2KB	chemical/x-cml	Optimised geometry

Member of collection / collaboration

DOI	Description
10.14469/hpc/10465	Calibration: Decarboxylation of 3-Carboxybenzisoxazole and 5-nitro,3-carboxybenzisoxazole

Subject Keywords

Keyword	Value
Gibbs_Energy	-792.609561
inchi	InChI=1S/C8H3N2O5/c11-8(12)7-5-3-4(10(13)14)1-2-6(5)15-9-7/h1-3H
inchikey	ZHCSQDYGNONXPR-UHFFFAOYSA-N

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