DOI: 10.14469/hpc/10488 Metadata

Created: 2022-05-14 09:45

Last modified: 2022-05-14 10:20

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-3.gjf	5KB	chemical/x-gaussian-input	Gaussian input file
kemp-5-nitro-3.log	786KB	chemical/x-gaussian-log	Gaussian log file
kemp.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	-792.593328
inchi	InChI=1S/C8H3N2O5/c9-7(8(12)13)5-3-4(10(14)15)1-2-6(5)11/h1-3H
inchikey	VTHXGMJXCAJKCQ-UHFFFAOYSA-N

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