DOI: 10.14469/hpc/10444 Metadata

Created: 2022-05-11 11:35

Last modified: 2022-05-12 18:11

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-p.gjf	5KB	chemical/x-gaussian-input	Gaussian input file
kemp-p.log	1MB	chemical/x-gaussian-log	Gaussian log file
kemp-p.fchk	11MB	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	-587.814073
inchi	InChI=1S/C7H4NO.CO2/c8-5-6-3-1-2-4-7(6)9;2-1-3/h1-4H;
inchi	InChI=1S/C8H4NO3/c10-6-2-1-3-7-5(6)4-9-8(11,12)13-7/h1-3H
inchi	InChI=1S/C7H4NO.CO2/c8-5-6-3-1-2-4-7(6)9;2-1-3/h1-4H;
inchikey	JZPJBRMQCMYJHZ-UHFFFAOYSA-N
inchikey	HEOFWIXKZIYERN-UHFFFAOYSA-N

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