DOI: 10.14469/hpc/10466 Metadata

Created: 2022-05-12 12:02

Last modified: 2022-05-12 18:13

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-5-4-2.gjf	5KB	chemical/x-gaussian-input	Gaussian input file
kemp-5-4-2.log	1MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	18MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	3KB	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	-740.648018
inchi	InChI=1S/C8H4NO3.2H2O/c10-8(11)7-5-3-1-2-4-6(5)12-9-7;;/h1-4H;2*1H2
inchi	InChI=1S/C8H8NO5/c10-8(13-15-11)7-5-3-1-2-4-6(5)14(9-7)16-12/h1-4,11-12H
inchi	InChI=1S/C8H4NO3.2H2O/c10-8(11)7-5-3-1-2-4-6(5)12-9-7;;/h1-4H;2*1H2
inchikey	UMZNAMDYHDKAGX-UHFFFAOYSA-N
inchikey	ZRLDHFWMHYLQON-UHFFFAOYSA-N

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