DOI: 10.14469/hpc/10490 Metadata

Created: 2022-05-14 09:46

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-2H2O-ts-3-3-3.gjf	5KB	chemical/x-gaussian-input	Gaussian input file
kemp-2H2O-ts-3-3-3.log	144KB	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	-740.610094
inchi	InChI=1S/C8H4NO3.2H2O/c9-7(8(11)12)5-3-1-2-4-6(5)10;;/h1-4H;2*1H2
inchikey	IZRQZVUOPFSMBD-UHFFFAOYSA-N

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