DOI: 10.14469/hpc/10485 Metadata

Created: 2022-05-14 09:44

Last modified: 2022-05-14 10:19

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-5-2-2-2.gjf	5KB	chemical/x-gaussian-input	Gaussian input file
kemp-5-2-2-2.log	289KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.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	-588.006049
inchi	InChI=1S/C8H4NO3/c10-8(11)7-5-3-1-2-4-6(5)12-9-7/h1-4H
inchikey	LZOSOKCSINVNEE-UHFFFAOYSA-N

Edit