DOI: 10.14469/hpc/11424 Metadata

Created: 2022-10-13 09:14

Last modified: 2022-10-13 17:35

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
gaussian-3-8-3-2-4-4.gjf	1KB	chemical/x-gaussian-input	Gaussian input file
gaussian-3-8-3-2-4-4.log	563KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	21MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	4KB	chemical/x-cml	Optimised geometry

Member of collection / collaboration

DOI	Description
10.14469/hpc/10353	Amidation

Subject Keywords

Keyword	Value
Gibbs_Energy	-841.545963
inchi	InChI=1S/2C7H6O2/c2*8-7(9)6-4-2-1-3-5-6/h2*1-5H,(H,8,9)
inchi	InChI=1S/C14H12O4/c1-3-7-11(8-4-1)13-15-19-17-14(18-20-16-13)12-9-5-2-6-10-12/h1-10H
inchi	InChI=1S/2C7H6O2/c2*8-7(9)6-4-2-1-3-5-6/h2*1-5H,(H,8,9)
inchikey	AHHRXYTUSBYPBT-UHFFFAOYSA-N
inchikey	WXBLLCUINBKULX-UHFFFAOYSA-N

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