DOI: 10.14469/hpc/12080 Metadata

Created: 2022-12-21 14:16

Last modified: 2025-03-02 16:10

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
ts-2-6-9.gjf	2KB	chemical/x-gaussian-input	Gaussian input file
ts-2-6-9.log	2MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	22MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	4KB	chemical/x-cml	Optimised geometry

Member of collection / collaboration

DOI	Description
10.14469/hpc/15018	Catalytic amidation: Miscellaneous

Subject Keywords

Keyword	Value
Gibbs_Energy	-747.911749
inchi	InChI=1S/C7H9N.C7H6O2/c8-6-7-4-2-1-3-5-7;8-7(9)6-4-2-1-3-5-6/h1-5H,6,8H2;1-5H,(H,8,9)
inchi	InChI=1S/C14H15NO2/c16-14(13-9-5-2-6-10-13)17-18-15-11-12-7-3-1-4-8-12/h1-10H,11,15H2
inchi	InChI=1S/C7H9N.C7H6O2/c8-6-7-4-2-1-3-5-7;8-7(9)6-4-2-1-3-5-6/h1-5H,6,8H2;1-5H,(H,8,9)
inchikey	BWOXGIVLVZOMEV-UHFFFAOYSA-N
inchikey	YAQDPZIUXFPKJQ-UHFFFAOYSA-N

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