DOI: 10.14469/hpc/11689 Metadata

Created: 2022-11-03 07:48

Last modified: 2022-11-07 16:35

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
actic-acid+N-methylacetamide.gjf	2KB	chemical/x-gaussian-input	Gaussian input file
actic-acid+N-methylacetamide.log	2MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	7MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	6KB	chemical/x-cml	Optimised geometry

Member of collection / collaboration

DOI	Description
10.14469/hpc/11700	Molecule collection for catalytic amidation using a single-boron catalyst model for B(OR)3 and B(OR)R'

Subject Keywords

Keyword	Value
Gibbs_Energy	-1091.133606
inchi	InChI=1S/C14H13NO.C7H6O2/c16-14(13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12;8-7(9)6-4-2-1-3-5-6/h1-10H,11H2,(H,15,16);1-5H,(H,8,9)
inchi	InChI=1S/C21H19NO3/c23-21(19-14-8-3-9-15-19)25-26-24-20(18-12-6-2-7-13-18)22-16-17-10-4-1-5-11-17/h1-15,22H,16H2
inchi	InChI=1S/C14H13NO.C7H6O2/c16-14(13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12;8-7(9)6-4-2-1-3-5-6/h1-10H,11H2,(H,15,16);1-5H,(H,8,9)
inchikey	LXHUXDGPTFXUME-UHFFFAOYSA-N
inchikey	IPXCVRBIROAUQO-UHFFFAOYSA-N

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