DOI: 10.14469/hpc/14997 Metadata

Created: 2025-02-25 02:50

Last modified: 2025-02-26 06:45

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
uncat-2.gjf	3KB	chemical/x-gaussian-input	Gaussian input file
uncat-2.log	26MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	50MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	6KB	chemical/x-cml	Optimised geometry
Rawbinaryarray.baf	92MB	chemical/x-rawbinaryarray	Raw Binary Array File

Member of collection / collaboration

DOI	Description
10.14469/hpc/14977	Catalytic amidation : Uncatalysed reaction

Associated DOIs

Current dataset ...	DOI	Description
References	10.14469/hpc/14991	TS location
References	10.14469/hpc/15001	IRC for Proton transfer component

Subject Keywords

Keyword	Value
inchi	InChI=1S/C7H9N.2C7H6O2/c8-6-7-4-2-1-3-5-7;2*8-7(9)6-4-2-1-3-5-6/h1-5H,6,8H2;2*1-5H,(H,8,9)
inchi	InChI=1S/C14H14NO.C7H6O2.HO/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,11,15H2;1-5H,(H,8,9);1H
inchi	InChI=1S/C7H9N.2C7H6O2/c8-6-7-4-2-1-3-5-7;2*8-7(9)6-4-2-1-3-5-6/h1-5H,6,8H2;2*1-5H,(H,8,9)
inchikey	NLJLQASZWCVFKY-UHFFFAOYSA-N
inchikey	FSCFJOLGAFFNHX-UHFFFAOYSA-N
inchikey	NLJLQASZWCVFKY-UHFFFAOYSA-N

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