DOI: 10.14469/hpc/15005 Metadata

Created: 2025-02-26 05:26

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
checkpoint-10-2.gjf	3KB	chemical/x-gaussian-input	Gaussian input file
checkpoint-10-2.log	14MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	62MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	7KB	chemical/x-cml	Optimised geometry
Rawbinaryarray.baf	109MB	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/12412	TS

Subject Keywords

Keyword	Value
inchi	InChI=1S/C14H14NO.C7H5O2.3H2O/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;3*1H2
inchi	InChI=1S/C14H14NO.C7H6O2.2H2O.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);2*1H2;1H
inchi	InChI=1S/C14H14NO.C7H5O2.3H2O/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;3*1H2
inchikey	IXEBRWUHYKLERS-UHFFFAOYSA-N
inchikey	CTSCJDPUPZARAP-UHFFFAOYSA-N
inchikey	IXEBRWUHYKLERS-UHFFFAOYSA-N

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