DOI: 10.14469/hpc/15001 Metadata

Created: 2025-02-26 04:39

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
ub-PT.gjf	3KB	chemical/x-gaussian-input	Gaussian input file
ub-PT.log	16MB	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
un_ener.svg	189KB	image/svg+xml	IRC Energy profile
un-DM.svg	201KB	image/svg+xml	IRC Dipole moment response
un-BL12.svg	192KB	image/svg+xml	IRC Bond length 1-2
un-BL28.svg	190KB	image/svg+xml	IRC Bond length 2-8
un-BL23.svg	205KB	image/svg+xml	IRC Bond length 2-3

Member of collection / collaboration

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

Associated DOIs

Current dataset ...	DOI	Description
References	10.14469/hpc/14995	TS
References	10.14469/hpc/14997	IRC for C-O cleavage component

Subject Keywords

Keyword	Value
inchi	InChI=1S/C14H14NO.C7H5O2.H2O/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;1H2
inchikey	BAOZXMQYHKDBHW-UHFFFAOYSA-N

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