DOI: 10.14469/hpc/13766 Metadata

Created: 2024-02-08 09:30

Last modified: 2024-10-02 09:58

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
Procter2-3-3-2-3.gjf	3KB	chemical/x-gaussian-input	Gaussian input file
Procter2-3-3-2-3.log	1MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	82MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	7KB	chemical/x-cml	Optimised geometry
Rawbinaryarray.baf	142MB	chemical/x-rawbinaryarray	Raw Binary Array File

Member of collection / collaboration

DOI	Description
10.14469/hpc/14634	Borate-Catalysed Direct Amidation Reactions of Coordinating Substrates. Computational data

Subject Keywords

Keyword	Value
Gibbs_Energy	-2701.631608
inchi	InChI=1S/C25H21B3Cl3NO3/c29-23-15-7-4-12-20(23)26-33-27(21-13-5-8-16-24(21)30)35-28(34-26,22-14-6-9-17-25(22)31)32-18-19-10-2-1-3-11-19/h1-17H,18,32H2
inchikey	QNMKNQDTWJPYAX-UHFFFAOYSA-N

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