DOI: 10.14469/hpc/13776 Metadata

Created: 2024-02-10 07:50

Last modified: 2024-02-14 12:44

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
Procter2-3-3-7-2-4-2-3-2.gjf	3KB	chemical/x-gaussian-input	Gaussian input file
Procter2-3-3-7-2-4-2-3-2.log	932KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	75MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	7KB	chemical/x-cml	Optimised geometry
Rawbinaryarray.baf	125MB	chemical/x-rawbinaryarray	Raw Binary Array File

Member of collection / collaboration

DOI	Description
10.14469/hpc/12218	Borate-Catalysed Direct Amidation Reactions of Coordinating Substrates – Mechanistic Insights and New Catalyst Development

Subject Keywords

Keyword	Value
Gibbs_Energy	-2662.331077
inchi	InChI=1S/C24H19B3Cl3NO3/c28-22-15-7-4-12-19(22)25-32-26(20-13-5-8-16-23(20)29)34-27(33-25,21-14-6-9-17-24(21)30)31-18-10-2-1-3-11-18/h1-17H,31H2
inchi	InChI=1S/C18H12B3Cl3O3.C6H7N/c22-16-10-4-1-7-13(16)19-25-20(14-8-2-5-11-17(14)23)27-21(26-19)15-9-3-6-12-18(15)24;7-6-4-2-1-3-5-6/h1-12H;1-5H,7H2
inchi	InChI=1S/C24H19B3Cl3NO3/c28-22-15-7-4-12-19(22)25-32-26(20-13-5-8-16-23(20)29)34-27(33-25,21-14-6-9-17-24(21)30)31-18-10-2-1-3-11-18/h1-17H,31H2
inchikey	LPYLMRFLDSZPHV-UHFFFAOYSA-N
inchikey	YZIIYXJKZUTPAM-UHFFFAOYSA-N

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