DOI: 10.14469/hpc/11687 Metadata

Created: 2022-11-02 20:35

Last modified: 2022-11-07 16:33

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
Phenylmethoxyborate.gjf	1KB	chemical/x-gaussian-input	Gaussian input file
Phenylmethoxyborate.log	285KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	1MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	2KB	chemical/x-cml	Optimised geometry

Member of collection / collaboration

DOI	Description
10.14469/hpc/11700	Molecule collection for catalytic amidation using a single-boron catalyst model for B(OR)3 and B(OR)R'

Subject Keywords

Keyword	Value
Gibbs_Energy	-447.140822
inchi	InChI=1S/C7H9BO2/c1-10-8(9)7-5-3-2-4-6-7/h2-6,9H,1H3
inchikey	LBBMOAOCCQOIAQ-UHFFFAOYSA-N

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