DOI: 10.14469/hpc/11674 Metadata

Created: 2022-11-02 13:58

Last modified: 2022-11-07 16:32

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
dimethoxyborate.gjf	980	chemical/x-gaussian-input	Gaussian input file
dimethoxyborate.log	187KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	561KB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	1KB	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	-330.765614
inchi	InChI=1S/C2H7BO3/c1-5-3(4)6-2/h4H,1-2H3
inchikey	CXVAUNIKYTWEFC-UHFFFAOYSA-N

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