DOI: 10.14469/hpc/14663 Metadata

Created: 2024-10-09 17:42

Last modified: 2024-10-09 18:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
H3CBH3-2.gjf	614	chemical/x-gaussian-input	Gaussian input file
H3CBH3-2.log	387KB	chemical/x-gaussian-log	Gaussian log file
H3BBH3.fchk	1MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	1KB	chemical/x-cml	Optimised geometry

Member of collection / collaboration

DOI	Description
10.14469/hpc/14662	A one-electron bond in methyl-λ1-borane.

Subject Keywords

Keyword	Value
Gibbs_Energy	-53.243688
inchi	InChI=1S/B2H6/c1-2/h1-2H3
inchikey	BICXJRSTHFRECD-UHFFFAOYSA-N

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