DOI: 10.14469/hpc/14564 Metadata

Created: 2024-08-17 16:17

Last modified: 2024-08-17 17:33

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
bergmann-(Et)2-3-2-2-3-3-3-3.gjf	1KB	chemical/x-gaussian-input	Gaussian input file
bergmann-(Et)2-3-2-2-3-3-3-3.log	818KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	16MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	3KB	chemical/x-cml	Optimised geometry

Member of collection / collaboration

DOI	Description
10.14469/hpc/14546	Mechanism of the Masamune-Bergman reaction

Subject Keywords

Keyword	Value
Gibbs_Energy	-388.577087
inchi	InChI=1S/C10H13/c1-3-5-7-9-10-8-6-4-2/h7,9-10H,3-4H2,1-2H3/b10-9-
inchikey	AEDQGWIDFJZDOJ-KTKRTIGZSA-N

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