DOI: 10.14469/hpc/11046 Metadata

Created: 2022-08-26 06:54

Last modified: 2025-05-14 09:07

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
Rappe3-6-2-2-2-3-2-3-6.gjf	1KB	chemical/x-gaussian-input	Gaussian input file
Rappe3-6-2-2-2-3-2-3-6.log	340KB	chemical/x-gaussian-log	Gaussian log file
Rappe3-6-2-2-2-3-2-3.fchk	4MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	2KB	chemical/x-cml	Optimised geometry

Member of collection / collaboration

DOI	Description
10.14469/hpc/11178	Rappe Rearrangement. The origin of cis-stereoselectivity in the conversion of 2,3-dibromo-2-methyl-cyclopropan-1-one to (Z)-but-2-enoic acid. TS5 pathways

Associated DOIs

Current dataset ...	DOI	Description
References	10.14469/hpc/11043	TS5

Subject Keywords

Keyword	Value
Gibbs_Energy	-2881.232889
Gibbs_Energy	-5531.578041
inchi	InChI=1S/C4H7BrO2/c1-2-3(5)4(2,6)7/h2-3,6-7H,1H3/t2-,3+/m1/s1
inchikey	DWBSGYYWBGHVPR-GBXIJSLDSA-N

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