DOI: 10.14469/hpc/11197 Metadata

Created: 2022-09-22 16:33

Last modified: 2025-03-27 14:06

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
checkpoint-2.gjf	1KB	chemical/x-gaussian-input	Gaussian input file
checkpoint-2.log	2MB	chemical/x-gaussian-log	Gaussian log file
checkpoint-2.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/11181	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. TS6/7 homologue.

Subject Keywords

Keyword	Value
inchi	InChI=1S/C6H8O2.Br/c1-2-3-4-5-6(7)8;/h2-5H,1H3,(H,7,8);/b3-2+,5-4-;
inchikey	YLRRVKCBDWNLAO-MYGSIZLJSA-N

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