DOI: 10.14469/hpc/10992 Metadata

Created: 2022-08-23 09:38

Last modified: 2024-10-20 14:31

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-GS-cis-4-3-2.gjf	1KB	chemical/x-gaussian-input	Gaussian input file
Rappe3-GS-cis-4-3-2.log	6MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	14MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	3KB	chemical/x-cml	Optimised geometry

Member of collection / collaboration

DOI	Description
10.14469/hpc/11051	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. TS2 pathway

Subject Keywords

Keyword	Value
Gibbs_Energy	-3348.735981
inchi	InChI=1S/C4H5BrO.Na.5H2O/c1-2-3(5)4(2)6;;;;;;/h2-3H,1H3;;5*1H2/q;+1;;;;;/p-1/t2-,3-;;;;;;/m1....../s1
inchi	InChI=1S/C4H14BrO6.Na/c5-3-2-1-18-11(17-18)15-8-14-9(4(2)3)16-10(12-6)13-7;/h2-3,6-7,10H,1H2;/q+1;-1/t2-,3-;/m1./s1
inchi	InChI=1S/C4H5BrO.Na.5H2O/c1-2-3(5)4(2)6;;;;;;/h2-3H,1H3;;5*1H2/q;+1;;;;;/p-1/t2-,3-;;;;;;/m1....../s1
inchikey	TZHZEFHLUZWZOB-SWLXLVAMSA-N
inchikey	DECHZZJYCHFJSG-QKDXNPRKSA-M

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