DOI: 10.14469/hpc/11075 Metadata

Created: 2022-08-28 06:49

Last modified: 2024-10-20 14:32

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-trans-Ph-2-4.gjf	2KB	chemical/x-gaussian-input	Gaussian input file
Rappe3-GS-trans-Ph-2-4.log	2MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	24MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	4KB	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	-3540.470062
inchi	InChI=1S/C9H8BrO2.Na.4H2O/c10-8-7(9(8,11)12)6-4-2-1-3-5-6;;;;;/h1-5,7-8,11H;;4*1H2/t7-,8+,9-;;;;;/m1...../s1
inchi	InChI=1S/C9H16BrO6.Na/c10-8-7(6-4-2-1-3-5-6)9(8)13-19-14-20-15-21-16(9,17-11)18-12;/h1-5,7-8,11-12,14-15H;/q+1;-1/t7-,8+,9-;/m1./s1
inchi	InChI=1S/C9H8BrO2.Na.4H2O/c10-8-7(9(8,11)12)6-4-2-1-3-5-6;;;;;/h1-5,7-8,11H;;4*1H2/t7-,8+,9-;;;;;/m1...../s1
inchikey	SRLBPXFVGRQIKK-RVKMJUHISA-N
inchikey	YVTRIBGREATICB-GYVLRMCWSA-N

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