Rappe, ring opening, Ph, (cis), 3H2O.Na+, Def2-TZVPP, TS2, G =-3540.461833

DOI: 10.14469/hpc/10959 Metadata

Created: 2022-08-20 19:49

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

FilenameSizeTypeDescription
Rappe3-6-2-2-2-3-9-6-5.gjf 2KB chemical/x-gaussian-input Gaussian input file
Rappe3-6-2-2-2-3-9-6-5.log 1MB 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

DOIDescription
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

KeywordValue
Gibbs_Energy -3540.461833
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 YVTRIBGREATICB-GYVLRMCWSA-N

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