Rappe, ring opening, (trans), Na+.4H2O, Def2-TZVPP, TS2 (GS = -3348.781560), G = -3348.767818, DG = 8.6

DOI: 10.14469/hpc/10952 Metadata

Created: 2022-08-19 17:47

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
Rappe3-6-2-2-2-3-2-4-4-7.gjf 1KB chemical/x-gaussian-input Gaussian input file
Rappe3-6-2-2-2-3-2-4-4-7.log 179KB chemical/x-gaussian-log Gaussian log file
Rappe3-6-2-2-2.fchk 14MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 3KB 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 -3348.767818
inchi InChI=1S/C4H6BrO2.Na.4H2O/c1-2-3(5)4(2,6)7;;;;;/h2-3,6H,1H3;;4*1H2/t2-,3-,4+;;;;;/m0...../s1
inchikey VYIPQKZBGVCDKB-YIJWYSCISA-N

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