Rappe, TS5, G = -2881.196797, ΔG = 22.6

DOI: 10.14469/hpc/11043 Metadata

Created: 2022-08-26 06:50

Last modified: 2025-05-14 09:08

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
Rappe-HBr-3-4.gjf 1KB chemical/x-gaussian-input Gaussian input file
Rappe-HBr-3-4.log 378KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 4MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 2KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/11178 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. TS5 pathways

Subject Keywords

KeywordValue
Gibbs_Energy -2881.196797
Gibbs_Energy -5531.541949
inchi InChI=1S/C4H7BrO2/c1-2-3(5)4(6)7/h2-3,6-7H,1H3/t3-/m0/s1
inchi InChI=1S/C4H7BrO2/c1-2-3(5)4(2,6)7/h2-3,6-7H,1H3/t2-,3+/m1/s1
inchikey WFXDLUATHKKXPA-VKHMYHEASA-N
inchikey DWBSGYYWBGHVPR-GBXIJSLDSA-N

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