Swern, initial TS for proton abstraction by NMe3 + Cl(-), Def2-QZVPP/CPCM, G = -1459.011059

DOI: 10.14469/hpc/13367 Metadata

Created: 2023-10-17 06:13

Last modified: 2023-11-10 06:35

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
exo-react-NMe3.HCla-2-8-8-3.gjf 2KB chemical/x-gaussian-input Gaussian input file
exo-react-NMe3.HCla-2-8-8-3.log 1MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 104MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 5KB chemical/x-cml Optimised geometry
Rawbinaryarray.baf 176MB chemical/x-rawbinaryarray Raw Binary Array File
k0-vs-kinv.txt 1KB text/plain Energy summary

Member of collection / collaboration

DOIDescription
10.14469/hpc/13106 Mechanism of the Swern oxidation: Associated transition states for K1-k4 vs K0 vs Kinv (Scheme 1)

Subject Keywords

KeywordValue
Gibbs_Energy -1459.011059
inchi InChI=1S/C9H12OS.C3H10N.Cl/c1-11(2)10-8-9-6-4-3-5-7-9;1-4(2)3;/h3-7H,1,8H2,2H3;4H,1-3H3;
inchikey XLNYLBHHVGEVPM-UHFFFAOYSA-N

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