Swern, TS for exo S-inversion, Def2-QZVPP, superfine, G = -823.604044, ΔG = 30.2 (G = -823.652146 for pericyclic TS) ==> IRC
DOI: 10.14469/hpc/13068 Metadata
Created: 2023-08-17 15:17
Last modified: 2023-09-11 11:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| endo-inv.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| endo-inv.log | 6MB | chemical/x-gaussian-log | Gaussian log file |
| endo-inv.fchk | 41MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 3KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 75MB | chemical/x-rawbinaryarray | Raw Binary Array File |
| endo-inv-4_tot_ener.svg | 114KB | image/svg+xml | IRC energy profile |
| endo-inv_tot_ener.svg | 107KB | image/svg+xml | IRC energy profile |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/13106 | Mechanism of the Swern oxidation: Associated transition states for K1-k4 vs K0 vs Kinv (Scheme 1) |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.14469/hpc/12404 | Transition state location |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -823.400723 |
| inchi | InChI=1S/C9H12OS/c1-11(2)10-8-9-6-4-3-5-7-9/h3-7H,1,8H2,2H3 |
| inchikey | DGDMAZFEOJLLBP-UHFFFAOYSA-N |