Swern, TS for exo S-inversion, Def2-QZVPP/CPCM, superfine, G = -823.604044, ΔG= 30.2 kcal/mol (G = -823.652146 for pericyclic H-transfer TS)
DOI: 10.14469/hpc/12404 Metadata
Created: 2023-03-21 09:13
Last modified: 2023-10-16 10:57
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| exo-inv-7.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| exo-inv-7.log | 164KB | chemical/x-gaussian-log | Gaussian log file |
| endo-inv.fchk | 40MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 3KB | chemical/x-cml | Optimised geometry |
| rawbinaryarray.baf | 69MB | chemical/x-rawbinaryarray | Raw Binary Array File |
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/12379 | Swern oxidation, TS1 exo, B3LYP+GD3+BJ/Def2-QZVPP, SCRF=DCM, G = -823.652146 DG = 7.1 |
| References | 10.14469/hpc/12391 | Swern oxidation, TS1 exo, B3LYP+GD3+BJ/Def2-QZVPP, SCRF=DCM, G = -823.652146 |
| References | 10.14469/hpc/13068 | IRC reaction profile |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -823.604044 |
| 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 |