PT mechanism for inversion/endo-exo isomerisation via proton transfer to trimethylamine, B3LYP+GD+BJ/Def2-TZVPP/IEFPCM. G = -1458.946171
DOI: 10.14469/hpc/13353 Metadata
Created: 2023-10-11 10:05
Last modified: 2023-10-16 10:55
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| exo-react-inv1.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| exo-react-inv1.log | 317KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 28MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 5KB | chemical/x-cml | Optimised geometry |
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) |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1458.946171 |
| 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 |