Swern, TS in the presence of Cl(-)NHMe3(+), Def2-TZVPP, G = -1458.953030 ==>alt position for Cl(-) next to NMe3 G = -1458.949803
DOI: 10.14469/hpc/13088 Metadata
Created: 2023-08-20 14:21
Last modified: 2023-08-22 09:53
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| exo-ts1-NMe3-2Cl-2-6.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| exo-ts1-NMe3-2Cl-2-6.log | 587KB | 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 |
| rawbinaryarray.baf | 47MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/13107 | Mechanism of the Swern oxidation: Models including Me3N/Me3NH+Cl(-) |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.14469/hpc/12396 | Lower energy isomer for TS differing in positioni of Cl(-) |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1458.949803 |
| inchi | InChI=1S/C7H7O.C3H10N.C2H5S.Cl/c8-6-7-4-2-1-3-5-7;1-4(2)3;1-3-2;/h1-5H,6H2;4H,1-3H3;1H2,2H3; |
| inchikey | LWSRRISZMIHGBQ-UHFFFAOYSA-N |